This report was generated on 09-Nov-2010 16:01:42.
* = already updated
Compounds
2 Compounds have structures in PlantCyc but not in BrachyCyc.
ID Name Slot BrachyCyc Value PlantCyc Value
Alkanes an alkane DISPLAY-COORDS-2D NIL ((-4508 -1738) (-3794 -2151) (-3079 -1738) (-2365 -2151))
STRUCTURE-BONDS NIL ((1 2 1) (2 3 1) (3 4 1))
STRUCTURE-ATOMS NIL (C C C R)
Secondary-Alcohols a secondary alcohol DISPLAY-COORDS-2D NIL ((-19446 -9723) (-10239 -9723) (-737 -9723) (-10239 -17973))
STRUCTURE-BONDS NIL ((1 2 1) (2 3 1) (2 4 1))
STRUCTURE-ATOMS NIL (R1 C R2 O)
19 Compounds have structures in BrachyCyc but not in PlantCyc.
ID Name Slot BrachyCyc Value PlantCyc Value
9-cis-Epoxycarotenoids a 9-cis-epoxycarotenoid DISPLAY-COORDS-2D ((-2416 -1238) (-3130 -825) (-3130 0) (-2416 412) (-1702 0) (-1702 -825) (-1833 -1821) (-2829 -1952) (-3845 412) (-987 412) (-987 -412) (-1118 -1408) (-321 -1195) (393 -1607) (393 -2432) (1190 -1394) (1404 -597) (2200 -383) (2414 414) (3211 627) (3424 1424) (4221 1637) (4435 2434) (5232 2648) (5445 3445) (6242 3658) (6456 4455) (1831 997) (5946 2235) (7170 4868) (7170 5693) (7884 4455)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (1 7 1) (1 8 1) (3 9 1 :UP) (5 10 1 :UP) (5 11 1) (6 11 1) (6 12 1 :UP) (12 13 2) (13 14 1) (14 15 1) (14 16 2) (16 17 1) (17 18 2) (18 19 1) (19 20 2) (20 21 1) (21 22 2) (22 23 1) (23 24 2) (24 25 1) (25 26 2) (26 27 1) (19 28 1) (24 29 1) (27 30 2) (30 31 1) (30 32 1)) NIL
STRUCTURE-ATOMS (C C C C C C C C O C O C C C C C C C C C C C C C C C C C C C R C) NIL
12-apo-Carotenals a 12'-apo-carotenal DISPLAY-COORDS-2D ((-32927 -17089) (-25782 -12964) (-18637 -17089) (-11493 -12964) (-4348 -17089) (2797 -12964) (9942 -17089) (17086 -12964) (24231 -17089) (31376 -12964) (38520 -17089) (45665 -12964) (-18637 -25339) (17086 -4714) (45665 -4714) (53561 -16735)) NIL
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (6 7 1) (7 8 2) (8 9 1) (9 10 2) (10 11 1) (11 12 2) (3 13 1) (8 14 1) (12 15 1) (12 16 1)) NIL
STRUCTURE-ATOMS (O C C C C C C C C C C C C C C R) NIL
CPD-10414 a 2,3-cis-flavan-3-ol DISPLAY-COORDS-2D ((-33438 -17000) (-40582 -4625) (-26293 -12875) (-26293 -4625) (-12004 -12875) (-4859 -17000) (2286 -29375) (-4859 -25250) (2286 -12875) (9430 -25250) (9430 -17000) (-12004 -4625) (-19148 -500) (-33438 -500) (-40582 -12875) (16575 -29375) (-4859 -500) (-33438 7750) (-47727 -17000) (-19148 -17000) (2652 -36830) (16205 -13554)) NIL
STRUCTURE-BONDS ((15 19 1) (14 18 1) (12 17 1 :DOWN) (10 16 1) (11 10 2) (9 11 1) (10 7 1) (7 8 2) (6 9 2) (8 6 1) (5 6 1 :DOWN) (12 5 1) (13 12 1) (20 5 1) (4 13 1) (4 3 1) (20 3 1) (14 4 2) (2 14 1) (15 2 2) (3 1 2) (1 15 1) (21 7 1) (11 22 1)) NIL
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O O O O O R1 R2) NIL
CPD-10359 a 2,3-trans-flavan-3-ol DISPLAY-COORDS-2D ((-33438 -17000) (-40582 -4625) (-26293 -12875) (-26293 -4625) (-12004 -12875) (-4859 -17000) (2286 -29375) (-4859 -25250) (2286 -12875) (9430 -25250) (9430 -17000) (-12004 -4625) (-19148 -500) (-33438 -500) (-40582 -12875) (16575 -29375) (-4859 -500) (-33438 7750) (-47727 -17000) (-19148 -17000) (2652 -36830) (16205 -13554)) NIL
STRUCTURE-BONDS ((15 19 1) (14 18 1) (12 17 1 :UP) (10 16 1) (11 10 2) (9 11 1) (10 7 1) (7 8 2) (6 9 2) (8 6 1) (5 6 1 :DOWN) (12 5 1) (13 12 1) (20 5 1) (4 13 1) (4 3 1) (20 3 1) (14 4 2) (2 14 1) (15 2 2) (3 1 2) (1 15 1) (21 7 1) (11 22 1)) NIL
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O O O O O R1 R2) NIL
Flavan-3-ols a flavan-3-ol DISPLAY-COORDS-2D ((325 1650) (1039 1238) (1039 412) (325 0) (-390 412) (-1104 0) (-1818 412) (-1818 1238) (-1104 1650) (-390 1238) (-1104 2474) (-2532 0) (1754 0) (2467 412) (3182 0) (3182 -825) (2467 -1238) (1754 -825) (2467 -2063) (3896 -1238) (3897 412) (1754 1650)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 2) (6 7 1) (7 8 2) (8 9 1) (9 10 2) (5 10 1) (1 10 1) (9 11 1) (7 12 1) (3 13 1 :DOWN) (13 14 2) (14 15 1) (15 16 2) (16 17 1) (17 18 2) (13 18 1) (17 19 1) (16 20 1) (15 21 1) (2 22 1 :DOWN)) NIL
STRUCTURE-ATOMS (C C C O C C C C C C O O C C C C C C R1 O R2 O) NIL
Ceramides a ceramide DISPLAY-COORDS-2D ((0.665236 -0.5064378) (0.776824 -0.80686694) (0.555794 -0.80686694) (0.332618 -0.80686694) (0.665236 -0.87339056) (0.4420601 -0.87339056) (-0.77896994 -0.80686694) (0.10729611 -0.80686694) (-0.111588 -0.80686694) (-1.0 -0.80686694) (0.665236 -1.0) (0.22103 -0.87339056) (-0.22317594 -0.87339056) (0.9978541 -0.80686694) (-0.002145946 -0.87339056) (0.665236 -0.6180258) (-0.33476394 -0.80686694) (-0.89055794 -0.87339056) (-0.444206 -0.87339056) (-0.555794 -0.80686694) (-0.6695279 -0.87339056) (0.8905579 -0.87339056) (0.776824 -0.6802575) (0.555794 -0.6802575)) NIL
STRUCTURE-BONDS ((24 16 1) (23 2 1) (22 2 1) (21 20 1) (20 19 1) (19 17 1) (18 7 1) (17 13 1) (16 23 1) (16 1 2) (15 8 1) (14 22 1) (13 9 1) (12 4 1) (11 5 1) (10 18 1) (9 15 1) (8 12 1) (7 21 1) (6 3 2) (4 6 1) (3 5 1) (2 5 1)) NIL
STRUCTURE-ATOMS (O C C C C C C C C C O C C O C C C C C C C C N R) NIL
Unsulfurated-Sulfur-Acceptors an unsulfurated sulfur acceptor DISPLAY-COORDS-2D (-1061 -324) NIL
STRUCTURE-ATOMS R NIL
Methylated-methyl-acceptors a methylated methyl acceptor DISPLAY-COORDS-2D ((7071 -5893) (-1179 -5893)) NIL
STRUCTURE-BONDS (1 2 1) NIL
STRUCTURE-ATOMS (C R) NIL
Non-Glucosylated-Glucose-Acceptors a non glucosylated glucose acceptor DISPLAY-COORDS-2D (-560 -530) NIL
STRUCTURE-ATOMS R NIL
Glucosylated-Glucose-Acceptors a glucosylated glucose acceptor DISPLAY-COORDS-2D ((0 -2476) (3684 -2476) (3684 -825) (2254 0) (825 -825) (825 -2476) (2254 -2476) (2969 -2062) (2969 -1238) (2254 -825) (1539 -1238) (1539 -2062) (4509 -2490)) NIL
STRUCTURE-BONDS ((11 12 1) (10 11 1) (9 10 1) (8 9 1) (7 12 1) (7 8 1) (12 6 1 :UP) (11 5 1 :DOWN) (10 4 1 :UP) (9 3 1 :DOWN) (8 2 1 :UP) (1 6 1) (2 13 1)) NIL
STRUCTURE-ATOMS (O O O O O C O C C C C C R) NIL
1-4-beta-D-Glucan a 1,4-β-D-glucan DISPLAY-COORDS-2D ((29988 -74115) (108671 -39034) (-6847 -38078) (-15217 -52302) (9656 -38215) (75667 -38761) (42660 -38488) (92170 -38898) (26159 -38352) (59164 -38625) (-7084 -66662) (91932 -67481) (25922 -66935) (58926 -67208) (104367 -60438) (5352 -59619) (71363 -60165) (38356 -59892) (17789 -52575) (83799 -53121) (50793 -52848) (108545 -53324) (104484 -46153) (-2780 -45258) (-6968 -52377) (5469 -45334) (71480 -45880) (38473 -45607) (96234 -46078) (30226 -45532) (63230 -45805) (-2906 -59548) (96109 -60368) (30100 -59821) (63104 -60095) (9531 -52505) (75541 -53051) (42535 -52778) (92049 -53196) (26039 -52650) (59043 -52923) (116804 -53395) (95997 -74662) (62441 -74378) (-3830 -72775)) NIL
STRUCTURE-BONDS ((35 41 1) (34 40 1) (33 39 1) (31 41 1) (30 40 1) (29 39 1) (28 38 1) (28 30 1) (27 37 1) (27 31 1) (26 36 1) (25 32 1) (24 26 1) (24 25 1) (23 29 1) (22 23 1) (41 21 1 :DOWN) (38 21 1 :UP) (39 20 1 :DOWN) (37 20 1 :UP) (40 19 1 :DOWN) (36 19 1 :UP) (18 38 1) (18 34 1) (17 37 1) (17 35 1) (16 36 1) (16 32 1) (15 33 1) (15 22 1) (35 14 1 :UP) (34 13 1 :UP) (33 12 1 :UP) (32 11 1 :UP) (31 10 1 :UP) (30 9 1 :UP) (29 8 1 :UP) (28 7 1 :DOWN) (27 6 1 :DOWN) (26 5 1 :DOWN) (25 4 1 :DOWN) (24 3 1 :UP) (23 2 1 :DOWN) (22 42 1 :UP) (44 14 1) (1 13 1) (43 12 1) (45 11 1)) NIL
STRUCTURE-ATOMS (O O O O O O O O O O C C C C O O O O O O O C C C C C C C C C C C C C C C C C C C C O O O O) NIL
Lipopolysaccharides a lipopolysaccharide DISPLAY-COORDS-2D ((122402 17920) (139365 -109270) (182098 35702) (114614 -37822) (108974 22808) (151740 -5926) (166029 -14176) (144594 -26552) (138311 -1040) (181424 -18301) (146777 22219) (147615 -37822) (169049 -39736) (160205 17331) (135239 -87836) (168671 40589) (130527 19353) (139365 -52111) (157384 9578) (139365 -66402) (180319 -42757) (185549 -39736) (133648 -9116) (179276 27949) (155242 45477) (159990 -87836) (152420 37724) (163708 68735) (122864 -37822) (151740 -73546) (114614 -52111) (122061 -3904) (197924 -32592) (151740 -44967) (169351 84240) (180319 -5926) (150280 73622) (170811 4691) (133989 -30941) (174314 56095) (164115 -37822) (166029 -5926) (187060 7556) (147458 65869) (166870 98312) (180319 -67507) (194609 -59257) (185601 87105) (111455 8735) (180638 115250) (136511 56685) (206175 -18301) (114277 16488) (158745 96880) (194609 -34506) (160799 -54026) (120969 26046) (132219 -113395) (143490 -116415) (200488 2669) (142495 94015) (191244 102610) (160799 -39736) (123834 9795) (146509 -105145) (178157 129323) (196547 96290) (153782 125025) (184920 43455) (189851 32880) (123083 61572) (174345 38523) (106364 -37822) (114614 -29572) (208899 -42757) (192704 23062) (159990 -102126) (217755 17158) (108791 -68883) (208954 25927) (140354 129912) (114614 -46072) (164388 112385) (131548 84829) (132570 150305) (114614 -66402) (156263 110953) (159426 140530) (212456 77331) (218099 92836) (121623 141120) (113089 -93258) (130868 41179) (225508 14336) (121963 162945) (172365 -109270) (114617 38313) (87949 -59257) (105714 160080) (103671 29128) (159426 140530) (104011 50953) (148819 153170) (102654 17504) (183800 144828) (115294 28111) (215618 106908) (228373 -1914) (100070 144575) (108535 167833) (92285 164967) (112476 74211) (198687 60392) (102551 130502) (127606 178451) (117000 191091) (100070 144575) (100750 188225) (73214 154349) (99016 -95738) (80804 -46881) (89804 179040) (122864 -66402) (196207 74465) (82118 32582) (151740 -14176) (158884 -18301) (144594 -18301) (158884 -26552) (151740 -30677) (143955 14466) (173174 -18301) (146436 394) (149258 8146) (135830 13034) (173174 -32592) (133008 5280) (169049 -25447) (181424 -32592) (185549 -25447) (136470 -16869) (147615 -94981) (165848 32837) (154902 23652) (157724 31404) (171151 26517) (151740 -87836) (168329 18764) (139365 -94981) (135239 -44967) (147615 -80691) (139365 -80691) (124883 3848) (126989 -44967) (122864 -52111) (139365 -37822) (126989 -59257) (173174 -46882) (135239 -59257) (193799 -25447) (151740 -102126) (155865 -37822) (163368 46909) (173174 -10051) (173632 12444) (135239 -73546) (160886 60982) (131167 -23190) (166189 54662) (173174 -55132) (135239 -102126) (152761 59549) (180319 -59257) (187464 -46882) (149939 51797) (187464 -55132) (147615 -109270) (119580 10168) (161226 82807) (158404 75054) (197924 -18301) (181757 13877) (155923 89128) (194609 -42757) (151740 -116415) (164924 -46882) (180298 93425) (172173 91992) (141814 50364) (147798 87694) (183119 101178) (177816 107497) (144976 79942) (169691 106065) (159990 -116415) (164115 -94981) (116545 -71705) (195185 8989) (201753 -46882) (198007 16742) (211435 11855) (175335 121571) (193725 88538) (206132 18174) (110489 -59257) (167210 120137) (161907 126458) (199028 82218) (136852 78510) (164115 -123560) (117977 -79830) (172365 -94981) (164388 112385) (128386 55251) (164729 134211) (208613 4102) (207153 83650) (172854 135643) (102239 -59257) (209975 91403) (204671 97723) (125564 47499) (219188 9033) (111656 -85133) (159990 -130705) (176490 -102126) (148479 131345) (117439 46066) (137873 143985) (151301 139098) (112136 52386) (145998 145418) (114958 60139) (95093 -55131) (135051 136233) (119142 155193) (124444 148873) (175675 143396) (103904 -82311) (164115 -137850) (111016 153760) (184741 -102126) (207494 105475) (220621 908) (108195 146008) (95094 -46881) (113498 139687) (109655 66459) (97584 -87614) (159990 -144995) (188866 -109270) (126926 134800) (87949 -42756) (116660 169266) (201510 68145) (97588 158648) (89831 -84793) (164115 -152140) (197116 -109270) (110676 131934) (119482 177018) (87949 -34506) (114178 183338) (94767 150895) (106054 181905) (103232 174152) (106769 -98560) (86642 149462) (83512 -90096) (159990 -159285) (95546 27695) (201241 -116415) (81339 155782) (84160 163535) (209635 69578) (80804 -55132) (80805 -30380) (108202 -106686) (84945 -98221) (164115 -166429) (209491 -116415) (95107 172720) (73659 -59257) (90243 34015) (73659 -34506) (78857 169855) (101881 -111988) (78624 -103524) (159990 -173575) (213616 -123560) (66514 -55132) (66515 -30380) (103315 -120114) (80056 -111648) (221866 -123560) (164115 -180719) (59369 -59257) (59369 -34506) (96994 -125416) (73737 -116951) (225991 -130705) (52224 -55132) (159990 -187864) (59369 -42756) (98427 -133541) (75169 -125076) (234242 -130705) (45080 -59257) (52224 -46882) (92107 -138844) (164115 -195009) (45080 -67507) (68849 -130379) (238367 -137850) (45080 -42756) (93540 -146969) (37934 -71632) (87219 -152272) (70282 -138504) (246617 -137850) (37935 -79882) (37934 -46882) (88652 -160397) (30790 -84007) (82332 -165700) (30790 -92258) (23645 -96383) (83765 -173825) (23645 -104633) (16500 -108758)) NIL
STRUCTURE-BONDS ((1 17 1) (1 53 1) (1 57 1) (1 64 2) (2 58 1) (2 59 1) (2 65 2) (2 171 1) (3 24 1) (3 69 1) (3 70 1) (3 72 2) (4 29 1) (4 73 1) (4 74 1) (4 82 2) (5 53 1) (5 100 1) (5 104 1) (5 106 2) (126 6 1 :UP) (133 6 1 :UP) (7 127 1) (132 7 1 :DOWN) (8 128 1) (8 130 1) (9 133 1) (9 137 1) (10 132 1) (10 140 1) (11 131 1) (144 11 1 :UP) (130 12 1 :DOWN) (12 156 1) (13 136 1) (158 13 1 :DOWN) (14 144 1) (14 148 1) (15 149 1) (15 152 1) (16 143 1) (163 16 1 :DOWN) (135 17 1 :DOWN) (18 150 1) (18 159 1) (134 19 1 :DOWN) (159 20 1 :DOWN) (20 166 1) (21 158 1) (21 174 1) (139 22 1 :UP) (23 141 1) (146 24 1 :UP) (25 163 1) (25 175 1) (147 26 1 :UP) (26 196 1) (145 27 1 :UP) (28 167 1) (180 28 1 :DOWN) (154 29 1 :UP) (151 30 1 :DOWN) (31 155 1) (31 205 1) (32 153 1) (33 160 1) (34 162 1) (35 179 1) (188 35 1 :DOWN) (36 164 1) (37 180 1) (37 193 1) (38 165 1) (39 168 1) (40 169 1) (41 162 2) (42 164 2) (43 182 1) (198 43 1 :UP) (172 44 1 :DOWN) (45 188 1) (45 194 1) (46 173 1) (176 47 1 :UP) (48 187 1) (203 48 1 :DOWN) (49 178 1) (192 50 1 :DOWN) (202 50 1 :UP) (51 189 1) (214 51 1 :UP) (52 181 1) (54 183 1) (55 184 1) (56 186 1) (60 198 1) (60 216 1) (190 61 1 :UP) (62 191 1) (63 186 2) (66 202 1) (66 218 1) (67 203 1) (67 221 1) (68 207 1) (68 227 1) (71 214 1) (71 233 1) (75 199 1) (200 76 1 :UP) (77 196 2) (201 78 1 :UP) (79 197 2) (80 204 1) (81 227 1) (81 235 1) (83 206 1) (84 209 1) (85 229 1) (237 85 1 :DOWN) (86 205 2) (87 213 1) (215 88 1 :DOWN) (89 217 1) (220 90 1 :DOWN) (91 237 1) (91 247 1) (92 224 1) (92 267 1) (93 222 1) (94 223 1) (95 236 1) (254 95 1 :DOWN) (96 226 1) (97 228 1) (98 234 1) (98 276 1) (99 241 1) (256 99 1 :UP) (100 271 1) (230 101 1 :DOWN) (231 102 1 :DOWN) (103 232 1) (105 238 1) (107 243 1) (108 244 1) (245 109 1 :DOWN) (110 254 1) (110 266 1) (111 256 1) (111 274 1) (112 248 1) (113 255 2) (114 260 1) (115 261 1) (116 263 1) (117 264 1) (265 118 1 :UP) (273 119 1 :DOWN) (120 267 2) (121 276 2) (122 282 1) (157 123 1 :DOWN) (123 197 1) (208 124 1 :UP) (124 255 1) (125 284 1) (126 127 1) (126 128 1) (127 129 1) (128 141 1) (129 130 1) (130 162 1 :UP) (131 134 1) (131 135 1) (132 138 1) (132 164 1 :UP) (133 134 1) (135 137 1) (136 138 1) (136 139 1) (137 153 1) (139 140 1) (140 160 1) (141 168 1) (142 147 1) (142 149 1) (142 161 1) (143 145 1) (143 146 1) (144 145 1) (146 148 1) (147 151 1) (148 165 1) (149 171 1 :DOWN) (150 154 1) (150 156 1) (151 152 1) (152 166 1) (153 178 1) (154 155 1) (155 157 1) (157 159 1) (158 170 1) (158 186 1 :UP) (160 181 1) (161 177 1) (163 169 1) (165 182 1) (167 169 1) (167 172 1) (170 173 1) (172 175 1) (173 176 1) (174 176 1) (174 184 1) (175 189 1) (177 185 1) (179 180 1) (179 183 1) (183 190 1) (184 199 1) (185 195 1) (187 188 1) (187 191 1) (190 193 1) (191 192 1) (192 194 1) (193 209 1) (194 213 1) (195 210 1) (196 212 1) (197 211 1) (198 200 1) (200 204 1) (201 204 1) (201 216 1) (201 223 1 :DOWN) (202 206 1) (203 208 1) (205 219 1) (206 207 1) (207 215 1) (208 217 1) (210 225 1) (211 224 1) (212 226 1) (214 222 1) (215 218 1) (217 220 1) (218 238 1) (219 234 1) (220 221 1) (221 243 1) (222 228 1) (223 244 1) (224 239 1) (225 240 1) (226 242 1) (227 230 1) (228 231 1) (229 232 1) (229 235 1) (230 232 1) (231 233 1) (233 248 1) (234 246 1) (235 252 1 :DOWN) (236 237 1) (236 241 1) (239 249 1) (240 250 1) (241 245 1) (242 251 1) (245 247 1) (246 253 1) (247 260 1) (249 257 1) (250 258 1) (251 259 1) (253 262 1) (254 261 1) (255 275 1) (256 264 1) (257 269 1) (258 270 1) (259 272 1) (261 263 1) (262 277 1) (263 265 1) (264 268 1) (265 266 1) (266 282 1) (267 278 1) (268 273 1) (269 279 1) (270 280 1) (271 284 1) (272 281 1) (273 274 1) (274 286 1) (276 283 1) (277 285 1) (278 287 1) (279 288 1) (280 289 1) (281 290 1) (283 291 1) (285 292 1) (287 293 1) (288 294 1) (289 296 1) (290 295 1) (291 297 1) (292 298 1) (293 299 1) (294 300 1) (295 301 1) (296 303 1) (297 302 1) (298 304 1) (299 305 1) (300 306 1) (301 307 1) (302 308 1) (303 311 1) (304 309 1) (305 310 1) (306 313 1) (307 314 1) (308 312 1) (309 315 1) (310 316 1) (312 317 1) (313 319 1) (314 320 1) (315 322 1) (316 318 1) (317 321 1) (318 323 1) (321 324 1) (323 325 1) (324 326 1) (325 328 1) (326 327 1) (327 329 1) (329 330 1)) NIL
STRUCTURE-ATOMS (P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C) NIL
Aldoses an aldose DISPLAY-COORDS-2D ((2425 0) (1212 -3500) (0 -1400) (2425 -1400) (1212 -2100)) NIL
STRUCTURE-BONDS ((4 5 1) (3 5 1) (2 5 1) (1 4 2)) NIL
STRUCTURE-ATOMS (O O R C C) NIL
Thioglucosides a thioglucoside DISPLAY-COORDS-2D ((-12670 -7072) (-19814 -2947) (-19814 5304) (-12670 9429) (-5525 5304) (-5525 -2947) (-26827 -7012) (-26959 9429) (-12670 17679) (1620 9429) (1914 -7366) (7748 -13200) (-34795 -4877)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (2 7 1 :UP) (8 3 1 :DOWN) (4 9 1 :UP) (10 5 1 :DOWN) (6 11 1 :UP) (11 12 1) (7 13 1)) NIL
STRUCTURE-ATOMS (O C C C C C C O O O S R O) NIL
EIF5A-LYSINE an eIF5A lysine DISPLAY-COORDS-2D ((-23982 -15896) (-16838 -20021) (-9693 -15896) (-9693 -7646) (-2548 -20021) (-16838 -28271) (-9693 -32396) (-9693 -40646) (-2548 -44771) (-2548 -53021) (-31127 -20022)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (2 6 1 :UP) (3 5 1) (3 4 2) (6 7 1) (7 8 1) (8 9 1) (9 10 1) (1 11 1)) NIL
STRUCTURE-ATOMS (N C C O EIF5A C C C C N EIF5A) NIL
Keto-Acid a keto acid DISPLAY-COORDS-2D ((7861 810) (14606 -20650) (22101 -8075) (0 -12112) (14661 -12112) (7861 -7440)) NIL
STRUCTURE-BONDS ((5 6 1) (4 6 1) (3 5 1) (2 5 2) (1 6 2)) NIL
STRUCTURE-ATOMS (O O O R C C) NIL
DIACYLGLYCEROL-PYROPHOSPHATE a diacylglycerol pyrophosphate DISPLAY-COORDS-2D ((18800 -67339) (27050 -67339) (35300 -67339) (43550 -67339) (35300 -75589) (18800 -50885) (10550 -50885) (2300 -50885) (2300 -59135) (-5950 -50885) (18800 -42635) (27050 -42635) (35300 -42635) (43550 -42635) (35300 -50885) (35300 -34385) (51800 -42635) (51800 -50885) (51800 -34385) (60050 -42635)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (3 5 2) (1 6 1) (6 7 1) (7 8 1) (8 9 2) (8 10 1) (6 11 1) (11 12 1) (12 13 1) (13 14 1) (13 15 2) (13 16 1) (14 17 1) (17 18 2) (17 19 1) (17 20 1)) NIL
STRUCTURE-ATOMS (C O C R1 O C O C O R2 C O P O O O P O O O) NIL
CPD-7546 S-(4-methylthiobutylhydroximoyl)-L-cysteine DISPLAY-COORDS-2D ((1595 -1702) (2447 -1686) (-2393 -1983) (-326 -2381) (-1764 -2393) (-1051 -1983) (350 -1970) (1087 -2357) (1802 -2769) (2516 -2357) (3100 -2940) (3814 -2528) (4311 -3186) (3814 -1702) (3100 -3765)) NIL
STRUCTURE-BONDS ((7 8 1) (6 4 1) (5 3 1) (5 6 1) (4 7 1) (1 2 1) (1 8 2) (8 9 1) (9 10 1) (10 11 1) (11 12 1) (12 13 1) (12 14 2) (11 15 1)) NIL
STRUCTURE-ATOMS (N O C C S C C C S C C C O O N) NIL
CPD-9600 arabinoxylan DISPLAY-COORDS-2D ((-5009 -884) (-9134 -8029) (-17384 -8029) (-21509 -884) (-17384 6261) (-9134 6261) (-29759 -884) (3241 -884) (-3300 12094) (-23218 12094) (-21082 20063) (11491 -884) (-38009 -884)) NIL
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (4 7 1 :UP) (1 8 1 :DOWN) (6 9 1 :DOWN) (5 10 1 :UP) (10 11 1) (8 12 1) (7 13 1)) NIL
STRUCTURE-ATOMS (C O C C C C O O O O R R2 R1) NIL
1038 Compounds have structure differences between BrachyCyc and PlantCyc.
ID Name Slot BrachyCyc Value PlantCyc Value
CAFFEATE caffeate AROMATIC-RINGS NIL (9 12 8 13 10 7)
ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-27244 -19134) (11462 -18957) (4057 -23365) (19662 -23893) (27157 -27244) (26629 -19485) (-19044 -19134) (-2468 -19134) (-14723 -26275) (-14723 -12080) (-19485 -5378) (-6612 -26275) (-6612 -12080)) ((-10000 -7023) (4207 -6958) (1489 -8576) (7217 -8770) (9968 -10000) (9774 -7152) (-6990 -7023) (-906 -7023) (-5404 -9644) (-5404 -4434) (-7152 -1974) (-2427 -9644) (-2427 -4434))
STRUCTURE-BONDS ((13 8 1) (8 12 2) (11 10 1) (10 13 2) (12 9 1) (8 3 1) (9 7 2) (7 10 1) (6 4 2) (4 5 1) (3 2 2) (2 4 1) (1 7 1)) ((13 8 :AROMATIC) (8 12 :AROMATIC) (11 10 1) (10 13 :AROMATIC) (12 9 :AROMATIC) (8 3 1) (9 7 :AROMATIC) (7 10 :AROMATIC) (6 4 2) (4 5 1) (3 2 2) (2 4 1) (1 7 1))
CPD-520 a quercetin AROMATIC-RINGS NIL ((1 2 4 9 5 17) (3 7 11 22 15 18))
DISPLAY-COORDS-2D ((18637 16499) (11494 12375) (11494 4125) (4349 0) (-2796 4125) (-9940 0) (-17084 4125) (-17084 12375) (-9940 16499) (-2796 12375) (4349 16499) (4349 24749) (-9940 24749) (-24229 0) (18637 0) (25782 4125) (32927 0) (32927 -8250) (25782 -12375) (18637 -8250) (40072 -12375) (26869 -20204)) ((33212 -61314) (55474 -74088) (-33212 -22993) (77372 -61314) (55474 -22993) (-55474 40876) (-33212 2555) (-11314 15328) (77372 -35766) (-11314 40876) (-55474 15328) (10949 -22993) (33212 15328) (-11314 -35766) (-77737 -22993) (10949 2555) (33212 -35766) (-55474 -35766) (99635 -74088) (-100000 -35766) (55474 -100000) (-77737 2555))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 1) (5 6 2) (6 7 1) (7 8 2) (8 9 1) (9 10 2) (5 10 1) (10 11 1) (2 11 1) (11 12 2) (9 13 1) (7 14 1) (3 15 1) (15 16 2) (16 17 1) (17 18 2) (18 19 1) (19 20 2) (15 20 1) (18 21 1) (22 19 1)) ((22 11 :AROMATIC) (18 15 :AROMATIC) (17 5 :AROMATIC) (16 12 2) (16 13 1) (15 22 :AROMATIC) (15 20 1) (14 3 1) (14 12 1) (12 17 1) (11 7 :AROMATIC) (11 6 1) (9 4 :AROMATIC) (8 16 1) (8 10 2) (7 3 :AROMATIC) (7 8 1) (5 9 :AROMATIC) (4 2 :AROMATIC) (4 19 1) (3 18 :AROMATIC) (2 1 :AROMATIC) (2 21 1) (1 17 :AROMATIC))
STRUCTURE-ATOMS (O C C O C C C C C C C O O O C C C C C C O O) (C C C C C O C C C O C C O O C C C C O O O C)
Anthocyanidins an anthocyanidin AROMATIC-RINGS NIL ((11 14 20 12 21 22) (8 16 18 17 9 19) (7 15 22 21 10 13))
DISPLAY-COORDS-2D ((-390 -2475) (3898 -825) (1039 0) (6041 -3712) (4612 -4538) (6041 -2062) (324 -1238) (3898 -3300) (4612 -2062) (1039 -2475) (2468 -825) (2468 -2475) (324 -2062) (3183 -1238) (1039 -825) (4612 -3712) (5327 -2475) (5327 -3300) (3898 -2475) (3183 -2062) (1753 -2062) (1753 -1238)) ((6430 -2475) (2143 -825) (5001 0) (0 -3712) (1429 -4538) (0 -2062) (5716 -1238) (2143 -3300) (1429 -2062) (5001 -2475) (3572 -825) (3572 -2475) (5716 -2062) (2858 -1238) (5001 -825) (1429 -3712) (714 -2475) (714 -3300) (2143 -2475) (2858 -2062) (4287 -2062) (4287 -1238))
STRUCTURE-BONDS ((1 13 1) (2 14 1) (3 15 1) (4 18 1) (5 16 1) (6 17 1) (7 13 1) (15 7 2) (16 8 1) (8 19 2) (9 17 2) (19 9 1) (13 10 2) (10 21 1) (14 11 2) (11 22 1) (12 20 2) (21 12 1) (20 14 1) (22 15 1) (18 16 2) (17 18 1) (19 20 1) (22 21 2)) ((1 13 1) (2 14 1) (3 15 1) (4 18 1) (5 16 1) (6 17 1) (7 13 :AROMATIC) (15 7 :AROMATIC) (16 8 :AROMATIC) (8 19 :AROMATIC) (9 17 :AROMATIC) (19 9 :AROMATIC) (13 10 :AROMATIC) (10 21 :AROMATIC) (14 11 :AROMATIC) (11 22 :AROMATIC) (12 20 :AROMATIC) (21 12 :AROMATIC) (20 14 :AROMATIC) (22 15 :AROMATIC) (18 16 :AROMATIC) (17 18 :AROMATIC) (19 20 1) (22 21 :AROMATIC))
STRUCTURE-ATOMS (O O O O R1 R2 C C C C C O C C C C C C C C C C) (O O O O R1 R1 C C C C C O C C C C C C C C C C)
Glucosinolates a glucosinolate ATOM-CHARGES NIL (15 -1)
DISPLAY-COORDS-2D ((13662 -36440) (6518 -32315) (6518 -24065) (13662 -19939) (20807 -24065) (20807 -32315) (27952 -36440) (27952 -19940) (13662 -11689) (-627 -19940) (-627 -36440) (-627 -44690) (27952 -44690) (36202 -44690) (40327 -51834) (23827 -51834) (48577 -51834) (56827 -51834) (48577 -60084) (48577 -43584) (34493 -57668)) ((1830 -658) (2428 -2045) (1244 -999) (1447 -3265) (1076 -3576) (658 -2201) (1772 -1427) (1854 -2488) (3074 -2249) (3157 -2775) (2353 -1088) (1184 -2619) (2535 -2834) (3014 -3337) (2819 -564) (-325 -1569) (3564 -2464) (1938 -3241) (2881 -1597) (658 -1567))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (6 7 1 :UP) (5 8 1 :DOWN) (4 9 1 :UP) (3 10 1 :DOWN) (2 11 1 :UP) (11 12 1) (7 13 1) (13 14 2) (14 15 1) (13 16 1) (15 17 1) (17 18 1) (17 19 2) (17 20 2) (15 21 1)) ((2 10 1) (2 8 1) (2 9 1) (3 7 1) (4 5 1) (6 12 1) (7 11 1) (10 13 1) (10 17 1) (11 19 2) (11 1 2) (11 15 1) (12 8 1) (13 18 1) (13 14 1) (16 20 1) (18 12 1) (18 4 1) (20 6 1) (20 3 2))
STRUCTURE-ATOMS (O C C C C C S O O O C O C N O C S O O O R) (O C N C O S O O O C S C C O O R1 O C O C)
Rubbers rubber DISPLAY-COORDS-2D ((6068 -20626) (34647 -20626) (63225 -20625) (91804 -20625) (13212 -8251) (41791 -8251) (70370 -8250) (20357 -12376) (48936 -12376) (77515 -12375) (-1077 -8251) (27502 -8251) (56080 -8251) (84659 -8250) (6068 -12376) (34646 -12376) (63225 -12375) (91804 -12375) (98948 -8250) (98948 0) (104782 5834) (129532 14083) (113158 14082) (137782 5833) (129532 -2417) (113095 -2416) (121282 5833) (129532 5833) (113032 5833)) ((140170 -20626) (111591 -20626) (83013 -20625) (54434 -20625) (133026 -8251) (104447 -8251) (75868 -8250) (125881 -12376) (97302 -12376) (68723 -12375) (147315 -8251) (118736 -8251) (90158 -8251) (61579 -8250) (140170 -12376) (111592 -12376) (83013 -12375) (54434 -12375) (47290 -8250) (47290 0) (41456 5834) (16706 14083) (33080 14082) (8456 5833) (16706 -2417) (33143 -2416) (24956 5833) (16706 5833) (33206 5833))
Galactosyl-galactosyl-diacyl-glycerols a digalactosyldiacylglycerol DISPLAY-COORDS-2D ((787300 -127600) (856500 -497500) (-82780 -401870) (198300 -384480) (93060 -88600) (-57110 -157110) (224240 -159920) (572300 -249700) (428300 -165900) (927600 -373600) (-74220 -320210) (286100 -413700) (643300 -289800) (714400 -413700) (714400 -249700) (785500 -373600) (572300 -413700) (72210 -332630) (428300 -413700) (714400 -167700) (856500 -413700) (643300 -373600) (86290 -170340) (9420 -204410) (152530 -219420) (501200 -289800) (428300 -247800) (670 -287850) (357200 -371800) (501200 -371800) (357200 -289800) (641700 -128700) (285550 -248910) (143130 -301380)) ((7873 -1276) (8565 -4975) (0 -3299) (2861 -4957) (1422 0) (0 -838) (2861 -838) (5723 -2497) (4283 -1659) (9276 -3736) (0 -2478) (2861 -4137) (6433 -2898) (7144 -4137) (7144 -2497) (7855 -3736) (5723 -4137) (1440 -2478) (4283 -4137) (2861 -2478) (7144 -1677) (8565 -4137) (6433 -3736) (1440 -820) (711 -1239) (2150 -1239) (5012 -2898) (4283 -2478) (711 -2078) (3572 -3718) (5012 -3718) (2150 -2078) (3572 -2898) (6417 -1287))
STRUCTURE-BONDS ((29 31 1) (27 31 1) (26 30 1) (26 27 1) (24 28 1) (23 25 1) (23 24 1) (19 30 1) (19 29 1) (18 28 1) (30 17 1 :UP) (17 22 1) (16 21 1) (15 20 1) (14 22 1) (14 16 1) (13 22 1) (13 15 1) (29 12 1 :UP) (28 11 1 :UP) (10 21 1) (32 20 1) (27 9 1 :UP) (26 8 1 :DOWN) (25 7 1 :DOWN) (24 6 1 :UP) (23 5 1 :UP) (4 12 1) (3 11 1) (2 21 2) (1 20 2) (31 33 1 :UP) (18 34 1) (25 34 1) (4 34 1 :DOWN)) ((30 33 1) (28 33 1) (27 31 1) (27 28 1) (26 32 1) (25 29 1) (24 26 1) (24 25 1) (33 20 1 :UP) (32 20 1 :DOWN) (19 31 1) (19 30 1) (18 32 1) (18 29 1) (31 17 1 :UP) (17 23 1) (16 22 1) (15 21 1) (14 23 1) (14 16 1) (13 23 1) (13 15 1) (30 12 1 :UP) (29 11 1 :UP) (10 22 1) (34 21 1) (28 9 1 :UP) (27 8 1 :DOWN) (26 7 1 :DOWN) (25 6 1 :UP) (24 5 1 :UP) (4 12 1) (3 11 1) (2 22 2) (1 21 2))
STRUCTURE-ATOMS (O O O O O O O O O R1 C C C C O O O O O C C C C C C C C C C C C R2 O C) (O O O O O O O O O R1 C C C C O O O O O O C C C C C C C C C C C C C R2)
Sulfurated-Sulfur-Acceptors a sulfurated sulfur donor DISPLAY-COORDS-2D ((999 0) (998 0)) ((2000 0))
STRUCTURE-BONDS (1 2 1) NIL
STRUCTURE-ATOMS (S R) (S)
PLASTOQUINOL-1 a plastoquinol DISPLAY-COORDS-2D ((-168000 -232980) (-241100 -110190) (117780 -229140) (403540 -225300) (689320 -221460) (975080 -217630) (1260840 -213790) (1546610 -209950) (1832390 -206110) (2118150 -202280) (2509270 50830) (2519110 -106580) (2391230 121090) (2389820 -192290) (-98210 -108270) (187550 -104430) (473320 -100590) (759090 -96750) (1044870 -92920) (1330630 -89080) (1616390 -85240) (1902150 -81400) (2187930 -77570) (2330810 7280) (-26210 -148560) (259550 -144710) (545320 -140880) (831090 -137040) (1116860 -133200) (1402620 -129360) (1688390 -125530) (1974150 -121690) (2259920 -117850) (44680 -106350) (330440 -102510) (616220 -98670) (901970 -94840) (1187740 -91000) (1473500 -87160) (1759280 -83320) (2045050 -79480) (-169110 -150480) (116670 -146630) (402440 -142800) (688210 -138960) (973970 -135120) (1259730 -131280) (1545500 -127440) (1831280 -123610) (2117040 -119770) (2454460 3030) (2454460 -75650) (2330810 -75650) (2391230 48000) (2389820 -123440)) ((2687080 -232970) (2760180 -110190) (2401310 -229130) (2115550 -225290) (1829780 -221450) (1544020 -217620) (1258260 -213780) (972490 -209940) (686720 -206100) (400960 -202270) (9840 50830) (0 -106580) (127890 121090) (129300 -192280) (2617300 -108270) (2331530 -104430) (2045770 -100590) (1760000 -96750) (1474230 -92920) (1188470 -89080) (902710 -85240) (616950 -81400) (331180 -77570) (188300 7280) (2545300 -148560) (2259540 -144710) (1973770 -140880) (1688000 -137040) (1402240 -133200) (1116480 -129360) (830720 -125530) (544950 -121690) (259190 -117850) (2474410 -106350) (2188650 -102510) (1902880 -98670) (1617120 -94840) (1331360 -91000) (1045600 -87160) (759830 -83320) (474060 -79480) (2688190 -150480) (2402420 -146630) (2116650 -142800) (1830890 -138960) (1545130 -135120) (1259370 -131280) (973600 -127440) (687830 -123610) (402070 -119770) (64650 3030) (64650 -75650) (188300 -75650) (127890 48000) (129300 -123440))
PLASTOQUINONE a plastoquinone DISPLAY-COORDS-2D ((-16799 -23297) (-24109 -11019) (11777 -22913) (40354 -22529) (68930 -22145) (97506 -21762) (126083 -21378) (154659 -20994) (183236 -20610) (211812 -20226) (-9821 -10827) (18755 -10443) (47332 -10059) (75908 -9675) (104485 -9292) (133061 -8908) (161637 -8524) (190214 -8140) (218790 -7757) (-2621 -14856) (25955 -14472) (54531 -14088) (83108 -13704) (111684 -13320) (140260 -12936) (168837 -12553) (197413 -12169) (225989 -11785) (4467 -10635) (33044 -10251) (61620 -9867) (90196 -9484) (118772 -9100) (147349 -8716) (175925 -8332) (204501 -7948) (-16910 -15047) (11667 -14664) (40243 -14280) (68819 -13896) (97395 -13512) (125972 -13129) (154548 -12744) (183125 -12361) (211701 -11977) (233078 -7564) (240222 -11690) (233078 686) (240222 4811) (247367 686) (247367 -7564) (240222 -19940) (240222 13061) (254512 -11689) (254512 4811)) ((455986 0) (468391 -20835) (407493 -651) (359000 -1303) (310507 -1954) (262014 -2605) (213521 -3256) (165028 -3908) (116534 -4559) (68041 -5210) (1670 -48159) (0 -21447) (21702 -60081) (21942 -6905) (444145 -21161) (395652 -21812) (347158 -22464) (298665 -23115) (250172 -23766) (201679 -24417) (153186 -25069) (104693 -25720) (56200 -26371) (31954 -40768) (431927 -14324) (383434 -14976) (334941 -15627) (286448 -16278) (237955 -16930) (189462 -17581) (140969 -18232) (92476 -18883) (43983 -19535) (419898 -21487) (371405 -22138) (322912 -22789) (274419 -23440) (225926 -24092) (177433 -24743) (128940 -25394) (80447 -26046) (456174 -13999) (407681 -14650) (359188 -15301) (310695 -15953) (262202 -16604) (213709 -17255) (165216 -17907) (116722 -18558) (68229 -19209) (10971 -40049) (10971 -26697) (31954 -26697) (21702 -47679) (21942 -18586))
STRUCTURE-BONDS ((36 45 1) (35 44 1) (34 43 1) (33 42 1) (32 41 1) (31 40 1) (30 39 1) (29 38 1) (28 46 1) (27 36 1) (26 35 1) (25 34 1) (24 33 1) (23 32 1) (22 31 1) (21 30 1) (20 29 1) (19 45 2) (19 28 1) (18 44 2) (18 27 1) (17 43 2) (17 26 1) (16 42 2) (16 25 1) (15 41 2) (15 24 1) (14 40 2) (14 23 1) (13 39 2) (13 22 1) (12 38 2) (12 21 1) (11 37 2) (11 20 1) (10 45 1) (9 44 1) (8 43 1) (7 42 1) (6 41 1) (5 40 1) (4 39 1) (3 38 1) (2 37 1) (1 37 1) (47 46 1) (46 48 2) (48 49 1) (49 50 1) (50 51 2) (47 51 1) (47 52 2) (49 53 2) (51 54 1) (50 55 1)) ((53 55 1) (52 55 1) (51 54 1) (51 52 2) (41 50 1) (40 49 1) (39 48 1) (38 47 1) (37 46 1) (36 45 1) (35 44 1) (34 43 1) (33 53 1) (32 41 1) (31 40 1) (30 39 1) (29 38 1) (28 37 1) (27 36 1) (26 35 1) (25 34 1) (24 54 1) (24 53 2) (23 50 2) (23 33 1) (22 49 2) (22 32 1) (21 48 2) (21 31 1) (20 47 2) (20 30 1) (19 46 2) (19 29 1) (18 45 2) (18 28 1) (17 44 2) (17 27 1) (16 43 2) (16 26 1) (15 42 2) (15 25 1) (14 55 2) (13 54 2) (12 52 1) (11 51 1) (10 50 1) (9 49 1) (8 48 1) (7 47 1) (6 46 1) (5 45 1) (4 44 1) (3 43 1) (2 42 1) (1 42 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O O C C) (C C C C C C C C C C C C O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C)
A-GLUCOSYLOXYANTHRAQUINONE a glucosyloxyanthraquinone AROMATIC-RINGS NIL ((11 16 20 19 15 9) (2 6 13 8 3 1))
DISPLAY-COORDS-2D ((1181 931) (1180 1014) (1109 888) (1253 889) (1252 1055) (1107 1055) (1110 807) (1036 929) (1324 931) (1253 808) (1324 1014) (1252 1141) (1035 1013) (980 769) (1395 891) (1395 1055) (947 700) (940 840) (1465 931) (1465 1014) (857 700) (858 841) (968 908) (816 771) (816 630) (818 907) (736 772) (736 645)) ((1974 1556) (1973 1695) (1854 1485) (2094 1487) (2093 1763) (1851 1764) (1855 1349) (1732 1553) (2213 1557) (2095 1351) (2213 1695) (2093 1907) (1730 1694) (1638 1286) (2332 1489) (2332 1764) (1584 1171) (1571 1405) (2450 1557) (2450 1695) (1432 1170) (1434 1406) (1619 1518) (1365 1289) (1364 1054) (1368 1517) (1231 1291) (1230 1079))
STRUCTURE-BONDS ((22 24 1) (19 20 1) (11 9 2) (8 13 2) (25 28 1) (24 27 1 :DOWN) (22 26 1 :UP) (21 25 1 :UP) (21 24 1) (18 23 1 :DOWN) (18 22 1) (17 21 1) (20 16 2) (15 19 2) (14 18 1) (14 17 1) (16 11 1) (9 15 1) (14 7 1 :UP) (13 6 1) (5 12 2) (5 11 1) (4 10 2) (4 9 1) (3 8 1) (3 7 1) (6 2 2) (2 5 1) (1 4 1) (1 3 2) (2 1 1)) ((22 24 1) (19 20 :AROMATIC) (11 9 :AROMATIC) (8 13 :AROMATIC) (25 28 1) (24 27 1 :DOWN) (22 26 1 :UP) (21 25 1 :UP) (21 24 1) (18 23 1 :DOWN) (18 22 1) (17 21 1) (20 16 :AROMATIC) (15 19 :AROMATIC) (14 18 1) (14 17 1) (16 11 :AROMATIC) (9 15 :AROMATIC) (14 7 1 :UP) (13 6 :AROMATIC) (5 12 2) (5 11 1) (4 10 2) (4 9 1) (3 8 :AROMATIC) (3 7 1) (6 2 :AROMATIC) (2 5 1) (1 4 1) (1 3 :AROMATIC) (2 1 :AROMATIC))
Xyloglucans-Xylose a xylose-only xyloglucan DISPLAY-COORDS-2D ((29987 -74112) (108667 -39032) (-6847 -38076) (-15216 -52300) (9656 -38213) (75664 -38759) (42658 -38486) (92164 -38896) (26158 -38350) (59162 -38623) (-7084 -66659) (91926 -67478) (25921 -66932) (63853 -69259) (104363 -60436) (5352 -59617) (71360 -60163) (38354 -59890) (17788 -52573) (83796 -53119) (50791 -52846) (108541 -53322) (104480 -46151) (-2780 -45256) (-6968 -52375) (5469 -45332) (71477 -45878) (38471 -45605) (96230 -46076) (30224 -45530) (63227 -45803) (-2906 -59546) (96105 -60366) (30098 -59819) (63101 -60093) (9531 -52503) (75538 -53049) (42533 -52776) (92043 -53194) (26038 -52648) (59041 -52921) (116799 -53393) (95993 -74659) (-3019 -73838) (-3618 -83539) (5112 -94855) (-1422 -99898) (-9061 -96752) (-10148 -88572) (4021 -86684) (-17776 -85430) (-15590 -101786) (-331 -108070) (70564 -76395) (69965 -89382) (78695 -100700) (72161 -105743) (64522 -102597) (63435 -94415) (77604 -92527) (55806 -91274) (57993 -107631) (73252 -113914) (29388 -83813) (38115 -95129) (31582 -100172) (23945 -97026) (22858 -88846) (37024 -86958) (15228 -85704) (17415 -102060) (32673 -108344)) ((29988 -74115) (108671 -39034) (-6847 -38078) (-15217 -52302) (9656 -38215) (75667 -38761) (42660 -38488) (92168 -38898) (26159 -38352) (59164 -38625) (-7084 -66662) (91930 -67481) (25922 -66935) (58926 -67208) (104367 -60438) (5352 -59619) (71363 -60165) (38356 -59892) (17789 -52575) (83799 -53121) (50793 -52848) (108545 -53324) (104484 -46153) (-2780 -45258) (-6968 -52377) (5469 -45334) (71480 -45880) (38473 -45607) (96234 -46078) (30225 -45532) (63230 -45805) (-2906 -59548) (96109 -60368) (30099 -59821) (63104 -60095) (9531 -52505) (75541 -53051) (42535 -52778) (92047 -53196) (26039 -52650) (59043 -52923) (116804 -53395) (95997 -74662) (62441 -74378) (-3019 -73841) (-3618 -83542) (5112 -94859) (-1422 -99902) (-9061 -96756) (-10148 -88576) (4021 -86688) (-17777 -85434) (-15591 -101790) (-331 -108074) (70567 -79685) (69968 -89386) (78698 -100704) (72164 -105747) (64525 -102601) (63438 -94419) (77607 -92531) (55808 -91278) (57995 -107635) (73255 -113919) (29389 -83816) (38117 -95133) (31583 -100176) (23946 -97030) (22859 -88850) (37026 -86962) (15229 -85708) (17416 -102064) (32674 -108348))
STRUCTURE-BONDS ((35 41 1) (34 40 1) (33 39 1) (31 41 1) (30 40 1) (29 39 1) (28 38 1) (28 30 1) (27 37 1) (27 31 1) (26 36 1) (25 32 1) (24 26 1) (24 25 1) (23 29 1) (22 23 1) (41 21 1 :DOWN) (38 21 1 :UP) (39 20 1 :DOWN) (37 20 1 :UP) (40 19 1 :DOWN) (36 19 1 :UP) (18 38 1) (18 34 1) (17 37 1) (17 35 1) (16 36 1) (16 32 1) (15 33 1) (15 22 1) (35 14 1 :UP) (34 13 1 :UP) (33 12 1 :UP) (32 11 1 :UP) (31 10 1 :UP) (30 9 1 :UP) (29 8 1 :UP) (28 7 1 :DOWN) (27 6 1 :DOWN) (26 5 1 :DOWN) (25 4 1 :DOWN) (24 3 1 :UP) (23 2 1 :DOWN) (22 42 1 :UP) (1 13 1) (43 12 1) (44 11 1) (48 52 1 :UP) (53 47 1 :DOWN) (51 49 1 :DOWN) (48 49 1) (47 48 1) (46 50 1) (46 47 1) (45 50 1) (49 45 1) (44 45 1 :DOWN) (58 62 1 :UP) (63 57 1 :DOWN) (61 59 1 :DOWN) (58 59 1) (57 58 1) (56 60 1) (56 57 1) (55 60 1) (59 55 1) (54 55 1 :DOWN) (1 64 1 :DOWN) (67 71 1 :UP) (72 66 1 :DOWN) (70 68 1 :DOWN) (67 68 1) (66 67 1) (65 69 1) (65 66 1) (64 69 1) (68 64 1) (14 54 1)) ((35 41 1) (34 40 1) (33 39 1) (31 41 1) (30 40 1) (29 39 1) (28 38 1) (28 30 1) (27 37 1) (27 31 1) (26 36 1) (25 32 1) (24 26 1) (24 25 1) (23 29 1) (22 23 1) (41 21 1 :DOWN) (38 21 1 :UP) (39 20 1 :DOWN) (37 20 1 :UP) (40 19 1 :DOWN) (36 19 1 :UP) (18 38 1) (18 34 1) (17 37 1) (17 35 1) (16 36 1) (16 32 1) (15 33 1) (15 22 1) (35 14 1 :UP) (34 13 1 :UP) (33 12 1 :UP) (32 11 1 :UP) (31 10 1 :UP) (30 9 1 :UP) (29 8 1 :UP) (28 7 1 :DOWN) (27 6 1 :DOWN) (26 5 1 :DOWN) (25 4 1 :DOWN) (24 3 1 :UP) (23 2 1 :DOWN) (22 42 1 :UP) (44 14 1) (1 13 1) (43 12 1) (45 11 1) (49 53 1 :UP) (54 48 1 :DOWN) (52 50 1 :DOWN) (49 50 1) (48 49 1) (47 51 1) (47 48 1) (46 51 1) (50 46 1) (45 46 1 :DOWN) (59 63 1 :UP) (64 58 1 :DOWN) (62 60 1 :DOWN) (59 60 1) (58 59 1) (57 61 1) (57 58 1) (56 61 1) (60 56 1) (55 56 1 :DOWN) (1 65 1 :DOWN) (68 72 1 :UP) (73 67 1 :DOWN) (71 69 1 :DOWN) (68 69 1) (67 68 1) (66 70 1) (66 67 1) (65 70 1) (69 65 1) (55 44 1))
STRUCTURE-ATOMS (O O O O O O O O O O C C C C O O O O O O O C C C C C C C C C C C C C C C C C C C C O O O C C C C C O O O O O C C C C C O O O O C C C C C O O O O) (O O O O O O O O O O C C C C O O O O O O O C C C C C C C C C C C C C C C C C C C C O O O O C C C C C O O O O O C C C C C O O O O C C C C C O O O O)
CPD-1790 a maltodextrin DISPLAY-COORDS-2D ((11257 32231) (-3046 40506) (-17347 32231) (-3046 15729) (4105 19889) (4105 28116) (-3046 32231) (-10243 28116) (-10243 19889) (34795 23189) (34795 -1589) (41947 2572) (41947 10798) (34795 14914) (27599 10798) (27599 2572) (87902 -23075) (87902 -6573) (73600 1702) (73600 -23075) (80751 -18915) (80751 -10687) (73600 -6573) (66403 -10687) (66403 -18915) (-17386 15767) (20457 -1550) (59261 -23036) (13316 2575) (-24526 19893) (16723 14706) (49085 14927) (54780 -4396) (51470 -18593)) ((-66900 -198990) (-37120 -117410) (-142880 -236980) (-12090 -258560) (46190 -104030) (-91080 -53960) (-220570 -210650) (66480 -244750) (-37990 -337120) (96690 -170070) (-50070 16840) (-250790 -134250) (-273240 -276690) (118270 -308630) (180430 -180860) (-333670 -123890) (-353100 -265900) (-242590 -353530) (244750 -129930) (-384600 -190360) (-369930 -48780) (-403600 -331510) (249070 -47480) (315540 -172660) (-466190 -181300) (-314680 9930) (322880 -9070) (182590 -860) (386330 -135970) (312520 -255540) (391510 -53530) (208060 78130) (454530 -181300) (465760 -16400))
STRUCTURE-BONDS ((28 34 1) (24 33 1 :DOWN) (13 32 1 :DOWN) (15 31 1 :DOWN) (5 31 1 :DOWN) (26 30 1) (27 29 1) (25 28 1 :UP) (16 27 1 :UP) (9 26 1 :UP) (23 19 1 :UP) (22 18 1 :DOWN) (21 17 1) (21 20 1) (22 21 1) (23 22 1) (24 23 1) (25 24 1) (20 25 1) (14 10 1 :UP) (12 33 1 :DOWN) (12 11 1) (13 12 1) (14 13 1) (15 14 1) (16 15 1) (11 16 1) (8 3 1 :DOWN) (7 2 1 :UP) (6 1 1 :DOWN) (5 4 1) (6 5 1) (7 6 1) (8 7 1) (9 8 1) (4 9 1)) ((1 2 1) (1 3 1 :DOWN) (4 1 1) (2 5 1) (2 6 1 :UP) (7 3 1 :DOWN) (8 4 1) (4 9 1 :UP) (5 10 1) (6 11 1) (12 7 1) (7 13 1) (8 14 1 :DOWN) (10 15 1 :DOWN) (16 12 1) (13 17 1) (13 18 1 :DOWN) (19 15 1 :DOWN) (20 16 1) (16 21 1 :UP) (17 22 1 :UP) (19 23 1) (24 19 1) (20 25 1 :DOWN) (21 26 1) (23 27 1) (23 28 1 :UP) (29 24 1) (24 30 1 :UP) (27 31 1) (28 32 1) (29 33 1 :DOWN) (31 34 1 :DOWN) (10 8 1) (17 20 1) (31 29 1))
STRUCTURE-ATOMS (O O R1 O C C C C C O O C C C C C O O O O C C C C C C C C O O O O O O) (C C O C O C C C O C O O C O O C C O C C C O C C O O O C C O C O O O)
Xyloglucans a xylose/galactose/fucose xyloglucan DISPLAY-COORDS-2D ((29988 -74114) (108669 -39033) (-6847 -38077) (-15217 -52301) (9656 -38214) (75666 -38760) (42659 -38487) (92166 -38897) (26159 -38351) (59163 -38624) (-7084 -66661) (91928 -67480) (25922 -66934) (58925 -67207) (104365 -60437) (5352 -59618) (71362 -60164) (38355 -59891) (17789 -52574) (83798 -53120) (50792 -52847) (108543 -53323) (104482 -46152) (-2780 -45257) (-6968 -52376) (5469 -45333) (71479 -45879) (38472 -45606) (96232 -46077) (30224 -45531) (63229 -45804) (-2906 -59547) (96107 -60367) (30098 -59820) (63103 -60094) (9531 -52504) (75540 -53050) (42534 -52777) (92045 -53195) (26039 -52649) (59042 -52922) (116802 -53394) (95995 -74661) (62440 -74377) (-3019 -73840) (-3618 -83541) (5112 -94857) (-1422 -99900) (-9061 -96754) (-10148 -88575) (4021 -86687) (-17777 -85433) (-15591 -101788) (-331 -108072) (70566 -79684) (69967 -89385) (78697 -100702) (72163 -105745) (64524 -102599) (63437 -94417) (77606 -92529) (55807 -91276) (57994 -107633) (73254 -113917) (92343 -146294) (73623 -123170) (58420 -129590) (56378 -145967) (69540 -155922) (84743 -149504) (79183 -136337) (72599 -131365) (65007 -134571) (63980 -142757) (70567 -147738) (78160 -144532) (83072 -182242) (77422 -188253) (69391 -186365) (67010 -178466) (72661 -172456) (80692 -174344) (58980 -176578) (63740 -192376) (79802 -196151) (70280 -164557) (91102 -184130) (29389 -83815) (38116 -95131) (31582 -100174) (23946 -97028) (22859 -88849) (37025 -86961) (15229 -85707) (17416 -102062) (32673 -108346) (51764 -140724) (33042 -117600) (17842 -124020) (15800 -140397) (28962 -150352) (44162 -143934) (38602 -130767) (32018 -125795) (24429 -129001) (23402 -137187) (29989 -142168) (37579 -138962)) ((2858 -4950) (11432 -5775) (1429 0) (0 -825) (2858 -825) (8574 -4125) (5716 -2475) (10003 -4950) (4287 -1650) (7145 -3300) (0 -2475) (8574 -7425) (2858 -4125) (5716 -5775) (10003 -7425) (1429 -2475) (7145 -5775) (4287 -4125) (2858 -2475) (8574 -5775) (5716 -4125) (10717 -7012) (10717 -6188) (1429 -825) (714 -1238) (2143 -1238) (7859 -4538) (5001 -2888) (10003 -5775) (4287 -2475) (7145 -4125) (714 -2062) (9288 -7012) (3572 -3712) (6430 -5362) (2143 -2062) (7859 -5362) (5001 -3712) (9288 -6188) (3572 -2888) (6430 -4538) (11432 -7425) (11432 -9900) (12860 -6600) (14289 -7425) (11432 -9075) (12860 -9075) (14289 -9075) (12860 -7425) (12146 -7838) (13575 -7838) (12146 -8662) (13575 -8662) (5716 -6600) (8574 -8250) (0 -3300))
STRUCTURE-BONDS ((35 41 1) (34 40 1) (33 39 1) (31 41 1) (30 40 1) (29 39 1) (28 38 1) (28 30 1) (27 37 1) (27 31 1) (26 36 1) (25 32 1) (24 26 1) (24 25 1) (23 29 1) (22 23 1) (41 21 1 :DOWN) (38 21 1 :UP) (39 20 1 :DOWN) (37 20 1 :UP) (40 19 1 :DOWN) (36 19 1 :UP) (18 38 1) (18 34 1) (17 37 1) (17 35 1) (16 36 1) (16 32 1) (15 33 1) (15 22 1) (35 14 1 :UP) (34 13 1 :UP) (33 12 1 :UP) (32 11 1 :UP) (31 10 1 :UP) (30 9 1 :UP) (29 8 1 :UP) (28 7 1 :DOWN) (27 6 1 :DOWN) (26 5 1 :DOWN) (25 4 1 :DOWN) (24 3 1 :UP) (23 2 1 :DOWN) (22 42 1 :UP) (44 14 1) (1 13 1) (43 12 1) (45 11 1) (49 53 1 :UP) (54 48 1 :DOWN) (52 50 1 :DOWN) (49 50 1) (48 49 1) (47 51 1) (47 48 1) (46 51 1) (50 46 1) (45 46 1 :DOWN) (59 63 1 :UP) (64 58 1 :DOWN) (62 60 1 :DOWN) (59 60 1) (58 59 1) (57 61 1) (57 58 1) (56 61 1) (60 56 1) (55 56 1 :DOWN) (65 70 1) (72 66 1 :UP) (73 67 1 :DOWN) (74 68 1 :UP) (75 69 1 :UP) (76 70 1 :UP) (71 72 1) (71 76 1) (72 73 1) (73 74 1) (74 75 1) (75 76 1) (66 62 1) (77 87 1 :UP) (78 85 1 :UP) (79 84 1 :UP) (80 83 1 :DOWN) (81 86 1 :UP) (80 81 1) (79 80 1) (78 79 1) (77 78 1) (82 81 1) (82 77 1) (86 67 1) (1 88 1 :DOWN) (91 95 1 :UP) (96 90 1 :DOWN) (94 92 1 :DOWN) (91 92 1) (90 91 1) (89 93 1) (89 90 1) (88 93 1) (92 88 1) (97 102 1) (104 98 1 :UP) (105 99 1 :DOWN) (106 100 1 :UP) (107 101 1 :UP) (108 102 1 :UP) (103 104 1) (103 108 1) (104 105 1) (105 106 1) (106 107 1) (107 108 1) (98 94 1) (55 44 1)) ((35 41 1) (34 40 1) (33 39 1) (31 41 1) (30 40 1) (29 39 1) (28 38 1) (28 30 1) (27 37 1) (27 31 1) (26 36 1) (25 32 1) (24 26 1) (24 25 1) (23 29 1) (22 23 1) (41 21 1 :DOWN) (38 21 1 :UP) (39 20 1 :DOWN) (37 20 1 :UP) (40 19 1 :DOWN) (36 19 1 :UP) (18 38 1) (18 34 1) (17 37 1) (17 35 1) (16 36 1) (16 32 1) (15 33 1) (15 22 1) (35 14 1 :UP) (34 13 1 :UP) (33 12 1 :UP) (32 11 1 :UP) (31 10 1 :UP) (30 9 1 :UP) (29 8 1 :UP) (28 7 1 :DOWN) (27 6 1 :DOWN) (26 5 1 :DOWN) (25 4 1 :DOWN) (24 3 1 :UP) (23 2 1 :DOWN) (22 42 1 :UP) (54 14 1) (1 13 1) (55 12 1) (56 11 1) (50 42 1 :DOWN) (43 46 1) (49 44 1 :UP) (51 45 1 :DOWN) (52 46 1 :UP) (47 53 1) (47 52 1) (53 48 1 :UP) (49 51 1) (49 50 1) (50 52 1) (51 53 1))
STRUCTURE-ATOMS (O O O O O O O O O O C C C C O O O O O O O C C C C C C C C C C C C C C C C C C C C O O C O C C C C C O O O O O C C C C C O O O O O O O O O C O C C C C C C C C C C O O O O O C C C C C C O O O O O O O O O C O C C C C C) (O O O O O O O O O O C C C C O O O O O O O C C C C C C C C C C C C C C C C C C C C O O O O C O O C C C C C R2 R1 R3)
RIBOSE D-ribose DISPLAY-COORDS-2D ((-953 -6438) (1235 -5175) (3424 -6438) (5613 -5175) (7802 -6438) (9990 -5175) (3424 -8965) (7802 -8965) (5613 -2647) (9990 -2647)) ((-3111 -21017) (4033 -16892) (11178 -21017) (18323 -16892) (25468 -21017) (32612 -16892) (11178 -29267) (25468 -29267) (18323 -8642) (32612 -8642))
L-FUCOSE L-fucose DISPLAY-COORDS-2D ((-2146 2480) (-2146 5485) (455 6986) (3057 5485) (3057 2480) (455 978) (5658 978) (5658 6986) (455 9990) (-4748 6986) (-4748 978)) ((-5895 6812) (-5895 15063) (1250 19187) (8395 15063) (8395 6812) (1250 2687) (15539 2687) (15539 19187) (1250 27437) (-13039 19187) (-13039 2687))
FRU D-fructose DISPLAY-COORDS-2D ((-14884 -31846) (1512 -22379) (17911 -31846) (34309 -22379) (50705 -31846) (67103 -22379) (83502 -31846) (99900 -22379) (17911 -50781) (34309 -3445) (50705 -50781) (67103 -3445)) ((-6485 -13876) (659 -9751) (7804 -13876) (14949 -9751) (22093 -13876) (29238 -9751) (36383 -13876) (43528 -9751) (7804 -22126) (14949 -1501) (22093 -22126) (29238 -1501))
NAcMur-Peptide-NAcGlc-Undecaprenols a N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol SUPERATOMS TRANS-CIS-UNDECAPRENYL-GROUP undecaprenyl
NAcMur-Peptide-Undecaprenols a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol SUPERATOMS TRANS-CIS-UNDECAPRENYL-GROUP undecaprenyl
Protein-tyrosine-phosphates a protein-L-tyrosine phosphate STRUCTURE-BONDS ((21 18 2) (21 20 1) (21 19 1) (17 21 1) (10 15 1) (10 2 2) (17 7 1) (9 7 2) (8 6 1) (7 3 1) (6 1 2) (6 5 1) (5 4 1) (4 11 1 :UP) (4 10 1) (3 8 2) (1 9 1) (11 13 1) (13 12 1) (13 14 2) (15 16 1)) ((21 18 2) (21 20 1) (21 19 1) (17 21 1) (10 15 1) (10 2 2) (17 7 1) (9 7 :AROMATIC) (8 6 :AROMATIC) (7 3 :AROMATIC) (6 1 :AROMATIC) (6 5 1) (5 4 1) (4 11 1 :UP) (4 10 1) (3 8 :AROMATIC) (1 9 :AROMATIC) (11 13 1) (13 12 1) (13 14 2) (15 16 1))
Protein-Tyrosines a protein L-tyrosine AROMATIC-RINGS NIL (6 8 3 7 9 1)
STRUCTURE-BONDS ((15 16 1) (13 14 2) (13 12 1) (11 13 1) (1 9 1) (3 8 2) (4 10 1) (4 11 1 :UP) (5 4 1) (6 5 1) (6 1 2) (7 3 1) (8 6 1) (9 7 2) (17 7 1) (10 2 2) (10 15 1)) ((15 16 1) (13 14 2) (13 12 1) (11 13 1) (1 9 :AROMATIC) (3 8 :AROMATIC) (4 10 1) (4 11 1 :UP) (5 4 1) (6 5 1) (6 1 :AROMATIC) (7 3 :AROMATIC) (8 6 :AROMATIC) (9 7 :AROMATIC) (17 7 1) (10 2 2) (10 15 1))
Protein-S-methyl-L-cysteine a protein-S-methyl-L-cysteine DISPLAY-COORDS-2D ((-10214 -4296) (-4381 -10129) (2764 -6004) (2764 2246) (8598 -11838) (8598 -20088) (14431 -6004) (20265 -11838) (26099 -6004) (15742 -24213) (15742 -32463) (22887 -20088)) ((0.99737537d0 -0.2519685d0) (0.38582683d0 -0.5853019d0) (-0.37007874d0 -0.5853019d0) (-1.0d0 -1.0d0))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 2) (3 5 1) (5 6 1 :UP) (5 7 1) (7 8 1) (8 9 1) (6 10 1) (10 11 1) (10 12 2)) ((3 2 1) (3 4 1) (2 1 1))
STRUCTURE-ATOMS (|Protein| N C O C N C S C C |Protein| O) (C S C |Protein|)
Protein-L-Aspartates a protein L-aspartate DISPLAY-COORDS-2D ((-5644 -3852) (1501 8523) (8646 -3852) (1501 -7977) (1501 -16227) (1501 16773) (8646 4398) (15790 8523) (21624 2689) (28769 6814) (21624 -5561) (-5644 4398) (-12788 8523)) ((-5643 -3852) (11785 4398) (1501 8523) (8646 -3852) (-5643 4398) (1501 -7977) (1501 -16227) (-12788 8523) (-23214 3794) (1501 16773))
STRUCTURE-BONDS ((4 5 1) (2 6 2) (4 3 1) (4 1 2) (2 7 1) (7 3 1 :UP) (7 8 1) (8 9 1) (9 10 2) (9 11 1) (2 12 1) (12 13 1)) ((8 9 1) (6 7 2) (5 8 1) (3 10 2) (3 2 1) (5 3 1) (1 5 1) (6 4 1) (6 1 1))
STRUCTURE-ATOMS (O C N C |Protein| O C C C O O N |Protein|) (C |Protein| C O C C O N |Protein| O)
Protein-L-Asparagine a protein L-asparagine DISPLAY-COORDS-2D ((-71060 -60000) (71570 -142620) (530 -18940) (71570 -60000) (142100 -19470) (-142620 -18940) (530 63680) (71980 104930) (-214070 -60190) (-142620 63560)) ((-71050 -59990) (71560 -142600) (530 -18940) (-71050 -142600) (71560 -59990) (142080 -19470) (-142600 -18940) (530 63670) (71970 104920))
STRUCTURE-BONDS ((7 8 1) (1 3 1) (2 4 2) (4 3 1) (4 5 1) (6 1 1) (7 3 1) (6 9 1) (6 10 2)) ((8 9 1) (1 3 1) (2 5 2) (4 1 1) (5 3 1) (5 6 1) (7 1 1) (8 3 1))
STRUCTURE-ATOMS (C O C C |Protein| C N |Protein| N O) (C O C O C |Protein| C N |Protein|)
PROT-CYS a protein L-cysteine DISPLAY-COORDS-2D ((-1050 -15800) (-144810 -15800) (-72140 24220) (72140 24220) (-1050 -99000) (-216260 25450) (-72140 106720) (130480 -34110) (57290 -157340)) ((-727 -10909) (99636 -10909) (29455 -100000) (-100000 -10909) (-49818 16727) (49818 16727) (-727 -68364) (49818 74182))
STRUCTURE-BONDS ((1 5 1 :UP) (2 3 1) (3 1 1) (4 1 1) (2 6 1) (3 7 2) (4 8 1) (5 9 1)) ((1 7 1 :DOWN) (2 6 1) (4 5 1) (5 1 1) (6 1 1) (7 3 1) (8 6 2))
STRUCTURE-ATOMS (C N C C N |Protein| O S |Protein|) (C |Protein| |Protein| S C C N O)
PEPTIDE-TRYPTOPHAN a protein L-tryptophan AROMATIC-RINGS NIL ((7 21 13 6 10) (17 5 11 9 13 6))
DISPLAY-COORDS-2D ((9692 -28869) (-10630 9380) (19802 -9901) (-4898 -31266) (-31266 417) (-16675 0) (-4690 0) (-4898 -22824) (-24283 -11881) (-10735 4169) (-31266 -7504) (-21157 -22303) (-16675 -7087) (-12298 -18760) (2501 -11047) (20010 -18968) (-24283 4898) (9692 -23658) (-12194 -13757) (2501 -19176) (-4690 -7087) (31162 -23762)) ((31000 -92333) (-34000 30000) (63333 -31667) (-15667 -100000) (-100000 1333) (-53333 0) (-15000 0) (-15667 -73000) (-77667 -38000) (-34333 13333) (-100000 -24000) (-67667 -71333) (-53333 -22667) (-39333 -60000) (8000 -35333) (64000 -60667) (-77667 15667) (31000 -75667) (-39000 -44000) (8000 -61333) (-15000 -22667) (99667 -76000))
STRUCTURE-BONDS ((21 7 2) (20 18 1 :UP) (18 16 1) (18 1 1) (17 6 2) (16 22 1) (16 3 2) (15 21 1) (15 20 1) (14 19 1) (14 12 1) (14 8 1) (13 9 2) (13 21 1) (11 5 2) (10 6 1) (9 11 1) (8 20 1) (7 10 1) (6 13 1) (5 17 1) (4 8 2) (2 10 1)) ((21 7 :AROMATIC) (20 18 1 :UP) (18 16 1) (18 1 1) (17 6 :AROMATIC) (16 22 1) (16 3 2) (15 21 1) (15 20 1) (14 19 1) (14 12 1) (14 8 1) (13 9 :AROMATIC) (13 21 :AROMATIC) (11 5 :AROMATIC) (10 6 :AROMATIC) (9 11 :AROMATIC) (8 20 1) (7 10 :AROMATIC) (6 13 :AROMATIC) (5 17 :AROMATIC) (4 8 2) (2 10 1))
ENZYME-S-SULFANYLCYSTEINE a protein-S-sulfanylcysteine DISPLAY-COORDS-2D ((-5768 694) (1502 -3309) (15878 -3309) (-13281 -1756) (1502 -11559) (24128 -3309) (8542 -18042) (-5768 9026) (8608 694)) ((5948 370) (2070 -1765) (-5599 -1765) (9956 -937) (2070 -6166) (-10000 -1765) (4248 -10000) (5948 4815) (-1721 370))
STRUCTURE-BONDS ((9 2 1) (8 1 2) (5 7 1) (3 9 1) (3 6 1) (2 5 1 :UP) (1 4 1) (1 2 1)) ((9 2 1) (8 1 2) (5 7 1) (3 9 1) (3 6 1) (2 5 1 :DOWN) (1 4 1) (1 2 1))
CPD-9973 an eIF5A deoxyhypusine DISPLAY-COORDS-2D ((-23981 -15896) (-16837 -20020) (-9693 -15896) (-9693 -7646) (-2548 -20020) (-16837 -28270) (-9693 -32395) (-9693 -40645) (-2548 -44770) (-2548 -53019) (-9693 -57144) (-16837 -53019) (-23981 -57144) (-31126 -53019) (-38271 -57144) (-31126 -20021)) ((-44104 -10063) (-51248 -5938) (-51248 2312) (-44104 -18312) (-36960 -5938) (-36960 2312) (-29815 -10063) (-23981 -15896) (-16837 -20020) (-9693 -15896) (-9693 -7646) (-2548 -20020) (4597 -15896) (11741 -20020) (18885 -15896) (26030 -20020) (11741 -28270) (18885 -7646) (-16837 -28270) (-9693 -32395) (-9693 -40645) (-2548 -44770) (-2548 -53019) (-9693 -57144) (-16837 -53019) (-23981 -57144) (-31126 -53019) (-38271 -57144))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (2 6 1 :UP) (3 5 1) (3 4 2) (6 7 1) (7 8 1) (8 9 1) (9 10 1) (10 11 1) (11 12 1) (12 13 1) (13 14 1) (14 15 1) (1 16 1)) ((2 1 1) (1 5 1) (5 7 1) (2 3 1) (1 4 1 :UP) (5 6 2) (7 8 1) (8 9 1) (9 10 1) (9 19 1 :UP) (10 12 1) (10 11 2) (12 13 1) (13 14 1) (14 15 1) (15 16 1) (15 18 2) (14 17 1 :UP) (19 20 1) (20 21 1) (21 22 1) (22 23 1) (23 24 1) (24 25 1) (25 26 1) (26 27 1) (27 28 1))
STRUCTURE-ATOMS (N C C O EIF5A C C C C N C C C C N EIF5A) (C N R1 C C O C N C C O C N C C R2 C O C C C C N C C C C N)
Fatty-Acids a fatty acid ATOM-CHARGES (3 -1) NIL
S-Alkyl-L-Cysteine-S-Oxides an S-alkyl-L-cysteine S-oxide ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((393120 -39310) (321680 1940) (250230 -39310) (178780 1940) (107350 -39310) (178780 84440) (393120 -121810) (464570 1940) (321680 84440)) ((15895 -47563) (8750 -43438) (8750 -35188) (1605 -47563) (15895 -55813) (23039 -43438) (1605 -31063) (-6364 -33198) (1605 -22813))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (4 6 2) (1 7 2) (1 8 1) (2 9 1)) ((7 8 2) (7 9 1) (3 7 1) (1 5 2) (2 3 1) (2 4 1 :DOWN) (1 6 1) (2 1 1))
STRUCTURE-ATOMS (C C C S R O O O N) (C C C N O O S O R1)
Alkyl-Sulfenates an S-alkylsulfenate DISPLAY-COORDS-2D ((-29461 -3125) (-22315 -7250) (-15171 -3125)) ((1605 -31063) (-6364 -33198) (1605 -22813))
STRUCTURE-BONDS ((2 3 1) (1 2 1)) ((1 2 1) (1 3 1))
STRUCTURE-ATOMS (R S O) (S O R1)
2-OXINDOLE-3-ACETYL-HEXOSE a 2-oxindole-3-acetyl-hexose DISPLAY-COORDS-2D ((2420 -196280) (-56020 -138830) (69640 -188500) (41410 -335560) (-198230 -138830) (340410 -299510) (239120 -298560) (6320 -32640) (-270290 -14130) (290740 -333620) (-270290 -179720) (168050 -341400) (-56020 -56020) (239120 -238170) (106650 -297570) (-198230 -56020) (168050 -196280) (-341400 -138830) (-341400 -56020) (-100810 -318020) (283950 -199220) (106650 -231340) (-127110 -14130) (-18980 -275170) (168050 -134900)) ((2420 -196270) (-56020 -138820) (69640 -188490) (41410 -335550) (-128340 60670) (-198220 -138820) (340400 -299500) (239110 -298550) (6320 -32640) (-270280 -14130) (290730 -333610) (-270280 -179710) (168040 -341390) (-56020 -56020) (239110 -238160) (106650 -297560) (-198220 -56020) (168040 -196270) (-341390 -138820) (-341390 -56020) (-100810 -318010) (283940 -199210) (106650 -231330) (-127110 -14130) (-18980 -275160) (168040 -134890))
STRUCTURE-BONDS ((24 4 1) (23 16 1) (22 3 1) (22 17 1) (20 24 2) (9 19 2) (19 18 1) (17 25 1) (17 14 1) (5 16 2) (15 22 1) (15 4 1) (15 12 1) (14 21 1) (14 7 1) (13 23 1) (13 8 2) (18 11 2) (10 6 1) (16 9 1) (7 10 1) (7 12 1) (5 2 1) (11 5 1) (2 1 1) (2 13 1) (1 24 1)) ((25 4 1) (24 17 1) (23 3 1) (23 18 1) (21 25 2) (10 20 1) (20 19 2) (18 26 1) (18 15 1) (6 17 1) (16 23 1) (16 4 1) (16 13 1) (15 22 1) (15 8 1) (14 24 1) (14 9 2) (19 12 1) (11 7 1) (17 10 2) (8 11 1) (8 13 1) (6 2 1) (12 6 2) (5 24 1) (2 1 1) (2 14 1) (1 25 1))
STRUCTURE-ATOMS (C C O O C O C O C C C O C C C C C C C O O C N C O) (C C O O H C O C O C C C O C C C C C C C O O C N C O)
CPD-763 arsenite DISPLAY-COORDS-2D ((0 -1371) (1234 -1371) (654 0) (654 -869)) ((0 -1370) (1233 -1370) (654 0) (654 -868))
1-AMINO-PROPAN-2-ONE-3-PHOSPHATE 1-amino-propan-2-one-3-phosphate ATOM-CHARGES ((8 -1) (7 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((-71240 -135140) (-71240 -207110) (-141010 -88130) (-207110 -136610) (134400 -88870) (134400 -160110) (206380 -88870) (134400 -16890) (72710 -88870) (-2940 -88870)) ((-34397 -65248) (-34397 -100000) (-68085 -42553) (-100000 -65957) (64894 -42908) (64894 -77305) (99645 -42908) (64894 -8156) (35106 -42908) (-1418 -42908))
1-KETO-2-METHYLVALERATE 2,3-dihydroxy-3-methylvalerate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((-11231 -9837) (-3801 2409) (3512 -9837) (17790 -9548) (10824 2409) (10824 -5600) (-17847 -5252) (-3801 -13610) (-3801 -5600) (3512 -17847)) ((-6293 -5512) (-2130 1350) (1968 -5512) (9968 -5350) (6065 1350) (6065 -3138) (-10000 -2943) (-2130 -7626) (-2130 -3138) (1968 -10000))
12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE 1,2-di-O-sinapoyl-β-D-glucose AROMATIC-RINGS NIL ((4 3 39 13 32 19) (34 8 25 1 26 38))
DISPLAY-COORDS-2D ((-50739 32918) (6518 16418) (-36383 -33083) (-43478 -28958) (-14933 4043) (-22028 -8333) (-36383 57669) (-43478 45294) (-29288 -28958) (-57834 -45459) (-743 4043) (-57834 28793) (-43478 -45459) (-29288 20543) (-57834 20543) (-29288 -20708) (-43478 53544) (-57834 45294) (-50739 -33083) (6518 8168) (-7838 -16583) (-22028 16418) (-14933 -20708) (-43478 -53709) (-50739 41168) (-43478 28793) (6518 -8333) (-22028 -16583) (-57834 -28958) (-7838 -8333) (-14933 20543) (-50739 -41333) (-57834 -20708) (-36383 41168) (-7838 8168) (-29288 28793) (-743 -4207) (-36383 32918) (-36383 -41333) (-14933 -4207) (-36383 -57834) (-22028 8168)) ((-87732 56919) (11270 28388) (-62910 -57204) (-75178 -50071) (-25820 6990) (-38088 -14408) (-62910 99715) (-75178 78317) (-50642 -50071) (-100000 -78602) (-1284 6990) (-100000 49786) (-75178 -78602) (-50642 35521) (-100000 35521) (-50642 -35806) (-75178 92582) (-100000 78317) (-87732 -57204) (11270 14123) (-13552 -28673) (-38088 28388) (-25820 -35806) (-75178 -92867) (-87732 71184) (-75178 49786) (11270 -14408) (-38088 -28673) (-100000 -50071) (-13552 -14408) (-25820 35521) (-87732 -71469) (-100000 -35806) (-62910 71184) (-13552 14123) (-50642 49786) (-1284 -7275) (-62910 56919) (-62910 -71469) (-25820 -7275) (-62910 -100000) (-38088 14123))
STRUCTURE-BONDS ((42 22 1) (41 24 1) (40 6 1 :DOWN) (39 3 2) (38 26 1) (37 27 1 :DOWN) (37 30 1) (37 11 1) (36 38 1) (35 11 1) (35 5 1) (34 38 2) (33 29 1) (32 13 2) (31 22 2) (30 21 1 :UP) (30 40 1) (29 19 1) (26 1 2) (25 8 2) (24 13 1) (23 28 2) (19 32 1) (18 25 1) (17 8 1) (16 9 2) (16 28 1) (15 12 1) (14 36 2) (14 22 1) (13 39 1) (12 1 1) (11 20 1 :UP) (10 32 1) (9 3 1) (8 34 1) (7 17 1) (6 28 1) (5 42 1 :UP) (5 40 1) (4 19 2) (3 4 1) (2 20 1) (1 25 1)) ((42 22 1) (41 24 1) (40 6 1 :DOWN) (39 3 :AROMATIC) (38 26 :AROMATIC) (37 27 1 :DOWN) (37 30 1) (37 11 1) (36 38 1) (35 11 1) (35 5 1) (34 38 :AROMATIC) (33 29 1) (32 13 :AROMATIC) (31 22 2) (30 21 1 :UP) (30 40 1) (29 19 1) (26 1 :AROMATIC) (25 8 :AROMATIC) (24 13 1) (23 28 2) (19 32 :AROMATIC) (18 25 1) (17 8 1) (16 9 2) (16 28 1) (15 12 1) (14 36 2) (14 22 1) (13 39 :AROMATIC) (12 1 1) (11 20 1 :UP) (10 32 1) (9 3 1) (8 34 :AROMATIC) (7 17 1) (6 28 1) (5 42 1 :UP) (5 40 1) (4 19 :AROMATIC) (3 4 :AROMATIC) (2 20 1) (1 25 :AROMATIC))
16-EPIVELLOSIMINE 16-epivellosimine AROMATIC-RINGS NIL ((6 18 21 8 5) (2 3 4 6 5 1))
DISPLAY-COORDS-2D ((-343880 -41880) (-415260 -510) (-415130 81990) (-343620 123130) (-272370 -740) (-272240 81760) (-58100 -42330) (-129480 -970) (-57840 205170) (13610 160790) (85060 205170) (156510 243290) (156510 325790) (84990 122550) (16540 -4320) (-57840 122670) (13550 81300) (-200730 122900) (-129350 81530) (71340 30910) (71340 -51590) (142790 -92840) (-129290 163920) (142790 72160)) ((-343880 -41880) (-415260 -510) (-415130 81990) (-343620 123130) (-272370 -740) (-272240 81760) (-58100 -42330) (-129480 -970) (-57840 205170) (13610 160790) (85060 205170) (156510 243290) (156510 325790) (84990 122550) (16540 -4320) (-57840 122670) (13550 81300) (-200730 122900) (-90580 198390) (35910 -88270) (-129350 81530) (71340 30910) (152050 48030) (71340 -51590) (142790 -92840))
STRUCTURE-BONDS ((21 22 2) (20 21 1) (8 7 1) (10 20 1 :UP) (12 13 1 :UP) (11 12 2) (14 11 1) (10 11 1) (9 10 1) (16 9 1 :UP) (17 14 1) (15 20 1 :UP) (17 15 1) (16 17 1) (7 15 1) (8 19 2) (19 16 1) (19 18 1) (18 6 1) (6 5 2) (5 8 1) (6 4 1) (4 3 2) (3 2 1) (1 5 1) (2 1 2) (23 16 1 :DOWN) (20 24 1)) ((24 25 2) (22 23 1) (22 24 1) (16 19 1 :DOWN) (8 7 1) (15 20 1 :DOWN) (10 22 1 :UP) (12 13 1 :UP) (11 12 2) (14 11 1) (10 11 1) (9 10 1) (16 9 1) (17 14 1) (15 22 1 :UP) (17 15 1) (16 17 1) (7 15 1) (8 21 :AROMATIC) (21 16 1) (21 18 :AROMATIC) (18 6 :AROMATIC) (6 5 :AROMATIC) (5 8 :AROMATIC) (6 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 5 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C N N C C C O H H) (C C C C C C C C C C C C C C C C N N H H C C H C O)
17-O-DEACETYLVINDOLINE 17-O-deacetylvindoline AROMATIC-RINGS NIL (13 22 11 12 24 23)
ATOM-CHARGES (24 1) NIL
DISPLAY-COORDS-2D ((6776 -3438) (4406 0) (0 -2971) (2761 -1230) (6060 -1159) (3907 -705) (5334 -4960) (5733 -4239) (1745 -3422) (2555 -3580) (2018 -2020) (6050 -3047) (4508 -4974) (3274 -4110) (3174 -3292) (5528 -2572) (5196 -326) (667 -2485) (5208 -1179) (1477 -2642) (2828 -2177) (3096 -2957) (3487 -1681) (4084 -4268) (4163 -2154) (4484 -3546) (4966 -1968) (5288 -3361) (3921 -2943) (6332 -2386)) ((3876 -1380) (4624 -2733) (6777 -3438) (4406 0) (0 -2971) (2761 -1230) (6061 -1159) (3907 -705) (5334 -4961) (5734 -4239) (1745 -3422) (2555 -3580) (2018 -2020) (6051 -3047) (4509 -4975) (3274 -4110) (3174 -3292) (5529 -2572) (5196 -326) (667 -2485) (5208 -1179) (1477 -2642) (2828 -2177) (3096 -2957) (3487 -1681) (4084 -4268) (4163 -2154) (4484 -3546) (4966 -1968) (5288 -3361) (3921 -2943) (6333 -2386))
STRUCTURE-BONDS ((16 30 1) (1 12 1) (2 17 1) (3 18 1) (4 23 1) (5 19 2) (27 6 1 :UP) (7 8 2) (7 13 1) (8 28 1) (10 9 2) (9 20 1) (22 10 1) (20 11 2) (11 21 1) (28 12 1 :DOWN) (13 24 1) (14 15 1) (14 24 1) (29 15 1 :UP) (16 27 1) (16 28 1) (17 19 1) (18 20 1) (27 19 1 :DOWN) (21 22 2) (21 23 1) (22 29 1) (25 23 1 :DOWN) (26 24 1 :UP) (25 27 1) (25 29 1) (26 28 1) (26 29 1)) ((18 32 1) (27 1 1 :UP) (28 2 1 :DOWN) (3 14 1) (4 19 1) (5 20 1) (6 25 1) (7 21 2) (29 8 1 :UP) (9 10 2) (9 15 1) (10 30 1) (12 11 :AROMATIC) (11 22 :AROMATIC) (24 12 :AROMATIC) (22 13 :AROMATIC) (13 23 :AROMATIC) (30 14 1 :DOWN) (15 26 1) (16 17 1) (16 26 1) (31 17 1 :UP) (18 29 1) (18 30 1) (19 21 1) (20 22 1) (21 29 1) (23 24 :AROMATIC) (23 25 1) (24 31 1) (25 27 1) (26 28 1) (27 29 1) (27 31 1) (28 30 1) (28 31 1))
STRUCTURE-ATOMS (C C C C O O C C C C C C C C C C O O C C C C N N C C C C C O) (H H C C C C O O C C C C C C C C C C O O C C C C N N C C C C C O)
2-3-DIHYDRODIPICOLINATE L-2,3-dihydrodipicolinate ATOM-CHARGES ((11 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((-21619 -9530) (21548 -9530) (0 -13369) (-7182 -994) (7113 -9244) (-7182 -9244) (-14295 -21619) (0 3128) (-14295 -13369) (7113 -994) (14223 -21619) (14223 -13369)) ((-10000 -4408) (9967 -4408) (0 -6184) (-3322 -460) (3290 -4276) (-3322 -4276) (-6612 -10000) (0 1447) (-6612 -6184) (3290 -460) (6579 -10000) (6579 -6184))
STRUCTURE-BONDS ((5 12 1 :DOWN) (11 12 1) (10 5 1) (9 6 1) (8 4 2) (8 10 1) (7 9 1) (6 3 2) (5 3 1) (4 6 1) (2 12 2) (1 9 2)) ((12 5 1) (11 12 1) (10 5 1) (9 6 1) (8 4 2) (8 10 1) (7 9 1) (6 3 2) (5 3 1) (4 6 1) (2 12 2) (1 9 2))
2-ACETO-2-HYDROXY-BUTYRATE 2-aceto-2-hydroxy-butyrate ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((-71190 59160) (-500 -143890) (-500 18050) (-500 102280) (70190 143390) (70190 59160) (-143890 16540) (142890 16540) (-500 -59660) (82720 -59660)) ((-49477 41115) (-348 -100000) (-348 12544) (-348 71080) (48780 99652) (48780 41115) (-100000 11498) (99303 11498) (-348 -41463) (57491 -41463))
2-ACETO-LACTATE 2-acetolactate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((0 -7861) (11521 0) (7095 -20013) (22547 -19300) (30320 -11745) (21427 -3059) (7095 -11875) (22099 -11061) (14580 -7661)) ((0 -1334) (1955 0) (1204 -3396) (3826 -3275) (5145 -1993) (3636 -519) (1204 -2015) (3750 -1877) (2474 -1300))
2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE (2S)-2-amino-3-oxo-4-phosphonooxybutanoate ATOM-CHARGES ((12 -1) (4 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((63797 784) (56653 -3341) (70942 4909) (67923 -6361) (59672 7928) (49507 784) (42364 -3341) (35219 784) (42364 -11591) (28074 -3341) (35219 9034) (20929 784) (28074 -11591)) ((63799 784) (56655 -3341) (70944 4909) (67925 -6361) (59674 7928) (49509 784) (42365 -3341) (35220 784) (42365 -11591) (28075 -3341) (35220 9034) (20930 784) (28075 -11591))
2-AMINOACRYLATE 2-aminoacrylate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((714 0) (0 -1238) (1429 -2062) (2143 -825) (714 -825) (1429 -1238)) ((1212 0) (0 -2100) (2425 -3500) (3637 -1400) (1212 -1400) (2425 -2100))
2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE 2-C-methyl-D-erythritol-4-phosphate ATOM-CHARGES ((7 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((14016 -2485) (760 -15188) (14016 -9389) (-8009 -9389) (-14844 -15188) (14016 -15188) (20644 -9389) (-20712 -2485) (-8009 -2485) (-10217 -20712) (-19745 -20712) (-20712 -9389) (7318 -9389)) ((6767 -1200) (367 -7333) (6767 -4533) (-3867 -4533) (-7167 -7333) (6767 -7333) (9967 -4533) (-10000 -1200) (-3867 -1200) (-4933 -10000) (-9533 -10000) (-10000 -4533) (3533 -4533))
2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE (2R,3S)-3-isopropylmalate ATOM-CHARGES ((9 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((18110 -9812) (-3694 -5693) (10962 2544) (10962 -5693) (-3694 2484) (3574 -18170) (-11084 -9934) (3574 -9934) (-18216 -5787) (-11084 -18184) (-10839 6609) (3451 6609)) ((1367 4400) (9967 -5400) (-2033 -3133) (6033 1400) (6033 -3133) (-2033 1367) (1967 -10000) (-6100 -5467) (1967 -5467) (-10000 -3200) (-6100 -10000) (-5567 4233))
STRUCTURE-BONDS ((10 7 2) (9 7 1) (8 2 1) (7 2 1) (8 6 1 :UP) (2 5 1 :DOWN) (4 8 1) (3 4 2) (1 4 1) (5 11 1) (5 12 1)) ((12 6 2) (11 8 1) (10 8 1) (9 3 1) (8 3 1) (7 9 1) (6 3 1) (5 9 1) (4 5 2) (2 5 1) (1 6 1))
STRUCTURE-ATOMS (O C O C C O C C O O C C) (O O C O C C O C C C C O)
2-DEHYDROPANTOATE 2-dehydropantoate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((-1443 2818) (-618 2818) (-1443 1993) (-728 1584) (-2159 1584) (-1443 3643) (-1443 4464) (-618 3643) (-2268 3649) (-729 4876)) ((-1312 2562) (-562 2562) (-1312 1812) (-662 1440) (-1963 1440) (-1312 3312) (-1312 4058) (-562 3312) (-2062 3317) (-663 4433))
2-DEHYDROPANTOYL-LACTONE 2-dehydropantolactone DISPLAY-COORDS-2D ((544 645) (544 727) (688 727) (688 645) (616 603) (759 604) (749 791) (524 812) (465 750)) ((495 586) (495 661) (625 661) (625 586) (560 548) (690 549) (681 719) (476 738) (423 682))
2-HYDROXY-2-METHYLPROPANENITRILE acetone cyanohydrin DISPLAY-COORDS-2D ((23645 -553) (30790 3572) (16500 -4678) (27770 -7697) (19520 6592) (37935 7697)) ((28660 -670) (37321 4330) (20000 -5670) (33660 -9330) (23660 7990) (45981 9330))
2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP 2-hydroxy-3-keto-5-methylthio-1-phosphopentene ATOM-CHARGES ((14 -1) (12 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-4124 -11415) (-8249 -4270) (-4124 2874) (-8249 10019) (-4124 17163) (-8249 24308) (-4124 31452) (-16499 10019) (4126 2874) (4126 31452) (-4124 -19665) (-4124 -27915) (4126 -19665) (-12374 -19665)) ((32160 66080) (-66400 48160) (-66400 13280) (-66400 -12960) (-100000 -12960) (-66400 -82080) (-33120 13280) (-36320 66080) (-1440 99680) (-36320 -100000) (-1440 32480) (-7200 -83040) (-1440 66080) (-66400 -46880))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (4 8 2) (3 9 1) (7 10 1) (1 11 1) (11 12 1) (11 13 2) (11 14 1)) ((14 6 1) (13 1 1) (13 9 1) (13 11 2) (10 12 1) (8 13 1) (6 10 1) (5 4 2) (4 14 1) (3 4 1) (3 7 1) (2 3 2) (2 8 1))
STRUCTURE-ATOMS (O C C C C C S O O C P O O O) (O C C C O C O O O S O C P C)
2-HYDROXYDAIDZEIN 2'-hydroxydaidzein AROMATIC-RINGS NIL ((1 10 11 15 9 5) (17 6 3 16 2 18))
DISPLAY-COORDS-2D ((1001 -894) (-1096 -2768) (-2523 -2768) (-383 -713) (1682 -500) (-2523 -1948) (-383 -3183) (-3183 -3183) (2416 -905) (1001 -1693) (1682 -2172) (458 -341) (3172 -511) (319 -2768) (2416 -1693) (-1810 -3183) (-1810 -1522) (-1096 -1948) (319 -1938) (-383 -1533)) ((3144 -2809) (-3445 -8696) (-7926 -8696) (-1204 -2241) (5284 -1572) (-7926 -6120) (-1204 -10000) (-10000 -10000) (7592 -2843) (3144 -5318) (5284 -6823) (1438 -1070) (9967 -1605) (1003 -8696) (7592 -5318) (-5686 -10000) (-5686 -4783) (-3445 -6120) (1003 -6087) (-1204 -4816))
STRUCTURE-BONDS ((20 18 1) (19 10 1) (19 20 1) (19 14 2) (18 2 2) (17 18 1) (16 3 2) (15 11 2) (11 10 1) (10 1 2) (9 13 1) (9 15 1) (8 3 1) (7 2 1) (7 14 1) (6 17 2) (5 9 2) (4 20 2) (3 6 1) (2 16 1) (1 5 1) (1 12 1)) ((20 18 1) (19 10 1) (19 20 1) (19 14 2) (18 2 :AROMATIC) (17 18 :AROMATIC) (16 3 :AROMATIC) (15 11 :AROMATIC) (11 10 :AROMATIC) (10 1 :AROMATIC) (9 13 1) (9 15 :AROMATIC) (8 3 1) (7 2 1) (7 14 1) (6 17 :AROMATIC) (5 9 :AROMATIC) (4 20 2) (3 6 :AROMATIC) (2 16 :AROMATIC) (1 5 :AROMATIC) (1 12 1))
2-KETO-3-METHYL-VALERATE 2-keto-3-methyl-valerate ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((1650 19709) (8795 15584) (15939 19709) (23085 15584) (30230 19709) (30230 27959) (37374 15584) (23085 7334) (15939 27959)) ((1500 17917) (7995 14167) (14490 17917) (20986 14167) (27481 17917) (27481 25417) (33976 14167) (20986 6667) (14490 25417))
2-KETO-ISOVALERATE 2-oxoisovalerate ATOM-CHARGES (1 -1) NIL
2-KETOGLUTARATE 2-oxoglutarate ATOM-CHARGES ((7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-71940 -131190) (211600 -130490) (141770 -89580) (70530 -212300) (141770 -8460) (70530 -131190) (-212300 -130490) (-700 -89580) (-142480 -89580) (-142480 -8460)) ((-33887 -61794) (99668 -61462) (66777 -42193) (33223 -100000) (66777 -3987) (33223 -61794) (-100000 -61462) (-332 -42193) (-67110 -42193) (-67110 -3987))
2-OXOBUTANOATE 2-oxobutanoate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-1440 28620) (-77620 -68970) (72270 -129500) (-1440 -31910) (129090 -47970) (72270 -68970) (-129500 -38090)) ((-1113 22099) (-59936 -53259) (55803 -100000) (-1113 -24642) (99682 -37043) (55803 -53259) (-100000 -29412))
2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE 2-C-methyl-D-erythritol-2,4-cyclodiphosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((0 -2072) (3902 -1720) (1648 -2397) (0 0) (1205 0) (3759 -847) (2274 -2332) (0 -684) (1863 -1127) (2501 -684) (1133 -2019) (2782 -2026) (1205 -684) (515 -1427) (3355 -1427) (1889 -1720)) ((0 -3563) (6711 -2958) (2834 -4123) (0 0) (2073 0) (6464 -1457) (3910 -4011) (0 -1176) (3204 -1938) (4302 -1176) (1949 -3473) (4784 -3484) (2073 -1176) (885 -2454) (5770 -2454) (3249 -2958))
2K-4CH3-PENTANOATE 4-methyl-2-oxopentanoate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((-10903 -18321) (-18321 -6491) (10711 -6042) (18257 -9432) (-4763 -6042) (3294 -9816) (-10903 -10071) (10711 2206) (3294 -18065)) ((-5951 -10000) (-10000 -3543) (5846 -3298) (9965 -5148) (-2600 -3298) (1798 -5358) (-5951 -5497) (5846 1204) (1798 -9860))
2K-ADIPATE 2-oxoadipate ATOM-CHARGES ((11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((384 -1623) (1085 -1188) (-1094 -1768) (2546 -1059) (-1888 -1478) (-402 -1333) (-2016 -700) (1880 -1469) (-1094 -2554) (1991 -2247) (-2554 -1897)) ((1505 -6354) (4248 -4649) (-4281 -6923) (9967 -4147) (-7391 -5786) (-1572 -5217) (-7893 -2742) (7358 -5752) (-4281 -10000) (7793 -8796) (-10000 -7425))
3-5-ADP adenosine 3',5'-bisphosphate AROMATIC-RINGS NIL ((17 22 14 29 26) (17 9 4 11 19 22))
ATOM-CHARGES ((27 -1) (25 -1) (23 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((23198 -2906) (23198 5356) (30276 9534) (30276 -6992) (37443 -2906) (37443 5356) (51746 -2906) (44594 -7063) (30253 -15163) (51728 5356) (41581 14667) (16103 22312) (48339 19553) (45864 27230) (37524 27230) (34929 19433) (27277 17028) (3065 22460) (3123 14199) (-5153 22320) (50675 33836) (33335 33087) (25274 25262) (24641 33031) (16653 33232) (24578 41249) (2996 31415)) ((53143 3143) (77143 10286) (12000 -10000) (-37714 -55429) (-7714 -94857) (-100000 -33714) (99714 -46857) (74000 -46857) (-25143 -33714) (27143 -31714) (-62571 -55429) (33714 -66000) (74000 -25429) (-71429 9429) (30286 -100000) (-2286 -40857) (-38000 -12000) (27143 -46857) (-74857 -33714) (-2286 -63143) (74000 -72000) (-62000 -12000) (27143 26857) (13429 -81143) (49714 -46857) (-25429 11714) (53143 -23429) (27143 11714) (-48286 26571))
STRUCTURE-BONDS ((18 27 1) (22 24 1) (24 26 2) (24 25 1) (23 24 1) (15 22 1 :DOWN) (14 21 1 :DOWN) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 1) (8 5 1) (7 8 2) (10 7 1) (5 6 1) (4 5 2) (6 3 2) (3 2 1) (2 1 2) (1 4 1)) ((29 26 :AROMATIC) (28 26 1) (28 23 1) (27 1 1) (27 13 1) (26 17 :AROMATIC) (24 20 1) (22 14 :AROMATIC) (20 16 1) (19 22 :AROMATIC) (17 9 :AROMATIC) (17 22 :AROMATIC) (15 24 1) (14 29 :AROMATIC) (12 24 2) (11 19 :AROMATIC) (10 3 1) (10 16 1) (10 18 1) (10 27 1) (9 4 :AROMATIC) (8 7 1) (8 25 2) (8 13 1) (8 21 1) (6 19 1) (5 24 1) (4 11 :AROMATIC) (3 28 1) (1 28 1) (1 2 1))
STRUCTURE-ATOMS (N C N C C C C N N N O O C C C C C P O O O O O P O O O) (C O O C O N O P N C N O O N O C C H C O O C H P O N C C C)
3-CARBOXY-3-HYDROXY-ISOCAPROATE (2S)-2-isopropylmalate ATOM-CHARGES ((7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-3583 -13891) (1985 8441) (-3583 -5658) (10752 2576) (10752 -5658) (3583 -9745) (17920 -9745) (-10811 -9745) (-3583 2339) (-10811 -17980) (-17980 -5599) (-9982 7494)) ((-1993 -7726) (1104 4695) (-1993 -3147) (5980 1433) (5980 -3147) (1993 -5420) (9967 -5420) (-6013 -5420) (-1993 1301) (-6013 -10000) (-10000 -3114) (-5552 4168))
3-CYANOPYRIDINE 3-cyanopyridine DISPLAY-COORDS-2D ((2364 825) (2364 1650) (2364 0) (1650 -412) (3079 -412) (1650 -1238) (3079 -1238) (2364 -1650)) ((2866 1000) (2866 2000) (2866 0) (2000 -500) (3732 -500) (2000 -1500) (3732 -1500) (2866 -2000))
3-DEHYDRO-SHIKIMATE 3-dehydro-shikimate ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((68760 -87170) (-2690 -210890) (-145580 36580) (-74140 -87170) (68760 -4670) (-2690 36580) (-74140 -4670) (-2690 -128420) (-74140 -252140) (68760 -252140) (140210 36580) (-2690 119080)) ((-100000 -4762) (1299 -100000) (1299 -74315) (-65945 -100000) (-100000 -55267) (1299 41126) (-65945 -49206) (-65368 44300) (-100000 -30159) (37085 -30159) (99711 4762) (1299 -49206) (93651 -69697) (1299 16306) (-65945 16306) (-65945 -74315) (76912 -30159))
STRUCTURE-BONDS ((8 1 1) (7 4 1) (7 6 1) (6 5 1) (5 1 1) (4 8 2) (3 7 2) (2 8 1) (2 9 2) (2 10 1) (5 11 1 :UP) (6 12 1 :DOWN)) ((17 10 1) (16 3 1) (15 9 1) (15 14 1) (14 10 2) (13 17 1) (12 3 1) (11 17 2) (10 3 1) (9 16 1) (8 15 2) (7 16 1) (6 14 1) (5 9 1) (4 16 1) (2 3 1) (1 9 1))
STRUCTURE-ATOMS (C C O C C C C C O O O O) (H H C H O H O O C C O H O C C C C)
3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P 3-deoxy-D-arabino-heptulosonate-7-phosphate ATOM-CHARGES ((13 -1) (11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-58723 5259) (-51578 1134) (-44434 5259) (-37289 1134) (-30144 5259) (-23000 1134) (-15855 5259) (-8710 1134) (-1565 5259) (5579 1134) (-65868 9384) (-54598 12403) (-62848 -1886) (-37289 -7116) (-30144 13509) (-23000 -7116) (-8710 -7116) (-1565 13509)) ((-50331 50000) (-74834 -25497) (-1656 -75497) (-74834 99669) (-50662 -75497) (-26159 -75497) (-74834 24834) (-50993 -25497) (-26159 -100000) (-100000 -331) (-74834 75166) (-74834 -331) (-74834 50000) (-74834 -50662) (-26159 -50993) (-50993 -50662) (-50331 75166) (-74834 -75497))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1) (9 10 1) (1 11 1) (1 12 2) (1 13 1) (4 14 1 :UP) (5 15 1 :DOWN) (6 16 1 :DOWN) (8 17 2) (9 18 2)) ((18 5 1) (17 11 1) (16 14 1) (15 6 2) (14 18 1) (13 7 1) (12 2 1) (11 13 1) (10 12 1) (9 6 1) (8 2 1) (7 12 1) (5 6 1) (4 11 2) (3 6 1) (2 14 1) (1 13 2))
STRUCTURE-ATOMS (P O C C C C C C C O O O O O O O O O) (O C O O O P C O O O C C C C O O O C)
3-ENOLPYRUVYL-SHIKIMATE-5P 5-enolpyruvyl-shikimate-3-phosphate ATOM-CHARGES ((20 -1) (13 -1) (12 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((15842 -9690) (8697 -5565) (8697 2685) (15842 6810) (22986 2685) (22986 -5565) (30131 6810) (30131 15060) (37276 2685) (15842 -17940) (22987 -22065) (30131 -26190) (18862 -29210) (1552 -9690) (1552 6810) (27112 -14921) (1552 15060) (-5593 19185) (8697 19185) (-5593 27435) (-12737 15060)) ((-100000 -81188) (16832 -96370) (-39934 -16832) (-39934 -49175) (-39934 27393) (16172 26073) (-14191 -8581) (16832 -45215) (-39934 3300) (-68977 -35644) (16832 3300) (46535 -35644) (80858 -35644) (99670 -6931) (-2640 -28383) (-69967 -80858) (-68977 -8581) (-68977 -61386) (-19802 -22442) (-83498 -71287) (16832 -73597) (-39934 -73597) (-39934 -96370) (-69637 -100000) (-26403 -36634) (-83828 -51485) (93069 -66667))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 2) (1 6 1) (5 7 1) (7 8 1) (7 9 2) (1 10 1 :DOWN) (10 11 1) (11 12 1) (11 13 1) (2 14 1 :DOWN) (3 15 1 :UP) (11 16 2) (15 17 1) (17 18 1) (17 19 2) (18 20 1) (18 21 2)) ((27 13 1) (26 20 2) (25 19 1) (24 16 2) (23 22 1) (21 22 1) (20 16 1) (19 3 1) (18 10 1) (17 10 1) (16 4 1) (15 19 1) (14 13 2) (13 12 1) (12 21 1) (12 11 2) (11 9 1) (10 9 1) (10 22 1) (8 21 1) (7 19 2) (6 11 1) (5 9 1) (4 22 1) (3 9 1) (2 21 1) (1 20 1))
STRUCTURE-ATOMS (C C C C C C C O O O P O O O O O C C C O O) (O H O O H H O H C C C C C O O C H O P C C C H C O O O)
3-HYDROXY-ISOBUTYRATE 3-hydroxy-isobutyrate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((6465 482) (-13461 5500) (13412 4921) (-1014 5211) (-1014 13461) (6465 -7768) (-6803 579)) ((4803 358) (-10000 4086) (9964 3656) (-753 3871) (-753 10000) (4803 -5771) (-5054 430))
3-HYDROXY-PROPIONATE 3-hydroxypropionate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((712500 -1015400) (-717200 -1015400) (1422600 -1422600) (-2400 -1427300) (712500 -196500) (-1427300 -1422600)) ((499170 -711440) (-502490 -711440) (996680 -996680) (-1660 -1000000) (499170 -137650) (-1000000 -996680))
3-KETOBUTYRATE acetoacetate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-830 -53670) (-1240 87940) (-125100 16100) (-42530 16100) (123860 17750) (82570 -53670) (124690 -125100)) ((-660 -42904) (-990 70297) (-100000 12871) (-33993 12871) (99010 14191) (66007 -42904) (99670 -100000))
3-MERCAPTO-PYRUVATE 3-mercaptopyruvate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((7947 -6576) (7947 -14522) (616 -2791) (-6576 -7190) (14474 -1987) (616 5155) (-14522 -7190)) ((5472 -4528) (5472 -10000) (424 -1922) (-4528 -4951) (9967 -1368) (424 3550) (-10000 -4951))
3-OH-BENZALDEHYDE 3-hydroxybenzaldehyde AROMATIC-RINGS NIL (2 3 4 5 6 1)
DISPLAY-COORDS-2D ((18613 11350) (18613 19612) (25691 23788) (32858 19612) (32858 11350) (25691 7264) (25668 -908) (32734 -5013) (39996 23744)) ((17083 10417) (17083 18000) (23579 21833) (30157 18000) (30157 10417) (23579 6667) (23558 -833) (30043 -4601) (36708 21792))
STRUCTURE-BONDS ((4 9 1) (7 8 2) (6 7 1) (6 5 2) (5 4 1) (4 3 2) (3 2 1) (2 1 2) (1 6 1)) ((4 9 1) (7 8 2) (6 7 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 6 :AROMATIC))
3-P-HYDROXYPYRUVATE 3-phospho-hydroxypyruvate ATOM-CHARGES ((10 -1) (7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((149760 -17120) (-139770 -213940) (-139770 -139770) (-139770 -65610) (-2850 -92710) (72030 -138350) (-213940 -139770) (72030 -64180) (149760 -91280) (213230 -129070) (-64180 -139770)) ((70000 -8000) (-65333 -100000) (-65333 -65333) (-65333 -30667) (-1333 -43333) (33667 -64667) (-100000 -65333) (33667 -30000) (70000 -42667) (99667 -60333) (-30000 -65333))
3-UREIDO-PROPIONATE 3-ureidopropionate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-710 -174250) (215340 -216040) (-143090 -174250) (-72250 -215340) (-143090 -90670) (142380 -174250) (-216040 -216040) (70830 -215340) (142380 -90670)) ((-328 -80656) (99672 -100000) (-66230 -80656) (-33443 -99672) (-66230 -41967) (65902 -80656) (-100000 -100000) (32787 -99672) (65902 -41967))
34-DIHYDROXYPHENYLPYRUVATE 3,4-dihydroxyphenylpyruvate AROMATIC-RINGS NIL (6 7 13 14 8 12)
ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((4287 -1238) (2143 -825) (3572 0) (0 -3712) (1429 -4538) (1429 -2062) (714 -2475) (2143 -3300) (2858 -2062) (3572 -825) (2858 -1238) (2143 -2475) (714 -3300) (1429 -3712)) ((7275 -2100) (3637 -1400) (6062 0) (0 -6300) (2425 -7700) (2425 -3500) (1212 -4200) (3637 -5600) (4850 -3500) (6062 -1400) (4850 -2100) (3637 -4200) (1212 -5600) (2425 -6300))
STRUCTURE-BONDS ((14 13 1) (10 11 1) (9 12 1) (9 11 1) (8 14 2) (12 8 1) (13 7 2) (6 12 2) (7 6 1) (5 14 1) (4 13 1) (3 10 1) (2 11 2) (1 10 2)) ((14 13 :AROMATIC) (10 11 1) (9 12 1) (9 11 1) (8 14 :AROMATIC) (12 8 :AROMATIC) (13 7 :AROMATIC) (6 12 :AROMATIC) (7 6 :AROMATIC) (5 14 1) (4 13 1) (3 10 1) (2 11 2) (1 10 2))
3OH-4P-OH-ALPHA-KETOBUTYRATE 2-oxo-3-hydroxy-4-phosphobutanoate ATOM-CHARGES ((8 -1) (7 -1) (2 -1)) ((7 -1))
DISPLAY-COORDS-2D ((-13238 -2302) (22927 5948) (-13238 -18515) (-13238 5948) (-2686 -10457) (12375 -4413) (-23023 -23023) (12375 16500) (-3837 -23023) (12375 5948) (-13238 -10457) (672 5948) (-2686 -2302)) ((-57500 -10000) (99583 25833) (-57500 -80417) (-57500 25833) (-11667 -45417) (53750 -19167) (-100000 -100000) (53750 71667) (-16667 -100000) (53750 25833) (-57500 -45417) (2917 25833) (-11667 -10000))
4-AMINO-4-DEOXYCHORISMATE 4-amino-4-deoxychorismate ATOM-CHARGES ((6 -1) (5 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((77230 -136960) (118020 -67760) (0 -251340) (500540 0) (123120 -315460) (504170 -133320) (328590 -2910) (241170 -2910) (328590 -137690) (195980 -201810) (120220 -201810) (77960 -251340) (462650 -67760) (379590 -67760) (195980 -67760) (241170 -137690)) ((13557 -24043) (20719 -11895) (0 -44123) (87870 0) (21614 -55380) (88508 -23405) (57685 -510) (42337 -510) (57685 -24171) (34404 -35428) (21104 -35428) (13686 -44123) (81218 -11895) (66637 -11895) (34404 -11895) (42337 -24171))
4-AMINO-BUTYRATE 4-aminobutyrate ATOM-CHARGES ((6 -1) (3 1)) NIL
DISPLAY-COORDS-2D ((1068 -962) (-1074 -549) (-1783 -962) (1777 -549) (-366 -962) (1068 -1783) (354 -549)) ((5993 -5397) (-6026 -3080) (-10000 -5397) (9967 -3080) (-2053 -5397) (5993 -10000) (1987 -3080))
4-COUMAROYLQUINATE trans-5-O-(4-coumaroyl)-D-quinate AROMATIC-RINGS NIL (12 10 19 11 13 20)
ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((430710 -245880) (103970 -651830) (201340 -651830) (0 -1630) (72600 -369650) (216170 -287110) (277240 -592420) (287140 -245880) (287140 -163370) (143570 0) (72600 -123740) (214540 -41240) (143570 -165010) (145210 -493420) (287140 -493420) (359740 -369650) (359740 -287110) (160070 -592420) (70970 -41240) (214540 -123740) (145210 -410880) (216170 -369650) (287140 -410880) (216170 -534650)) ((735030 -419600) (177430 -1112370) (343600 -1112370) (0 -2790) (123900 -630820) (368910 -489970) (473130 -1010990) (490020 -419600) (490020 -278800) (245010 0) (123900 -211160) (366120 -70370) (245010 -281590) (247800 -842040) (490020 -842040) (613920 -630820) (613920 -489970) (273170 -1010990) (121110 -70370) (366120 -211160) (247800 -701190) (368910 -630820) (490020 -701190) (368910 -912410))
STRUCTURE-BONDS ((22 23 1) (21 22 1) (24 18 1) (23 16 1 :UP) (16 17 1) (15 24 1) (15 23 1) (14 24 1) (14 21 1) (20 13 1) (12 20 2) (11 19 1) (13 11 2) (19 10 2) (10 12 1) (9 20 1) (8 17 1) (8 9 2) (24 7 1) (22 6 1) (21 5 1 :DOWN) (4 19 1) (3 18 1) (2 18 2) (1 17 2)) ((22 23 1) (21 22 1) (24 18 1 :DOWN) (23 16 1 :UP) (16 17 1) (15 24 1) (15 23 1) (14 24 1) (14 21 1) (20 13 :AROMATIC) (12 20 :AROMATIC) (11 19 :AROMATIC) (13 11 :AROMATIC) (19 10 :AROMATIC) (10 12 :AROMATIC) (9 20 1) (8 17 1) (8 9 2) (24 7 1 :UP) (22 6 1 :UP) (21 5 1 :DOWN) (4 19 1) (3 18 1) (2 18 2) (1 17 2))
4-FUMARYL-ACETOACETATE 4-fumaryl-acetoacetate ATOM-CHARGES ((14 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((1971 -48838) (1971 -40588) (9116 -36463) (-5174 -36463) (-5174 -28213) (-12318 -24088) (1971 -24088) (1971 -15838) (9116 -11713) (-5174 -11713) (-5174 -3463) (-12318 662) (-12318 8912) (-19463 -3463)) ((-7585 -10000) (7551 -9898) (9966 -7483) (-7585 -7585) (3435 -7585) (5476 -6429) (-2687 -6429) (-646 -10000) (-4728 -7585) (1395 -6429) (-646 -7585) (-10000 -7585) (3435 -10000) (7551 -7483))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (2 4 1) (4 5 1) (5 6 2) (5 7 1) (7 8 1) (8 9 2) (8 10 1) (10 11 2) (11 12 1) (12 13 2) (12 14 1)) ((14 6 1) (13 5 2) (12 4 1) (11 7 1) (10 11 1) (9 4 1) (8 11 2) (7 9 2) (6 5 1) (5 10 1) (3 14 1) (2 14 2) (1 4 2))
STRUCTURE-ATOMS (O C O C C O C C O C C C O O) (O O O C C C C O C C C O O C)
4-MALEYL-ACETOACETATE 4-maleyl-acetoacetate ATOM-CHARGES ((14 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-16806 -34697) (-16806 -26447) (-9662 -22322) (-23951 -22322) (-23951 -14073) (-16311 -8601) (-31095 -9948) (-16311 -351) (-9166 3774) (-23455 3774) (-23455 12024) (-16311 16149) (-16311 24398) (-9166 12024)) ((-15512 -75908) (57096 -3630) (99670 -28383) (55776 -52145) (-29373 -50825) (-71617 -25413) (71287 -28383) (-100000 -25413) (-56766 -1320) (12541 -75908) (27723 -52145) (-30033 -100000) (13861 -27063) (-56766 -50825))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (2 4 1) (4 5 1) (5 6 1) (5 7 2) (6 8 1) (8 9 2) (8 10 1) (10 11 2) (11 12 1) (12 13 2) (12 14 1)) ((14 5 2) (13 11 2) (12 1 2) (11 4 1) (10 11 1) (9 6 1) (8 6 2) (7 4 1) (6 14 1) (5 1 1) (3 7 1) (2 7 2) (1 10 1))
STRUCTURE-ATOMS (O C O C C C O C O C C C O O) (C O O C C C C O O C C O O C)
4-P-PANTOTHENATE D-4'-phosphopantothenate ATOM-CHARGES ((17 -1) (9 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-16254 -32776) (26360 -32776) (-41108 -28818) (-32776 -28818) (-23489 -28818) (-2047 -32776) (5052 -28818) (5052 -20484) (-32776 -37145) (-2047 -41108) (-32776 -20484) (-3824 -23079) (-9016 -28818) (12292 -32776) (33598 -20484) (33598 -28818) (40972 -32776) (-14466 -22611) (19119 -28818)) ((-16253 -32774) (26358 -32774) (-41106 -28816) (-32774 -28816) (-23488 -28816) (-2047 -32774) (5052 -28816) (5052 -20483) (-32774 -37143) (-2047 -41106) (-32774 -20483) (-3824 -23078) (-9015 -28816) (12291 -32774) (33596 -20483) (33596 -28816) (40970 -32774) (-14465 -22610) (19118 -28816))
4-PHOSPHONOOXY-THREONINE 4-(phosphonooxy)-threonine ATOM-CHARGES ((10 -1) (9 -1) (7 1) (4 -1)) ((9 -1))
4-PRENYLPHLORISOBUTYROPHENONE 4-prenylphlorisobutyrophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (12 -1) NIL
STRUCTURE-BONDS ((8 19 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (5 13 1) (8 18 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((8 19 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (5 13 1) (8 18 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
5-AMINO-LEVULINATE 5-amino-levulinate ATOM-CHARGES ((4 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((-219030 -95420) (-146740 -137340) (144570 -135180) (218310 -94690) (-74450 -97590) (144570 -219030) (-2890 -138070) (-74450 -13740) (69390 -98310)) ((-100000 -43564) (-66997 -62706) (66007 -61716) (99670 -43234) (-33993 -44554) (66007 -100000) (-1320 -63036) (-33993 -6271) (31683 -44884))
5-HYDROXY-CONIFERALDEHYDE 5-hydroxy-coniferaldehyde AROMATIC-RINGS NIL (12 4 9 8 2 13)
DISPLAY-COORDS-2D ((-181410 -2220) (-58990 -60770) (265690 -137950) (-141490 -204480) (-185850 -266580) (49230 -175200) (124640 -129070) (-17300 -131740) (-60770 -204480) (-181410 79400) (191170 -174320) (-184960 -131740) (-141490 -60770) (-266580 -131740)) ((-68053 -832) (-22130 -22795) (99667 -51747) (-53078 -76705) (-69717 -100000) (18469 -65724) (46755 -48419) (-6489 -49418) (-22795 -76705) (-68053 29784) (71714 -65391) (-69384 -49418) (-53078 -22795) (-100000 -49418))
STRUCTURE-BONDS ((14 12 1) (13 2 2) (12 13 1) (11 3 2) (9 4 1) (8 9 2) (8 6 1) (7 11 1) (6 7 2) (4 12 2) (4 5 1) (2 8 1) (1 13 1) (1 10 1)) ((14 12 1) (13 2 :AROMATIC) (12 13 :AROMATIC) (11 3 2) (9 4 :AROMATIC) (8 9 :AROMATIC) (8 6 1) (7 11 1) (6 7 2) (4 12 :AROMATIC) (4 5 1) (2 8 :AROMATIC) (1 13 1) (1 10 1))
5-HYDROXY-FERULIC-ACID 5-hydroxyferulate AROMATIC-RINGS NIL (7 12 4 3 10 8)
ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((-2705 -1188) (4440 2937) (4440 11187) (-2705 15312) (-9850 11187) (-9850 2937) (-2705 23560) (-16993 15312) (-24137 11187) (-2705 -9438) (-9850 -13563) (-9850 -21811) (-2705 -25936) (-16993 -25936) (11585 15312)) ((14286 -62791) (41528 -46179) (-9635 -46844) (-24917 -73422) (-68771 29568) (72093 -64784) (-70100 -46844) (-54817 -21595) (96678 -48837) (-24917 -21595) (99336 -76744) (-54817 -73422) (-100000 -46844) (-68771 -332) (-72757 -100000))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 2) (5 6 1) (1 6 2) (4 7 1) (5 8 1) (8 9 1) (1 10 1) (10 11 2) (11 12 1) (12 13 2) (12 14 1) (3 15 1)) ((14 5 1) (14 8 1) (13 7 1) (12 15 1) (12 7 :AROMATIC) (10 3 :AROMATIC) (9 6 2) (8 10 :AROMATIC) (7 8 :AROMATIC) (6 11 1) (4 12 :AROMATIC) (3 1 1) (3 4 :AROMATIC) (2 6 1) (1 2 2))
STRUCTURE-ATOMS (C C C C C C O O C C C C O O O) (C C C C C C C C O C O C O O O)
5-HYDROXYISOURATE 5-hydroxyisourate ATOM-CHARGES NIL (12 -1)
DISPLAY-COORDS-2D ((14760 -8945) (959 -1022) (-6901 3960) (-6901 -22363) (8116 -13610) (-6901 -14057) (-14440 -1022) (-22363 1277) (-14440 -8945) (22298 -12204) (14760 -1022) (959 -8243) (959 -16493)) ((8051 -21341) (14760 -8945) (959 -1022) (-6901 3960) (-6901 -22363) (8116 -13610) (-6901 -14057) (-21021 -12396) (-14440 -1022) (-22363 1277) (-14440 -8945) (22298 -12204) (14760 -1022) (959 -8243) (959 -16493))
STRUCTURE-BONDS ((12 13 1) (1 11 2) (2 12 1) (3 2 2) (4 6 2) (5 1 1) (6 9 1) (7 3 1) (12 5 1) (12 6 1) (8 7 2) (7 9 1) (10 1 1) (11 2 1)) ((14 15 1) (1 6 1) (2 13 2) (3 14 1) (4 3 2) (5 7 2) (6 2 1) (7 11 1) (8 11 1) (9 4 1) (14 6 1) (14 7 1) (10 9 2) (9 11 1) (12 2 1) (13 3 1))
STRUCTURE-ATOMS (C C N O N C C O N O N C O) (H C C N O N C H C O N O N C O)
5-METHYLTHIOADENOSINE S-methyl-5'-thioadenosine AROMATIC-RINGS NIL ((13 14 15 16 17 18) (11 12 13 18 10))
DISPLAY-COORDS-2D ((51128 50244) (33297 50276) (41979 30989) (22570 39858) (48773 35869) (46303 43585) (38015 43585) (35333 35749) (27540 33268) (53560 21246) (53560 13039) (46454 8890) (39392 13039) (32221 8919) (25051 13006) (25108 21298) (32278 25418) (39392 21246) (32235 712) (14589 37704)) ((46726 45918) (30430 45947) (38365 28321) (20627 36426) (44574 32781) (42316 39832) (34742 39832) (32291 32671) (25169 30404) (48949 19417) (48949 11916) (42454 8125) (36000 11916) (29447 8151) (22894 11886) (22946 19464) (29499 23230) (36000 19417) (29460 651) (13333 34458))
STRUCTURE-BONDS ((4 20 1) (14 19 1) (18 17 1) (17 16 2) (16 15 1) (15 14 2) (14 13 1) (13 18 2) (10 18 1) (13 12 1) (12 11 2) (11 10 1) (5 10 1 :UP) (6 1 1 :DOWN) (7 2 1 :DOWN) (9 4 1) (8 9 1 :UP) (5 6 1) (7 6 1) (3 5 1) (8 7 1) (8 3 1)) ((4 20 1) (14 19 1) (18 17 :AROMATIC) (17 16 :AROMATIC) (16 15 :AROMATIC) (15 14 :AROMATIC) (14 13 :AROMATIC) (13 18 :AROMATIC) (10 18 :AROMATIC) (13 12 :AROMATIC) (12 11 :AROMATIC) (11 10 :AROMATIC) (5 10 1 :UP) (6 1 1 :DOWN) (7 2 1 :DOWN) (9 4 1) (8 9 1 :UP) (5 6 1) (7 6 1) (3 5 1) (8 7 1) (8 3 1))
5-OXOPROLINE 5-oxoproline ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((8578 2797) (8579 2008) (7707 3006) (7820 1683) (7298 2282) (9285 1592) (9285 745) (10000 2000) (7378 3762)) ((7804 2545) (7805 1827) (7012 2735) (7114 1531) (6640 2076) (8447 1448) (8447 678) (9098 1820) (6712 3423))
5-P-BETA-D-RIBOSYL-AMINE 5-phospho-β-D-ribosyl-amine ATOM-CHARGES ((10 -1) (4 1) (2 -1)) NIL
DISPLAY-COORDS-2D ((2244 -5235) (-21812 -5235) (-6607 -5235) (21749 -5298) (18010 -21812) (21749 -10221) (-14896 -5235) (5859 -21812) (11966 -4735) (-14896 -12215) (-14896 1682) (18010 -17637) (5859 -17637) (2244 -10221)) ((9971 -6629) (1029 -2400) (-10000 -2400) (1029 -6629) (-3029 -2400) (9971 -2429) (8257 -10000) (2686 -6171) (9971 -4686) (-6829 -2400) (2686 -10000) (5486 -2171) (-6829 -5600) (-6829 771) (8257 -8086) (8257 -6171) (2686 -8086) (1029 -4686))
STRUCTURE-BONDS ((14 13 1) (14 9 1) (13 12 1) (11 7 2) (10 7 1) (9 6 1) (8 13 1) (7 3 1) (6 12 1) (5 12 1) (4 6 1) (3 1 1) (2 7 1) (1 14 1)) ((18 17 1) (18 12 1) (17 15 1) (16 15 1) (14 10 2) (13 10 1) (12 9 1) (11 17 1) (10 5 1) (9 15 1) (8 17 1) (7 15 1) (6 9 1) (5 2 1) (4 18 1) (3 10 1) (2 18 1) (1 9 1))
STRUCTURE-ATOMS (C O O N O C P O O O O C C C) (H C O H O N O H C P O O O O C H C C)
5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE 5-aminoimidazole ribonucleotide AROMATIC-RINGS NIL (7 10 8 18 13)
ATOM-CHARGES ((19 -1) (17 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((-3010 -486090) (82050 -519020) (104570 -314390) (125370 -448800) (80700 -384870) (3750 -393110) (-37500 -321650) (-104240 -370140) (-171000 -321650) (-145510 -243190) (-62990 -243190) (-229340 -380000) (-21740 -171740) (-186760 -171740) (-311840 -380000) (-394340 -380000) (-476840 -380000) (-394340 -462500) (-394340 -297500)) ((5072 -2350) (1375 -3491) (4687 -7945) (6886 -7945) (0 -4907) (1375 -6240) (6378 -522) (8522 -1237) (4000 -4907) (7574 0) (2639 -4907) (5828 -4769) (6378 -1842) (4687 -7120) (6886 -7120) (4000 -5759) (7601 -5553) (7601 -2488) (1375 -4907))
STRUCTURE-BONDS ((6 5 1) (5 4 2) (3 5 1) (4 2 1) (1 6 1) (2 1 2) (7 6 1 :UP) (11 7 1) (8 7 1) (8 9 1) (9 10 1) (10 11 1) (9 12 1 :UP) (11 13 1 :DOWN) (10 14 1 :DOWN) (12 15 1) (15 16 1) (16 17 1) (16 18 2) (16 19 1)) ((17 18 1) (15 17 1) (14 16 1) (14 15 1) (13 18 :AROMATIC) (12 17 1) (12 16 1) (11 19 1) (9 16 1) (9 11 1) (18 8 :AROMATIC) (8 10 :AROMATIC) (7 13 :AROMATIC) (10 7 :AROMATIC) (6 19 1) (5 19 1) (4 15 1) (3 14 1) (2 19 2) (1 13 1))
STRUCTURE-ATOMS (C N N C C N C O C C C C O O O P O O O) (N O O O O O C C C N O O C C C C C N P)
5734-TETRAHYDROXYFLAVONE luteolin AROMATIC-RINGS NIL ((5 19 10 14 9 1) (3 7 11 21 8 17))
ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((10725 -11667) (-3654 -11667) (-10843 -7543) (-3654 4832) (10725 -19917) (32174 -24042) (-10843 707) (-25103 -7543) (17796 -7543) (24985 -19917) (-17914 4832) (3536 707) (-3654 13082) (24985 -11667) (17796 -32292) (3536 -7543) (-17914 -11667) (-17914 13082) (17796 -24042) (-32292 -11667) (-25103 707)) ((33212 -36131) (-11314 -36131) (-33577 -23358) (-11314 14964) (33212 -61679) (99635 -74453) (-33577 2190) (-77737 -23358) (55109 -23358) (77372 -61679) (-55474 14964) (10949 2190) (-11314 40511) (77372 -36131) (55109 -100000) (10949 -23358) (-55474 -36131) (-55474 40511) (55109 -74453) (-100000 -36131) (-77737 2190))
STRUCTURE-BONDS ((21 11 2) (19 5 1) (19 15 1) (17 8 2) (16 1 1) (14 10 1) (12 16 2) (11 7 1) (11 18 1) (10 19 2) (10 6 1) (9 14 2) (8 21 1) (8 20 1) (7 3 2) (7 4 1) (5 1 2) (4 12 1) (4 13 2) (3 17 1) (2 3 1) (2 16 1) (1 9 1)) ((21 11 :AROMATIC) (19 5 :AROMATIC) (19 15 1) (17 8 :AROMATIC) (16 1 1) (14 10 :AROMATIC) (12 16 2) (11 7 :AROMATIC) (11 18 1) (10 19 :AROMATIC) (10 6 1) (9 14 :AROMATIC) (8 21 :AROMATIC) (8 20 1) (7 3 :AROMATIC) (7 4 1) (5 1 :AROMATIC) (4 12 1) (4 13 2) (3 17 :AROMATIC) (2 3 1) (2 16 1) (1 9 :AROMATIC))
8-AMINO-7-OXONONANOATE 7-keto-8-aminopelargonate ATOM-CHARGES ((12 -1) (5 1)) NIL
DISPLAY-COORDS-2D ((2145 5830) (2860 5418) (3574 5830) (2860 4592) (1430 5418) (2145 6655) (4289 5418) (5003 5830) (5718 5418) (6432 5830) (7147 5418) (7860 5832) (7143 4592)) ((1950 5300) (2600 4925) (3249 5300) (2600 4175) (1300 4925) (1950 6050) (3899 4925) (4548 5300) (5198 4925) (5847 5300) (6497 4925) (7145 5302) (6494 4175))
ACET acetate DISPLAY-COORDS-2D ((1079 0) (5157 -7172) (5229 7148) (-7172 0)) ((1505 0) (7191 -10000) (7291 9967) (-10000 0))
ACETALD acetaldehyde DISPLAY-COORDS-2D ((717600 512900) (-2400 105900) (-720000 512900)) ((99673 71242) (-327 -100000) (-327 14706) (-100000 71242))
STRUCTURE-BONDS ((3 2 1) (2 1 2)) ((4 3 1) (3 1 2) (2 3 1))
STRUCTURE-ATOMS (O C C) (O H C C)
ACETYLSERINE O-acetyl-L-serine ATOM-CHARGES ((10 1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-7538 1168) (-15766 7432) (1911 -7538) (-7538 -7538) (-7538 15660) (15713 -372) (-7538 7432) (11625 -7538) (15713 -14704) (1911 -15766)) ((-47811 7407) (-100000 47138) (12121 4377) (12121 -47811) (-47811 -47811) (-47811 99327) (99663 -2357) (-47811 47138) (73737 -47811) (99663 -93266) (12121 -100000))
STRUCTURE-BONDS ((9 8 1) (7 5 1) (6 8 2) (4 3 1) (3 8 1) (3 10 1) (2 7 2) (1 4 1) (1 7 1)) ((10 9 1) (8 6 1) (7 9 2) (5 4 1) (4 9 1) (4 11 1) (4 3 1) (2 8 2) (1 5 1) (1 8 1))
STRUCTURE-ATOMS (O O C C C O C C O N) (O O H C C C O C C O N)
ACRYLAMIDE acrylamide DISPLAY-COORDS-2D ((23645 2063) (30790 6188) (16500 6188) (23645 -6188) (37935 2063)) ((28660 2500) (37321 7500) (20000 7500) (28660 -7500) (45981 2500))
ACRYLATE acrylate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((-3578 -2481) (3578 1626) (-10734 1626) (-3578 -10734) (10693 -2481)) ((-3333 -2311) (3333 1515) (-10000 1515) (-3333 -10000) (9962 -2311))
ACRYLONITRILE acrylonitrile DISPLAY-COORDS-2D ((2364 -412) (3079 0) (1650 0) (3793 412)) ((2866 -500) (3732 0) (2000 0) (4598 500))
ALLANTOATE allantoate ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((-217580 -216860) (-63360 -41630) (360 -174860) (360 -93770) (-146630 -174860) (-72770 -217580) (-146630 -92320) (216860 -216140) (72770 -217580) (69150 -47430) (145900 -92320) (145900 -174860)) ((-1000000 -996670) (-291180 -191350) (1660 -803660) (1660 -430950) (-673880 -803660) (-334440 -1000000) (-673880 -424290) (996670 -993340) (334440 -1000000) (317800 -217970) (670550 -424290) (670550 -803660))
ALLYSINE 2-aminoadipate-6-semialdehyde DISPLAY-COORDS-2D ((-16052 5508) (-8908 1383) (-1763 5508) (5382 1383) (12526 5508) (19671 1383) (-16052 13758) (-23197 9633) (-29855 1810) (-21886 -325) (-19751 -8294)) ((1396 -6683) (-4286 -6683) (7077 -6683) (-7110 -5041) (-10000 -6716) (9967 -5041) (-1429 -5041) (4253 -1724) (4253 -5041) (7077 -10000))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 2) (1 7 1) (1 8 1 :UP) (1 10 1 :DOWN) (9 10 1) (10 11 2)) ((10 3 1) (9 3 1) (8 9 1) (7 1 1) (6 3 2) (5 4 2) (4 2 1) (2 7 1) (1 9 1))
STRUCTURE-ATOMS (C C C C C O N H O C O) (C C C C O O C N C O)
ALPHA-D-MANNOSYLCHITOBIO mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023740) (-927530 -1023740) (-1070410 -1023740) (-998980 -982500) (-1070410 -1106240) (-998980 -1147490) (-1141860 -1147490) (-1213310 -1106240) (-1284750 -1147490) (-1284750 -1229990) (-1213310 -1271240) (-1356200 -1271240) (-1427650 -1229990) (-1499100 -1271240) (-1499100 -1353740) (-1427650 -1394990) (-1570540 -1394990) (-1713440 -1394990) (-1641990 -1353740) (-1713440 -1477490) (-1641990 -1518740) (-1784880 -1518740) (-1927780 -1518740) (-1856330 -1477490) (-1927780 -1601240) (-1856330 -1642490) (-1999230 -1642490) (-2142120 -1642490) (-2070670 -1601240) (-2142120 -1724990) (-2070670 -1766240) (-2213570 -1766240) (-2356460 -1766240) (-2285010 -1724990) (-2356460 -1848740) (-2285010 -1889990) (-2427910 -1889990) (-2570800 -1889990) (-2499350 -1848740) (-2570800 -1972490) (-2499350 -2013740) (-2642250 -2013740) (-2713700 -1972490) (-2785140 -2013740) (-2856590 -1972490) (-2928040 -2013740) (-2856590 -1889990) (-2999480 -1972490) (-3070920 -2013740) (-3311990 -1753460) (-3452220 -1710150) (-3684380 -2077890) (-3531660 -1757860) (-3684160 -1995280) (-3389900 -1849100) (-3532290 -2003930) (-3389690 -1766490) (-3531870 -1840470) (-3611480 -1959110) (-3469410 -1967740) (-3469200 -1885130) (-3611270 -1876610) (-3400920 -2013740) (-3318420 -2013740) (-3318420 -2096240) (-3318420 -1931240) (-3235920 -2013740) (-3153420 -2013740) (-3153420 -2096240) (-3153420 -1931240) (-3672170 -1830190) (-3886500 -1788940) (-3886500 -1706440) (-3815050 -1665190) (-3743610 -1706440) (-3743610 -1788940) (-3957940 -1830190) (-3672170 -1582690) (-3600720 -1541450) (-3815050 -1830190) (-3957940 -1912690) (-3815050 -1582690) (-3743610 -1541440) (-3672170 -1665190) (-3957940 -1665190) (-4172270 -1623940) (-4172270 -1541430) (-4100830 -1500180) (-4029380 -1541430) (-4029380 -1623940) (-4243710 -1665190) (-4100830 -1665190) (-4243710 -1747690) (-4243710 -1500180) (-4100830 -1417690) (-3957940 -1500180)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3312010 -1753470) (-3452240 -1710160) (-3684400 -2077900) (-3531680 -1757870) (-3684180 -1995290) (-3389920 -1849110) (-3532310 -2003940) (-3389710 -1766500) (-3531890 -1840480) (-3611500 -1959120) (-3469430 -1967750) (-3469220 -1885140) (-3611290 -1876620) (-3400940 -2013750) (-3318440 -2013750) (-3318440 -2096250) (-3318440 -1931250) (-3235940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3672190 -1830200) (-3886520 -1788950) (-3886520 -1706450) (-3815070 -1665200) (-3743630 -1706450) (-3743630 -1788950) (-3957960 -1830200) (-3672190 -1582700) (-3600740 -1541460) (-3815070 -1830200) (-3957960 -1912700) (-3815070 -1582700) (-3743630 -1541450) (-3672190 -1665200) (-3957960 -1665200) (-4172290 -1623950) (-4172290 -1541440) (-4100850 -1500190) (-4029400 -1541440) (-4029400 -1623950) (-4243730 -1665200) (-4100850 -1665200) (-4243730 -1747700) (-4243730 -1500190) (-4100850 -1417700) (-3957960 -1500190))
AMINO-HYDROXYMETHYL-METHYL-PYR-P hydroxymethylpyrimidine phosphate AROMATIC-RINGS NIL (10 2 13 1 12 11)
ATOM-CHARGES ((9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((18825 -13716) (11611 -1391) (-17848 -13640) (25965 -1240) (-2594 -17773) (-17924 -21832) (-9658 -13640) (-17848 -5448) (-26040 -13640) (4471 -5448) (4471 -13716) (11611 -17848) (18825 -5448) (11611 -26040)) ((7229 -5267) (4459 -534) (-6854 -5238) (9971 -476) (-996 -6825) (-6883 -8384) (-3709 -5238) (-6854 -2092) (-10000 -5238) (1717 -2092) (1717 -5267) (4459 -6854) (7229 -2092) (4459 -10000))
STRUCTURE-BONDS ((13 1 2) (13 4 1) (12 11 2) (12 14 1) (11 10 1) (11 5 1) (10 2 2) (7 3 1) (5 7 1) (3 9 1) (3 8 1) (3 6 2) (2 13 1) (1 12 1)) ((13 1 :AROMATIC) (13 4 1) (12 11 :AROMATIC) (12 14 1) (11 10 :AROMATIC) (11 5 1) (10 2 :AROMATIC) (7 3 1) (5 7 1) (3 9 1) (3 8 1) (3 6 2) (2 13 :AROMATIC) (1 12 :AROMATIC))
AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES ((17 -1) (16 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((3401 1476) (3401 2310) (4115 2732) (4839 2310) (4839 1476) (4115 1063) (5552 1061) (4113 3556) (2684 2719) (1972 2303) (1146 2301) (1147 1476) (1144 3126) (322 2303) (-504 2301) (-1329 2301) (-503 1476) (-506 3126)) ((30917 13417) (30917 21000) (37412 24833) (43990 21000) (43990 13417) (37412 9667) (50475 9649) (37391 32333) (24404 24719) (17926 20938) (10417 20917) (10427 13417) (10396 28417) (2926 20938) (-4583 20917) (-12083 20917) (-4573 13417) (-4604 28417))
STRUCTURE-BONDS ((15 18 2) (15 17 1) (15 16 1) (14 15 1) (11 13 2) (11 12 1) (11 14 1) (10 11 1) (9 10 1) (2 9 1) (3 8 1) (5 7 1) (6 5 2) (5 4 1) (4 3 2) (3 2 1) (2 1 2) (1 6 1)) ((15 18 2) (15 17 1) (15 16 1) (14 15 1) (11 13 2) (11 12 1) (11 14 1) (10 11 1) (9 10 1) (2 9 1) (3 8 1) (5 7 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 6 :AROMATIC))
AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE 6-hydroxymethyl-7,8-dihydropterin DISPLAY-COORDS-2D ((-12268 -11658) (-19413 -7533) (-19413 717) (-12268 4842) (-5123 717) (-5123 -7533) (2021 -11658) (2021 4842) (9166 717) (9166 -7533) (16311 -11658) (2021 13092) (-26557 4842) (-34526 2707)) ((28117 -27286) (28117 -35536) (21051 -39705) (21051 -23206) (13896 -35536) (6688 -39677) (-519 -35569) (-462 -27233) (6745 -23092) (13896 -27286) (35202 -39581) (42248 -35468) (6702 -47836) (-7509 -23123))
STRUCTURE-BONDS ((1 2 1) (1 6 1) (2 3 1) (3 4 2) (4 5 1) (7 6 1) (6 5 2) (5 8 1) (7 10 2) (8 9 2) (9 10 1) (10 11 1) (8 12 1) (3 13 1) (13 14 1)) ((1 4 1) (1 2 1) (2 3 2) (3 5 1) (10 4 1) (5 10 2) (6 5 1) (7 6 1) (8 7 1) (9 8 2) (10 9 1) (2 11 1) (11 12 1) (6 13 2) (8 14 1))
STRUCTURE-ATOMS (N C C N C C N C N C N O C O) (C C N N C C N C N C C O O N)
AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione AROMATIC-RINGS NIL (14 13 15 21 16 20)
DISPLAY-COORDS-2D ((4875 -3026) (6296 -5494) (6298 -3014) (5588 -3433) (6298 -4673) (7018 -4263) (7018 -3433) (5588 -4263) (4873 -4675) (4875 -2201) (4161 -1789) (3446 -2201) (2732 -1789) (2017 -2201) (4161 -964) (3446 -3026) (2732 -964) (1192 -2201) (7732 -3020)) ((3835 -3649) (6382 -8044) (1117 -8329) (3816 -9609) (6375 -4909) (1326 0) (1326 -1140) (1326 -3304) (1326 -2187) (0 0) (0 -4514) (1326 -4909) (2536 -7352) (2536 -5817) (3816 -8120) (5165 -5817) (0 -1140) (0 -3304) (0 -2187) (3816 -5048) (5165 -7352))
STRUCTURE-BONDS ((6 7 1) (8 5 1) (5 6 1) (4 8 2) (7 3 1) (3 4 1) (2 5 2) (1 4 1) (8 9 1) (1 10 1) (10 11 1) (11 12 1) (12 13 1) (13 14 1) (11 15 1 :UP) (12 16 1 :UP) (13 17 1 :UP) (14 18 1) (7 19 2)) ((18 19 1) (17 19 1) (16 21 :AROMATIC) (20 16 :AROMATIC) (21 15 :AROMATIC) (14 20 :AROMATIC) (15 13 :AROMATIC) (13 14 :AROMATIC) (12 14 1) (11 18 1) (11 12 1) (10 17 1) (9 19 1) (8 18 1) (7 17 1) (6 10 1) (5 16 2) (4 15 2) (3 13 1) (2 21 1) (1 20 1))
STRUCTURE-ATOMS (N O N C C N C C N C C C C C O O O O O) (H H N O O O O O O C C N C C C C C C C N N)
ANTHRANILATE anthranilate ATOM-CHARGES (9 -1) NIL
STRUCTURE-BONDS ((7 8 1) (6 9 1) (6 10 2) (5 6 1) (3 4 2) (2 3 1) (1 2 2) (5 1 1) (7 4 1) (7 5 2)) ((7 8 1) (6 9 1) (6 10 2) (5 6 1) (3 4 1) (2 3 2) (1 2 1) (5 1 2) (7 4 2) (7 5 1))
APS adenosine 5'-phosphosulfate AROMATIC-RINGS NIL (15 11 14 20 21 22)
ATOM-CHARGES ((8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((4100 0) (2443 -2462) (843 -2462) (0 -3306) (4537 -5186) (5302 -5186) (2443 -4159) (843 -4159) (3422 -2132) (6165 -1677) (3945 -3306) (3422 -1270) (4168 -2530) (5574 -911) (3199 -3306) (4944 -3858) (1619 -3306) (4100 -843) (4856 -1240) (4856 -2074) (4537 -4711) (5302 -4711) (5603 -2462) (4275 -4245) (5603 -4245) (2443 -3306) (843 -3306)) ((7452 -8279) (9767 -8279) (7147 0) (4258 -4291) (1470 -4291) (0 -5762) (7908 -9040) (9242 -9040) (4258 -7249) (1470 -7249) (5964 -3717) (10747 -2923) (6877 -5762) (5964 -2214) (7266 -4410) (9716 -1588) (5576 -5762) (8618 -6725) (2822 -5762) (7147 -1470) (8465 -2162) (8465 -3616) (7908 -8212) (9242 -8212) (9767 -4291) (7452 -7400) (9767 -7400) (4258 -5762) (1470 -5762))
STRUCTURE-BONDS ((25 23 1 :UP) (22 25 1) (21 24 1) (21 22 1) (20 23 1) (20 19 2) (19 18 1) (17 27 1) (17 26 1) (16 25 1) (16 24 1) (15 26 1) (14 19 1) (13 20 1) (18 12 2) (24 11 1 :UP) (11 15 1) (10 23 1) (10 14 2) (9 13 2) (12 9 1) (8 27 1) (7 26 1) (22 6 1 :DOWN) (21 5 1 :DOWN) (4 27 2) (3 27 2) (2 26 2) (1 18 1)) ((27 25 1 :UP) (24 27 1) (23 26 1) (23 24 1) (22 25 1) (22 21 :AROMATIC) (21 20 :AROMATIC) (19 29 1) (19 28 1) (18 27 1) (18 26 1) (17 28 1) (16 21 1) (15 22 :AROMATIC) (20 14 :AROMATIC) (26 13 1 :UP) (13 17 1) (12 25 1) (12 16 2) (11 15 :AROMATIC) (14 11 :AROMATIC) (10 29 1) (9 28 1) (24 8 1 :DOWN) (23 7 1 :DOWN) (6 29 2) (5 29 2) (4 28 2) (3 20 1) (2 27 1) (1 26 1))
STRUCTURE-ATOMS (N O O O O O O O C C C N N N O O O C C C C C N C C P S) (H H N O O O O O O O C C C N N N O O O C C C C C N C C P S)
BETAINE glycine betaine DISPLAY-COORDS-2D ((-134270 -4860) (69790 -81710) (-17670 5740) (-7070 -110420) (-70670 -57860) (-123670 -121460) (133830 -134270) (83920 -440)) ((-100000 -3618) (51974 -60855) (-13158 4276) (-5263 -82237) (-52632 -43092) (-92105 -90461) (99671 -100000) (62500 -329))
BETAINE-ALDEHYDE-HYDRATE betaine aldehyde hydrate DISPLAY-COORDS-2D ((16500 3572) (23643 -552) (30788 -4678) (37933 -552) (37933 7697) (19518 -7697) (27767 6591) (45077 -4677)) ((26611 5761) (38133 -891) (49657 -7544) (61179 -891) (61179 12414) (31480 -12414) (44785 10631) (102077 2062) (109222 -2062) (94933 -2062))
STRUCTURE-BONDS ((1 2 1) (2 6 1) (2 3 1) (2 7 1) (3 4 1) (4 5 1) (4 8 1)) ((3 4 1) (1 2 1) (4 5 2) (2 6 1) (2 3 1) (2 7 1) (8 9 1) (8 10 1))
STRUCTURE-ATOMS (C N C C O C C O) (C N C C O C C O H H)
BETAINE_ALDEHYDE betaine aldehyde DISPLAY-COORDS-2D ((70440 -60720) (78940 -146150) (145750 -102020) (-146150 -102830) (-71250 -60720) (-1210 -101610) (119420 9720)) ((70440 -60720) (78940 -146140) (145740 -102020) (-146140 -102830) (-71250 -60720) (-1210 -101610) (119420 9720))
BISOHMYR-GLC lipid A disaccharide ATOM-CHARGES ((47 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((68636 68401) (50954 76176) (57381 -23475) (37161 -16400) (74650 -60497) (57098 -9361) (37382 -2214) (35681 -33079) (74650 -43998) (64449 61292) (46721 69096) (68513 54111) (50736 61890) (64326 47003) (46502 54809) (68390 39824) (50518 47602) (64203 32715) (46284 40522) (68085 26217) (50300 33315) (63899 19109) (46066 26234) (67962 11929) (50082 19027) (63776 4821) (45848 11947) (35700 -49635) (67839 -2360) (49864 4741) (67716 -16647) (49296 -8858) (66539 -32152) (49760 -23139) (49989 -49635) (66375 -52267) (63648 -23379) (45405 -16132) (63653 -9468) (45630 -2340) (42845 -37170) (42845 -45510) (57224 -45510) (57224 -37170) (49989 -32953) (74650 -52247) (82900 -52247) (30816 75157) (13135 82934) (19561 -16718) (-659 -9643) (-2120 -51127) (19278 -2603) (-438 4543) (-2139 -26321) (26629 68050) (8901 75853) (30693 60869) (12917 68647) (26506 53760) (8683 61566) (30570 46580) (12699 54359) (26383 39473) (8465 47279) (30265 32975) (12481 40073) (26079 25866) (8247 32992) (30142 18686) (12263 25785) (25956 11579) (8029 18704) (-2120 -42877) (30019 4398) (12045 11498) (29896 -9891) (11477 -2101) (28719 -25395) (11941 -16382) (12170 -42877) (28555 -45509) (25828 -16622) (7586 -9376) (25833 -2711) (7811 4417) (5026 -30412) (5026 -38753) (19404 -38753) (19404 -30412) (12170 -26196)) ((68638 68403) (50956 76179) (57383 -23476) (37162 -16401) (74653 -60499) (57100 -9361) (37383 -2214) (35682 -33080) (74653 -44000) (64451 61294) (46723 69098) (68515 54113) (50738 61892) (64328 47005) (46504 54811) (68392 39825) (50520 47604) (64205 32716) (46286 40523) (68087 26218) (50302 33316) (63901 19110) (46068 26235) (67964 11929) (50084 19028) (63778 4821) (45850 11947) (35701 -49637) (67841 -2360) (49866 4741) (67718 -16648) (49298 -8858) (66541 -32153) (49762 -23140) (49991 -49637) (66377 -52269) (63650 -23380) (45407 -16133) (63655 -9468) (45632 -2340) (42847 -37171) (42847 -45512) (57226 -45512) (57226 -37171) (49991 -32954) (74653 -52249) (82903 -52249) (30817 75160) (13135 82937) (19562 -16719) (-659 -9643) (-2120 -51129) (19279 -2603) (-438 4543) (-2139 -26322) (26630 68052) (8901 75856) (30694 60871) (12917 68649) (26507 53762) (8683 61568) (30571 46582) (12699 54361) (26384 39474) (8465 47281) (30266 32976) (12481 40074) (26080 25867) (8247 32993) (30143 18687) (12263 25786) (25957 11579) (8029 18705) (-2120 -42879) (30020 4398) (12045 11498) (29897 -9891) (11477 -2101) (28720 -25396) (11941 -16383) (12170 -42879) (28556 -45511) (25829 -16623) (7586 -9376) (25834 -2711) (7811 4417) (5026 -30413) (5026 -38754) (19405 -38754) (19405 -30413) (12170 -26197))
BISOHMYR-GLUCOSAMINYL-1P 2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate ATOM-CHARGES ((11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((3295500 -777600) (1527400 0) (2170000 -9965300) (148000 -9257800) (3897000 -13667500) (1900 -13406200) (2141800 -8553800) (170100 -7839100) (0 -10925600) (4722000 -12842500) (3897000 -12017600) (2876800 -1488400) (1104100 -708100) (3283200 -2206500) (1505500 -1428700) (2864600 -2917300) (1082200 -2136700) (3270900 -3635300) (1483700 -2857400) (2852200 -4346200) (1060300 -3565500) (3240400 -4996000) (1462000 -4286200) (2821800 -5706800) (1038600 -4994300) (3228100 -6424800) (1440200 -5715000) (2809500 -7135600) (1016800 -6423000) (1900 -12581300) (3215800 -7853700) (1418400 -7143600) (3203500 -9282500) (1361600 -8503500) (3085800 -10832900) (1407900 -9931700) (1430900 -12581300) (3069400 -12844500) (2796800 -9955700) (972500 -9231000) (2797200 -8564500) (995000 -7851700) (716500 -12168800) (716500 -11334700) (2154400 -12168800) (2154400 -11334700) (1430900 -10913100) (3897000 -12842500)) ((555110 -130980) (257280 0) (365530 -1678600) (24930 -1559430) (656430 -2302220) (320 -2258200) (360770 -1440840) (28650 -1320460) (0 -1840370) (795390 -2163250) (656430 -2024310) (484590 -250720) (185980 -119270) (553040 -371680) (253600 -240650) (482520 -491410) (182290 -359920) (550970 -612350) (249930 -481320) (480440 -732090) (178610 -600590) (545830 -841550) (246260 -721990) (475320 -961280) (174940 -841260) (543760 -1082230) (242590 -962660) (473250 -1201960) (171270 -1081930) (320 -2119260) (541690 -1322920) (238920 -1203310) (539620 -1563590) (229350 -1432370) (519790 -1824750) (237160 -1672940) (241020 -2119260) (517030 -2163590) (471100 -1676980) (163810 -1554910) (471180 -1442650) (167600 -1322580) (120690 -2049770) (120690 -1909280) (362890 -2049770) (362890 -1909280) (241020 -1838250) (656430 -2163250))
CAFFEOYLQUINATE trans-5-O-caffeoyl-D-quinate AROMATIC-RINGS NIL (11 12 20 21 13 19)
ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((4273 -3099) (1028 -7127) (2006 -7127) (0 -668) (1419 0) (718 -4322) (2153 -3506) (2756 -6540) (2854 -3099) (2854 -2267) (1419 -2283) (718 -1876) (2136 -1060) (1435 -5561) (2854 -5561) (3572 -4322) (3572 -3506) (1582 -6540) (2136 -1876) (701 -1060) (1419 -652) (1435 -4730) (2153 -4322) (2854 -4730) (2153 -5969)) ((7390 -5359) (1777 -12326) (3469 -12326) (0 -1156) (2454 0) (1241 -7474) (3723 -6064) (4767 -11310) (4936 -5359) (4936 -3921) (2454 -3948) (1241 -3244) (3695 -1833) (2482 -9618) (4936 -9618) (6177 -7474) (6177 -6064) (2736 -11310) (3695 -3244) (1213 -1833) (2454 -1128) (2482 -8180) (3723 -7474) (4936 -8180) (3723 -10323))
STRUCTURE-BONDS ((23 24 1) (22 23 1) (21 20 1) (25 18 1 :DOWN) (24 16 1 :UP) (16 17 1) (15 25 1) (15 24 1) (14 25 1) (14 22 1) (13 21 2) (19 13 1) (20 12 2) (11 19 2) (12 11 1) (10 19 1) (9 17 1) (9 10 2) (25 8 1 :UP) (23 7 1 :UP) (22 6 1 :DOWN) (5 21 1) (4 20 1) (3 18 1) (2 18 2) (1 17 2)) ((23 24 1) (22 23 1) (21 20 :AROMATIC) (25 18 1 :DOWN) (24 16 1 :UP) (16 17 1) (15 25 1) (15 24 1) (14 25 1) (14 22 1) (13 21 :AROMATIC) (19 13 :AROMATIC) (20 12 :AROMATIC) (11 19 :AROMATIC) (12 11 :AROMATIC) (10 19 1) (9 17 1) (9 10 2) (25 8 1 :UP) (23 7 1 :UP) (22 6 1 :DOWN) (5 21 1) (4 20 1) (3 18 1) (2 18 2) (1 17 2))
CAFFEOYLSHIKIMATE caffeoylshikimate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((1435 -7308) (4306 -3184) (2870 -7308) (0 -742) (1435 0) (726 -4421) (2161 -3596) (2870 -3184) (2870 -2359) (1452 -5658) (1435 -2376) (726 -1963) (2144 -1138) (2870 -5658) (3596 -4421) (2161 -6896) (3596 -3596) (2161 -6070) (2144 -1963) (710 -1138) (1435 -726) (1452 -4833) (2161 -4421) (2870 -4833)) ((2448 -12463) (7343 -5430) (4895 -12463) (0 -1266) (2448 0) (1238 -7540) (3686 -6133) (4895 -5430) (4895 -4023) (2476 -9650) (2448 -4052) (1238 -3348) (3657 -1941) (4895 -9650) (6133 -7540) (3686 -11760) (6133 -6133) (3686 -10353) (3657 -3348) (1210 -1941) (2448 -1238) (2476 -8243) (3686 -7540) (4895 -8243))
CANAVANINE L-canavanine ATOM-CHARGES ((5 -1) (3 1) (1 1)) NIL
DISPLAY-COORDS-2D ((5715 -825) (5000 -2062) (1429 0) (714 -2062) (0 -825) (2858 -825) (2143 -1237) (4286 -825) (3572 -1237) (5000 -1237) (714 -1237) (1429 -825)) ((9700 -1400) (8487 -3500) (2425 0) (1212 -3500) (0 -1400) (4850 -1400) (3637 -2100) (7275 -1400) (6062 -2100) (8487 -2100) (1212 -2100) (2425 -1400))
CANAVANINOSUCCINATE canavaninosuccinate ATOM-CHARGES ((18 -1) (14 -1) (10 -1) (5 1) (3 1)) NIL
DISPLAY-COORDS-2D ((-22254 -28312) (-29300 -24232) (21264 -28435) (22624 -9520) (-22254 -36966) (13847 -16937) (6429 -28312) (-8036 -28312) (13847 -24232) (-36966 -28188) (-29300 -15454) (13847 -2102) (32144 -9520) (20523 1607) (36842 -16443) (-15083 -24232) (7418 1607) (36842 -4698) (-742 -24232) (13847 -9520)) ((-60201 -76589) (-79264 -65552) (57525 -76923) (61204 -25753) (-60201 -100000) (37458 -45819) (17391 -76589) (-21739 -76589) (37458 -65552) (-100000 -76254) (-79264 -41806) (37458 -5686) (86957 -25753) (55518 4348) (99666 -44482) (-40803 -65552) (20067 4348) (99666 -12709) (-2007 -65552) (37458 -25753))
CARBAMATE carbamate DISPLAY-COORDS-2D ((1336 -839) (6654 5472) (6891 -6914) (-6914 -863)) ((1932 -1214) (9624 7914) (9966 -10000) (-10000 -1248))
CARBAMOYL-P carbamoyl-phosphate ATOM-CHARGES ((6 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-162160 -79660) (79090 -79660) (161590 -79660) (79090 2840) (-3410 -79660) (79090 -162160) (-79660 -79660) (-79660 2840)) ((-100000 -49123) (48772 -49123) (99649 -49123) (48772 1754) (-2105 -49123) (48772 -100000) (-49123 -49123) (-49123 1754))
CARBON-DIOXIDE CO2 DISPLAY-COORDS-2D ((-1100 -826100) (-826100 -826100) (823900 -823900)) ((-1321 -1000000) (-1000000 -1000000) (997358 -997358))
CARBON-MONOXIDE carbon monoxide ATOM-CHARGES NIL ((2 -1) (1 1))
DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
CDP-N-METHYLETHANOLAMIN CDP-N-methylethanolamine AROMATIC-RINGS NIL (11 10 21 15 22 27)
ATOM-CHARGES ((16 1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((0 -2204) (79094 -63201) (64810 -38451) (36176 -19971) (52676 -19971) (88069 -10831) (93614 -27897) (36188 -3471) (52688 -3471) (86242 -50826) (86242 -42576) (13836 -5787) (22086 -5863) (69141 -11668) (71952 -50826) (7949 0) (27891 -11721) (60891 -11709) (72423 -25351) (44391 -11721) (79094 -54951) (71952 -42576) (83219 -17502) (85771 -25351) (74969 -17502) (79094 -30201) (79094 -38451) (36141 -11721) (52641 -11721)) ((0 -374) (13422 -10725) (10998 -6525) (6139 -3389) (8939 -3389) (14945 -1838) (15886 -4734) (6141 -589) (8941 -589) (14635 -8625) (14635 -7225) (2348 -982) (3748 -995) (11733 -1980) (12210 -8625) (1349 0) (4733 -1989) (10333 -1987) (12290 -4302) (7533 -1989) (13422 -9325) (12210 -7225) (14122 -2970) (14555 -4302) (12722 -2970) (13422 -5125) (13422 -6525) (6133 -1989) (8933 -1989))
STRUCTURE-BONDS ((27 26 1 :UP) (24 26 1) (23 25 1) (23 24 1) (27 22 1) (20 29 1) (20 28 1) (19 26 1) (19 25 1) (18 29 1) (17 28 1) (22 15 1) (15 21 2) (25 14 1 :UP) (14 18 1) (13 17 1) (12 16 1) (12 13 1) (11 27 1) (21 10 1) (10 11 2) (9 29 1) (8 28 1) (24 7 1 :DOWN) (23 6 1 :DOWN) (5 29 2) (4 28 2) (3 22 2) (2 21 1) (1 16 1)) ((27 26 1 :UP) (24 26 1) (23 25 1) (23 24 1) (27 22 :AROMATIC) (20 29 1) (20 28 1) (19 26 1) (19 25 1) (18 29 1) (17 28 1) (22 15 :AROMATIC) (15 21 :AROMATIC) (25 14 1 :UP) (14 18 1) (13 17 1) (12 16 1) (12 13 1) (11 27 :AROMATIC) (21 10 :AROMATIC) (10 11 :AROMATIC) (9 29 1) (8 28 1) (24 7 1 :DOWN) (23 6 1 :DOWN) (5 29 2) (4 28 2) (3 22 2) (2 21 1) (1 16 1))
CH3-MALONATE-S-ALD methylmalonate-semialdehyde ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((3973 -2643) (-10661 -3254) (-3434 9008) (-3434 989) (-10661 4764) (3973 -10661) (10625 1816)) ((3727 -2479) (-10000 -3052) (-3221 8449) (-3221 928) (-10000 4469) (3727 -10000) (9966 1703))
CHOLINE choline DISPLAY-COORDS-2D ((119860 9820) (146390 -102180) (-146880 -103160) (-71720 -60910) (-980 -101690) (70740 -60910) (70740 -146880)) ((81605 6689) (99666 -69565) (-100000 -70234) (-48829 -41472) (-669 -69231) (48161 -41472) (48161 -100000))
CIS-ACONITATE cis-aconitate ATOM-CHARGES ((11 -1) (10 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((142380 -89250) (-143080 -89250) (-710 -174250) (-143080 -174250) (142380 -174250) (70830 -215330) (69420 -37540) (-64460 -27630) (-710 -85000) (-216750 -216750) (216040 -216750) (-72250 -215330)) ((65686 -41176) (-66013 -41176) (-327 -80392) (-66013 -80392) (65686 -80392) (32680 -99346) (32026 -17320) (-29739 -12745) (-327 -39216) (-100000 -100000) (99673 -100000) (-33333 -99346))
CIT citrate ATOM-CHARGES ((12 -1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-16991 -6286) (-9846 -10411) (-2702 -6286) (4443 -10411) (11588 -6286) (18732 -10411) (-24136 -10411) (-2702 -14536) (11588 1964) (-16991 1964) (-2702 1964) (-8535 7798) (3132 7798)) ((-62098 17428) (61760 20135) (-100000 -20474) (-2200 -45516) (-62098 -20474) (-2200 -76650) (-47885 -45516) (-2200 -7614) (27919 -100000) (36379 -45516) (99662 -17766) (-31980 -100000) (61760 -17766))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 7 1) (3 8 1) (5 9 2) (1 10 2) (3 11 1) (11 12 1) (11 13 2)) ((13 10 1) (12 6 1) (11 13 1) (10 4 1) (9 6 2) (8 4 1) (7 4 1) (6 4 1) (5 7 1) (3 5 1) (2 13 2) (1 5 2))
STRUCTURE-ATOMS (C C C C C O O O O O C O O) (O O O C C C C O O C O O C)
CONIFERYL-ALCOHOL coniferyl alcohol AROMATIC-RINGS NIL (4 8 1 12 6 5)
DISPLAY-COORDS-2D ((-6015 -26570) (-18046 1754) (19077 -23546) (-18458 -19282) (-14127 -12201) (-5877 -12201) (26501 -19901) (-14127 -26570) (-26570 -19282) (4915 -23682) (12477 -19077) (-1685 -19282) (-18046 -6358)) ((-2264 -10000) (-6792 660) (7180 -8862) (-6947 -7257) (-5317 -4592) (-2212 -4592) (9974 -7490) (-5317 -10000) (-10000 -7257) (1850 -8913) (4696 -7180) (-634 -7257) (-6792 -2393))
STRUCTURE-BONDS ((13 5 1) (13 2 1) (12 1 2) (12 10 1) (11 3 1) (10 11 2) (9 4 1) (8 4 2) (6 12 1) (5 6 2) (4 5 1) (3 7 1) (1 8 1)) ((13 5 1) (13 2 1) (12 1 :AROMATIC) (12 10 1) (11 3 1) (10 11 2) (9 4 1) (8 4 :AROMATIC) (6 12 :AROMATIC) (5 6 :AROMATIC) (4 5 :AROMATIC) (3 7 1) (1 8 :AROMATIC))
CONIFERYL-ALDEHYDE coniferaldehyde AROMATIC-RINGS NIL (7 11 4 3 10 8)
DISPLAY-COORDS-2D ((-84240 -286020) (-20440 -346420) (-59700 -210910) (-141390 -188900) (100190 2380) (-47960 -439810) (-103800 -49820) (-24820 -72570) (12850 -494450) (-2960 -152440) (-162890 -110370) (-125480 29360) (21000 -19300)) ((1617 -8913) (4386 -7232) (-815 -7309) (-2393 -10000) (-6843 453) (7439 -9120) (-6973 -7309) (-5395 -4722) (9974 -7490) (-2342 -4722) (-5395 -10000) (-10000 -7309) (-6843 -2574))
STRUCTURE-BONDS ((13 5 1) (13 8 1) (12 7 1) (11 7 1) (10 3 2) (9 6 2) (8 10 1) (7 8 2) (4 11 2) (3 1 1) (3 4 1) (2 6 1) (1 2 2)) ((13 5 1) (13 8 1) (12 7 1) (11 7 :AROMATIC) (10 3 :AROMATIC) (9 6 2) (8 10 :AROMATIC) (7 8 :AROMATIC) (4 11 :AROMATIC) (3 1 1) (3 4 :AROMATIC) (2 6 1) (1 2 2))
COPROPORPHYRINOGEN_III coproporphyrinogen III AROMATIC-RINGS NIL ((17 33 19 25 15) (30 28 22 36 24) (26 16 18 34 20) (27 29 23 35 21))
ATOM-CHARGES ((48 -1) (46 -1) (40 -1) (37 -1)) NIL
DISPLAY-COORDS-2D ((96987 4599) (40445 -25810) (40320 5204) (84365 -39473) (89082 -11240) (48542 -10164) (68581 9378) (69047 -30782) (84312 17381) (53258 18069) (92102 20356) (45549 21251) (52989 -38570) (97298 -26642) (88738 3368) (48693 -24579) (84883 -3926) (52549 -17286) (75873 5524) (61753 -26927) (52589 -3064) (76157 -27150) (61458 5757) (85218 -18523) (82992 9146) (54439 -30357) (48580 4058) (83265 -31207) (54359 9803) (89042 -25460) (93422 28590) (44449 29517) (76814 -2747) (60813 -18273) (60279 -1930) (77528 -19274) (36740 32698) (86949 33850) (51059 34604) (101212 31565) (45152 -41419) (100402 -34383) (43716 -49543) (108569 -35553) (50034 -54849) (35963 -52362) (111639 -43210) (113665 -29065)) ((96987 4599) (40445 -25810) (40320 5204) (84365 -39473) (89082 -11240) (48542 -10164) (68579 9378) (69045 -30782) (84312 17381) (53258 18069) (92102 20356) (45549 21251) (52989 -38570) (97298 -26642) (88738 3368) (48693 -24579) (84883 -3926) (52549 -17286) (75871 5524) (61753 -26927) (52589 -3064) (76155 -27150) (61458 5757) (85218 -18523) (82992 9146) (54439 -30357) (48580 4058) (83265 -31207) (54359 9803) (89042 -25460) (93422 28590) (44449 29517) (76812 -2747) (60813 -18273) (60279 -1930) (77526 -19274) (36740 32698) (86949 33850) (51059 34604) (101212 31565) (45152 -41419) (100402 -34383) (43716 -49543) (108569 -35553) (50034 -54849) (35963 -52362) (111639 -43210) (113665 -29065))
STRUCTURE-BONDS ((44 48 1) (44 47 2) (43 45 2) (43 46 1) (42 44 1) (41 43 1) (32 39 2) (32 37 1) (31 38 2) (31 40 1) (28 30 1) (29 27 1) (24 36 1) (30 24 2) (35 23 1) (23 29 2) (36 22 1) (22 28 2) (21 35 1) (27 21 2) (20 34 1) (26 20 2) (19 33 1) (25 19 2) (34 18 1) (33 17 1) (16 26 1) (18 16 2) (15 25 1) (17 15 2) (14 30 1) (13 26 1) (12 32 1) (11 31 1) (10 29 1) (10 12 1) (9 25 1) (9 11 1) (8 22 1) (8 20 1) (7 23 1) (7 19 1) (6 21 1) (6 18 1) (5 24 1) (5 17 1) (42 14 1) (41 13 1) (4 28 1) (3 27 1) (2 16 1) (1 15 1)) ((44 48 1) (44 47 2) (43 45 2) (43 46 1) (42 44 1) (41 43 1) (32 39 2) (32 37 1) (31 38 2) (31 40 1) (28 30 :AROMATIC) (29 27 :AROMATIC) (24 36 :AROMATIC) (30 24 :AROMATIC) (35 23 :AROMATIC) (23 29 :AROMATIC) (36 22 :AROMATIC) (22 28 :AROMATIC) (21 35 :AROMATIC) (27 21 :AROMATIC) (20 34 :AROMATIC) (26 20 :AROMATIC) (19 33 :AROMATIC) (25 19 :AROMATIC) (34 18 :AROMATIC) (33 17 :AROMATIC) (16 26 :AROMATIC) (18 16 :AROMATIC) (15 25 :AROMATIC) (17 15 :AROMATIC) (14 30 1) (13 26 1) (12 32 1) (11 31 1) (10 29 1) (10 12 1) (9 25 1) (9 11 1) (8 22 1) (8 20 1) (7 23 1) (7 19 1) (6 21 1) (6 18 1) (5 24 1) (5 17 1) (42 14 1) (41 13 1) (4 28 1) (3 27 1) (2 16 1) (1 15 1))
COUMARALDEHYDE coumaraldehyde AROMATIC-RINGS NIL (6 2 4 8 11 5)
DISPLAY-COORDS-2D ((-26416 -19316) (-15042 -26416) (11148 -19012) (-19392 -19316) (-2824 -19316) (-7024 -26416) (19316 -24050) (-15042 -12215) (26340 -19622) (3664 -23516) (-6948 -12215)) ((-10000 -7312) (-5694 -10000) (4220 -7197) (-7341 -7312) (-1069 -7312) (-2659 -10000) (7312 -9104) (-5694 -4624) (9971 -7428) (1387 -8902) (-2630 -4624))
STRUCTURE-BONDS ((11 8 2) (10 3 2) (9 7 2) (8 4 1) (6 5 2) (5 11 1) (5 10 1) (4 1 1) (4 2 2) (3 7 1) (2 6 1)) ((11 8 :AROMATIC) (10 3 2) (9 7 2) (8 4 :AROMATIC) (6 5 :AROMATIC) (5 11 :AROMATIC) (5 10 1) (4 1 1) (4 2 :AROMATIC) (3 7 1) (2 6 :AROMATIC))
CPD-1063 5-methylthioribulose-1-phosphate ATOM-CHARGES ((14 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-4124 -11415) (-8249 -4270) (-4124 2874) (-8249 10019) (-4124 17163) (-8249 24308) (-4124 31452) (-16499 10019) (4126 2874) (4126 31452) (-4124 -19665) (-4124 -27915) (4126 -19665) (-12374 -19665) (4126 17163)) ((-36320 -66400) (-100000 17440) (31840 -66400) (-66720 82080) (-33440 46880) (-1440 -99680) (-36320 100000) (-1440 -33120) (-7520 83040) (-1440 -66400) (-66720 -48480) (-66720 -13280) (-66720 17440) (-66720 46880) (-33440 -13280))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (4 8 1 :UP) (3 9 2) (7 10 1) (1 11 1) (11 12 1) (11 13 2) (11 14 1) (5 15 1 :DOWN)) ((14 5 1) (14 4 1) (13 2 1) (13 14 1) (12 15 2) (12 13 1) (11 1 1) (11 12 1) (10 8 2) (10 6 1) (10 3 1) (7 9 1) (4 7 1) (1 10 1))
STRUCTURE-ATOMS (O C C C C C S O O C P O O O O) (O O O C O O S O C P C C C C O)
CPD-1086 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate AROMATIC-RINGS NIL (17 16 18 24 19 23)
ATOM-CHARGES ((21 -1) (20 -1)) NIL
DISPLAY-COORDS-2D ((4875 -3026) (6296 -5494) (6298 -3014) (5588 -3433) (6298 -4673) (7018 -4263) (7018 -3433) (5588 -4263) (4873 -4675) (4875 -2201) (4161 -1789) (3446 -2201) (2732 -1789) (2017 -2201) (4161 -964) (3446 -3026) (2732 -964) (1192 -2201) (367 -2201) (-458 -2201) (367 -3026) (367 -1376) (7732 -3020)) ((7864 -6953) (10276 -11165) (5454 -11152) (7869 -12552) (10266 -8370) (1388 -2769) (5353 -6222) (5353 -3453) (5353 -4838) (1380 0) (0 -1384) (3969 -7606) (3969 -2069) (5168 -8299) (2770 -1377) (6653 -10460) (6653 -9060) (7852 -11152) (9066 -9060) (3969 -6222) (3969 -3453) (3969 -4838) (7852 -8353) (9066 -10460) (1384 -1384))
STRUCTURE-BONDS ((6 7 1) (8 5 1) (5 6 1) (4 8 2) (7 3 1) (3 4 1) (2 5 2) (1 4 1) (8 9 1) (1 10 1) (10 11 1) (11 12 1) (12 13 1) (13 14 1) (11 15 1 :UP) (12 16 1 :UP) (13 17 1 :UP) (14 18 1) (18 19 1) (19 20 1) (19 21 1) (19 22 2) (7 23 2)) ((21 22 1) (20 22 1) (19 24 :AROMATIC) (23 19 :AROMATIC) (24 18 :AROMATIC) (17 23 :AROMATIC) (18 16 :AROMATIC) (16 17 :AROMATIC) (15 25 1) (14 17 1) (13 21 1) (13 15 1) (12 20 1) (12 14 1) (11 25 1) (10 25 1) (9 22 1) (8 21 1) (7 20 1) (6 25 2) (5 19 2) (4 18 2) (3 16 1) (2 24 1) (1 23 1))
STRUCTURE-ATOMS (N O N C C N C C N C C C C C O O O O P O O O O) (H H N O O O O O O O O C C N O C C C C C C C N N P)
CPD-1091 S-ureidoglycolate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((-11871 32221) (-4726 28096) (-19016 28096) (2419 32221) (-4726 19846) (-18975 44596) (-11830 40471) (-26119 40471) (-18975 52846)) ((-10792 29292) (-4296 25542) (-17287 25542) (2199 29292) (-4296 18042) (-17250 40542) (-10755 36792) (-23745 36792) (-17250 48042))
CPD-166 dolichyl β-D-glucosyl phosphate ATOM-CHARGES (84 -1) NIL
DISPLAY-COORDS-2D ((287060 90000) (215620 131250) (144180 90000) (215620 213740) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -239990) (-70160 -363740) (-70160 -281240) (1280 -404990) (-141610 -404990) (-427390 -734980) (-355940 -776230) (-498840 -776230) (-427390 -652480) (-213050 -528740) (-141610 -487490) (-213050 -611230) (-141610 -652480) (-284490 -652480) (-355940 -611230) (-641720 -776230) (-570270 -734980) (-641720 -858730) (-570270 -899980) (-713170 -899980) (-784610 -858730) (-856060 -899980) (-856060 -982470) (-784610 -1023720) (-927500 -1023720) (-1070390 -1023720) (-998950 -982470) (-1070390 -1106220) (-998950 -1147470) (-1141840 -1147470) (-1213290 -1106220) (-1284720 -1147470) (-1284720 -1229970) (-1213290 -1271210) (-1356170 -1271210) (-1427620 -1229970) (-1499070 -1271210) (-1499070 -1353710) (-1427620 -1394960) (-1570510 -1394960) (-1713400 -1394960) (-1641950 -1353710) (-1713400 -1477460) (-1641950 -1518710) (-1784840 -1518710) (-1927740 -1518710) (-1856290 -1477460) (-1927740 -1601210) (-1856290 -1642450) (-1999180 -1642450) (-2142070 -1642450) (-2070620 -1601210) (-2142070 -1724950) (-2070620 -1766200) (-2213520 -1766200) (-2356400 -1766200) (-2284960 -1724950) (-2356400 -1848700) (-2284960 -1889950) (-2427850 -1889950) (-2570740 -1889950) (-2499290 -1848700) (-2570740 -1972450) (-2499290 -2013690) (-2642190 -2013690) (-2713630 -1972450) (-2785070 -2013690) (-2856520 -1972450) (-2927970 -2013690) (-2856520 -1889950) (-2999410 -1972450) (-3070860 -2013690) (-3153350 -2013690) (-3153350 -2096190) (-3153350 -1931200) (-3235850 -2013690) (-3450170 -1972450) (-3450170 -1889940) (-3378740 -1848700) (-3307290 -1889940) (-3307290 -1972450) (-3521610 -2013690) (-3378740 -2013690) (-3521610 -2096190) (-3521610 -1848700) (-3378740 -1766200) (-3235850 -1848700)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3235940 -2013750) (-3450270 -1972500) (-3450270 -1889990) (-3378830 -1848750) (-3307380 -1889990) (-3307380 -1972500) (-3521710 -2013750) (-3378830 -2013750) (-3521710 -2096250) (-3521710 -1848750) (-3378830 -1766250) (-3235940 -1848750))
CPD-171 dolichyl β-D-mannosyl phosphate ATOM-CHARGES (23 -1) NIL
DISPLAY-COORDS-2D ((37374 0) (38088 -1238) (36659 -3712) (35230 -6188) (33801 -8662) (31658 -9900) (29514 -11138) (27371 -12375) (25227 -13612) (23084 -14850) (20941 -16088) (18797 -17325) (16654 -18562) (14510 -19800) (12367 -21038) (10224 -22275) (6651 -21038) (3683 -23100) (0 -23100) (1429 -19800) (0 -20625) (2857 -20625) (3683 -21450) (36659 -1238) (35230 -3712) (33801 -6188) (32372 -8662) (30228 -9900) (28085 -11138) (25942 -12375) (23798 -13612) (21655 -14850) (19512 -16088) (17368 -17325) (15225 -18562) (13082 -19800) (10938 -21038) (8794 -22275) (36659 -2062) (35230 -4538) (33801 -7012) (31658 -8250) (29514 -9488) (27371 -10725) (25227 -11962) (23084 -13200) (20941 -14438) (18797 -15675) (16654 -16912) (14510 -18150) (12367 -19388) (10224 -20625) (8080 -21862) (0 -22275) (5222 -21862) (35945 -2475) (34516 -4950) (33087 -7425) (30943 -8662) (28800 -9900) (26656 -11138) (24513 -12375) (22369 -13612) (20226 -14850) (18083 -16088) (15939 -17325) (13796 -18562) (11652 -19800) (9509 -21038) (7366 -22275) (5936 -22275) (4508 -22275) (1429 -22275) (2857 -22275) (37374 -825) (35945 -3300) (34516 -5775) (33087 -8250) (30943 -9488) (28800 -10725) (26656 -11962) (24513 -13200) (22369 -14438) (20226 -15675) (18083 -16912) (15939 -18150) (13796 -19388) (11652 -20625) (9509 -21862) (6651 -21862) (1429 -20625) (714 -21038) (2143 -21038) (714 -21862) (2143 -21862) (3683 -22275)) ((63422 0) (64634 -2100) (62209 -6300) (59784 -10500) (57360 -14700) (53722 -16800) (50085 -18900) (46448 -21000) (42810 -23100) (39173 -25200) (35536 -27300) (31898 -29400) (28261 -31500) (24624 -33600) (20986 -35700) (17349 -37800) (11287 -35700) (6250 -39200) (0 -39200) (2425 -33600) (0 -35000) (4849 -35000) (6250 -36400) (62209 -2100) (59784 -6300) (57360 -10500) (54935 -14700) (51297 -16800) (47660 -18900) (44023 -21000) (40385 -23100) (36748 -25200) (33111 -27300) (29473 -29400) (25836 -31500) (22199 -33600) (18561 -35700) (14924 -37800) (62209 -3500) (59784 -7700) (57360 -11900) (53722 -14000) (50085 -16100) (46448 -18200) (42810 -20300) (39173 -22400) (35536 -24500) (31898 -26600) (28261 -28700) (24624 -30800) (20986 -32900) (17349 -35000) (13712 -37100) (0 -37800) (8862 -37100) (60997 -4200) (58572 -8400) (56147 -12600) (52510 -14700) (48872 -16800) (45235 -18900) (41598 -21000) (37960 -23100) (34323 -25200) (30686 -27300) (27048 -29400) (23411 -31500) (19774 -33600) (16137 -35700) (12499 -37800) (10074 -37800) (7650 -37800) (2425 -37800) (4849 -37800) (63422 -1400) (60997 -5600) (58572 -9800) (56147 -14000) (52510 -16100) (48872 -18200) (45235 -20300) (41598 -22400) (37960 -24500) (34323 -26600) (30686 -28700) (27048 -30800) (23411 -32900) (19774 -35000) (16137 -37100) (11287 -37100) (2425 -35000) (1212 -35700) (3637 -35700) (1212 -37100) (3637 -37100) (6250 -37800))
CPD-1777 coniferin AROMATIC-RINGS NIL (11 17 9 10 18 19)
DISPLAY-COORDS-2D ((5040 -2451) (5122 -7399) (0 -2139) (2182 0) (754 -825) (3611 -825) (4387 -6174) (3666 -5774) (2931 -4549) (2917 -3724) (4360 -4524) (4401 -6999) (754 -2475) (5054 -3276) (3611 -2475) (2182 -2475) (3652 -4949) (3625 -3300) (4346 -3700) (2182 -825) (1468 -1237) (2896 -1237) (1468 -2062) (2896 -2062)) ((8553 -4160) (8693 -12558) (0 -3631) (3704 0) (1279 -1400) (6129 -1400) (7446 -10479) (6222 -9799) (4975 -7720) (4951 -6320) (7399 -7679) (7469 -11879) (1279 -4200) (8577 -5560) (6129 -4200) (3704 -4200) (6199 -8399) (6152 -5600) (7376 -6280) (3704 -1400) (2492 -2100) (4916 -2100) (2492 -3500) (4916 -3500))
STRUCTURE-BONDS ((22 24 1) (21 23 1) (20 22 1) (20 21 1) (19 18 1) (16 24 1) (16 23 1) (24 15 1 :UP) (15 18 1) (14 19 1) (23 13 1 :UP) (11 19 2) (17 11 1) (18 10 2) (9 17 2) (10 9 1) (8 17 1) (7 12 1) (7 8 2) (22 6 1 :DOWN) (21 5 1 :DOWN) (20 4 1 :UP) (3 13 1) (2 12 1) (1 14 1)) ((22 24 1) (21 23 1) (20 22 1) (20 21 1) (19 18 :AROMATIC) (16 24 1) (16 23 1) (24 15 1 :UP) (15 18 1) (14 19 1) (23 13 1 :UP) (11 19 :AROMATIC) (17 11 :AROMATIC) (18 10 :AROMATIC) (9 17 :AROMATIC) (10 9 :AROMATIC) (8 17 1) (7 12 1) (7 8 2) (22 6 1 :DOWN) (21 5 1 :DOWN) (20 4 1 :UP) (3 13 1) (2 12 1) (1 14 1))
CPD-1825 β-L-arabinose 1-phosphate ATOM-CHARGES ((13 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-140200 -31880) (-140200 50630) (-68750 91880) (2700 50630) (2700 -31880) (-68750 -73130) (-211630 91880) (-68750 174370) (74140 91880) (121020 33720) (151000 -43140) (74140 -73130) (227850 -13160) (180970 -120000)) ((-140200 -31880) (-140200 50630) (-68750 91880) (2700 50630) (2700 -31880) (-68750 -73130) (-211640 91880) (-68750 174380) (74140 91880) (121020 33720) (151000 -43140) (74140 -73130) (227860 -13160) (180980 -120000))
CPD-190 N-acetylglucosaminyl-diphosphodolichol ATOM-CHARGES ((103 -1) (99 -1)) NIL
DISPLAY-COORDS-2D ((287060 90000) (215620 131250) (144180 90000) (215620 213740) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -239990) (-70160 -363740) (-70160 -281240) (1280 -404990) (-141610 -404990) (-427390 -734980) (-355940 -776230) (-498840 -776230) (-427390 -652480) (-213050 -528740) (-141610 -487490) (-213050 -611230) (-141610 -652480) (-284490 -652480) (-355940 -611230) (-641720 -776230) (-570270 -734980) (-641720 -858730) (-570270 -899980) (-713170 -899980) (-784610 -858730) (-856060 -899980) (-856060 -982470) (-784610 -1023720) (-927510 -1023720) (-1070390 -1023720) (-998950 -982470) (-1070390 -1106220) (-998950 -1147470) (-1141840 -1147470) (-1213290 -1106220) (-1284730 -1147470) (-1284730 -1229970) (-1213290 -1271220) (-1356170 -1271220) (-1427620 -1229970) (-1499070 -1271220) (-1499070 -1353710) (-1427620 -1394960) (-1570510 -1394960) (-1713410 -1394960) (-1641960 -1353710) (-1713410 -1477460) (-1641960 -1518710) (-1784840 -1518710) (-1927740 -1518710) (-1856290 -1477460) (-1927740 -1601210) (-1856290 -1642460) (-1999190 -1642460) (-2142070 -1642460) (-2070630 -1601210) (-2142070 -1724950) (-2070630 -1766200) (-2213520 -1766200) (-2356410 -1766200) (-2284960 -1724950) (-2356410 -1848700) (-2284960 -1889950) (-2427860 -1889950) (-2570740 -1889950) (-2499290 -1848700) (-2570740 -1972450) (-2499290 -2013700) (-2642190 -2013700) (-2713640 -1972450) (-2785080 -2013700) (-2856530 -1972450) (-2927970 -2013700) (-2856530 -1889950) (-2999410 -1972450) (-3070860 -2013700) (-3311920 -1753420) (-3452150 -1710120) (-3684300 -2077850) (-3531590 -1757820) (-3684080 -1995240) (-3389830 -1849060) (-3532220 -2003890) (-3389620 -1766450) (-3531800 -1840430) (-3611410 -1959070) (-3469340 -1967700) (-3469130 -1885090) (-3611200 -1876570) (-3672090 -1830150) (-3400850 -2013700) (-3318350 -2013700) (-3318350 -2096200) (-3318350 -1931200) (-3235860 -2013700) (-3153360 -2013700) (-3153360 -2096200) (-3153360 -1931200)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3312010 -1753470) (-3452240 -1710160) (-3684400 -2077900) (-3531680 -1757870) (-3684180 -1995290) (-3389920 -1849110) (-3532310 -2003940) (-3389710 -1766500) (-3531890 -1840480) (-3611500 -1959120) (-3469430 -1967750) (-3469220 -1885140) (-3611290 -1876620) (-3672190 -1830200) (-3400940 -2013750) (-3318440 -2013750) (-3318440 -2096250) (-3318440 -1931250) (-3235940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250))
CPD-2961 6-phospho-D-gluconate ATOM-CHARGES ((14 -1) (4 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((26399 -26133) (40689 -26133) (36564 -33277) (47834 -30258) (44814 -18988) (33544 -22008) (19255 -22008) (12111 -26133) (4966 -22008) (-2178 -26133) (-9323 -22008) (12111 -34383) (-2178 -34383) (-16468 -26133) (-9323 -13759) (4966 -13759) (19255 -13759)) ((26400 -26134) (40690 -26134) (36565 -33278) (47835 -30259) (44815 -18989) (33545 -22009) (19256 -22009) (12111 -26134) (4966 -22009) (-2178 -26134) (-9323 -22009) (12111 -34384) (-2178 -34384) (-16468 -26134) (-9323 -13759) (4966 -13759) (19256 -13759))
CPD-313 1,3-diaminopropane ATOM-CHARGES ((5 1) (1 1)) NIL
DISPLAY-COORDS-2D ((0 -981) (715 -569) (1429 -981) (2144 -569) (2858 -981)) ((0 -892) (650 -517) (1299 -892) (1949 -517) (2598 -892))
CPD-318 monodehydroascorbate AROMATIC-RINGS NIL (4 9 8 7 6)
ATOM-CHARGES (3 -1) (1 -1)
DISPLAY-COORDS-2D ((88326 9440) (82849 26331) (64855 26409) (73639 7016) (52994 14828) (80460 11949) (77961 19699) (69589 19699) (66971 11826) (59156 9399) (56638 1543) (48706 -582)) ((80310 8583) (75329 23941) (58969 24012) (66956 6379) (48613 13104) (73157 10864) (70886 17910) (63273 17910) (60892 10753) (53786 8546) (51497 1403) (41715 13120))
STRUCTURE-BONDS ((10 11 1) (8 3 1) (7 2 1) (6 1 2) (10 5 1) (9 10 1 :UP) (6 7 1) (7 8 2) (4 6 1) (8 9 1) (9 4 1) (11 12 1)) ((5 12 1) (10 11 1) (8 3 1) (7 2 1) (6 1 1) (10 5 1) (9 10 1 :UP) (6 7 :AROMATIC) (7 8 :AROMATIC) (4 6 :AROMATIC) (8 9 :AROMATIC) (9 4 :AROMATIC))
STRUCTURE-ATOMS (O O O O O C C C C C C O) (O O O O C C C C C C O O)
CPD-332 dihydrozeatin AROMATIC-RINGS NIL ((11 5 10 14 15 16) (6 12 15 16 17))
DISPLAY-COORDS-2D ((3604 -4211) (4004 -4902) (0 -1107) (2753 -1520) (3187 -4900) (1522 -3519) (1884 -4207) (0 -1933) (708 -689) (2246 -2218) (706 -3160) (708 -2342) (1425 -1933) (1425 -1107) (2246 -822) (2783 -4192)) ((4069 0) (5124 -5596) (5848 -6833) (6498 -7955) (0 -1796) (4467 -2466) (5171 -7951) (2469 -5710) (3058 -6826) (0 -3137) (1149 -1118) (3644 -3599) (1146 -5128) (1149 -3800) (2312 -3137) (2312 -1796) (3644 -1334) (4516 -6803))
STRUCTURE-BONDS ((15 14 1) (14 13 2) (13 12 1) (11 12 1) (13 10 1) (9 14 1) (12 8 2) (7 16 1) (6 11 1) (6 7 1) (5 16 1) (4 15 1) (10 4 2) (3 9 2) (8 3 1) (2 5 1) (16 1 1 :UP)) ((17 16 :AROMATIC) (16 15 :AROMATIC) (15 14 :AROMATIC) (13 14 1) (15 12 :AROMATIC) (11 16 :AROMATIC) (14 10 :AROMATIC) (9 18 1) (8 13 1) (8 9 1) (7 18 1) (6 17 :AROMATIC) (12 6 :AROMATIC) (5 11 :AROMATIC) (10 5 :AROMATIC) (4 7 1) (18 3 1 :UP) (18 2 1 :DOWN) (1 17 1))
STRUCTURE-ATOMS (C O C C C C C N N N N C C C N C) (H H C O C C C C C N N N N C C C N C)
CPD-406 N-methylethanolamine phosphate ATOM-CHARGES ((9 1) (3 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((24008 -15885) (-6635 -15965) (15804 -7681) (523 -11863) (15804 -24088) (7601 -15885) (15804 -15885) (-24088 -17895) (-15643 -11863)) ((99666 -65943) (-27546 -66277) (65609 -31886) (2170 -49249) (65609 -100000) (31553 -65943) (65609 -65943) (-100000 -74290) (-64942 -49249))
CPD-412 4-coumaroylshikimate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((144130 -658010) (430680 -246620) (286650 -658400) (0 -1160) (73290 -370420) (215780 -286730) (287790 -246330) (287120 -163830) (144610 -494190) (142890 0) (72450 -124330) (214670 -40670) (144230 -164990) (287780 -494190) (358990 -370220) (215510 -617380) (359150 -287720) (215740 -535250) (71780 -41830) (215340 -123170) (144610 -411140) (215740 -369160) (287780 -411140)) ((244580 -1116630) (730850 -418510) (486430 -1117280) (0 -1970) (124370 -628600) (366180 -486570) (488370 -418020) (487230 -278020) (245400 -838620) (242480 0) (122940 -210980) (364290 -69010) (244750 -279990) (488350 -838620) (609190 -628260) (365720 -1047670) (609470 -488260) (366110 -908300) (121810 -70980) (365420 -209010) (245400 -697700) (366110 -626460) (488350 -697700))
STRUCTURE-BONDS ((22 23 1) (21 22 1) (16 18 1) (23 15 1 :UP) (15 17 1) (14 23 1) (14 18 1) (13 20 1) (12 20 2) (11 19 1) (11 13 2) (10 19 2) (10 12 1) (9 21 1) (9 18 2) (8 20 1) (7 17 1) (7 8 2) (22 6 1 :DOWN) (21 5 1 :DOWN) (4 19 1) (3 16 1) (2 17 2) (1 16 2)) ((22 23 1) (21 22 1) (16 18 1) (23 15 1 :UP) (15 17 1) (14 23 1) (14 18 1) (13 20 2) (12 20 1) (11 19 2) (11 13 1) (10 19 1) (10 12 2) (9 21 1) (9 18 2) (8 20 1) (7 17 1) (7 8 2) (22 6 1 :DOWN) (21 5 1 :DOWN) (4 19 1) (3 16 1) (2 17 2) (1 16 2))
CPD-4201 isopentenyladenosine-5'-triphosphate AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((28 -1) (24 -1) (3 -1)) NIL
STRUCTURE-BONDS ((34 36 1) (34 35 1) (33 34 2) (32 33 1) (31 32 1) (29 30 1) (28 30 1) (27 30 2) (26 30 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (31 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((34 36 1) (34 35 1) (33 34 2) (32 33 1) (31 32 1) (29 30 1) (28 30 1) (27 30 2) (26 30 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (31 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
CPD-4202 trans-zeatin riboside triphosphate AROMATIC-RINGS NIL ((22 19 27 20 26 21) (21 22 25 23 24))
ATOM-CHARGES ((14 -1) (10 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-47594 -9696) (-41731 -15502) (-53455 -3890) (-41787 -3836) (-53400 -15558) (-59206 -21419) (-65067 -15613) (-53345 -27224) (-65012 -27280) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (27459 -18958) (41511 -27608) (-22411 -6350) (-29252 -1740) (-33377 -8885)) ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-47593 -9696) (-41731 -15502) (-53454 -3890) (-41787 -3836) (-53399 -15558) (-59205 -21419) (-65066 -15613) (-53344 -27224) (-65011 -27280) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (27459 -18958) (41511 -27608) (-22411 -6350) (-29252 -1740) (-33377 -8885))
STRUCTURE-BONDS ((35 36 1) (35 3 1) (36 1 1) (1 2 1) (2 3 1) (4 5 1) (5 9 1) (5 6 1) (5 7 2) (12 8 1) (8 9 1) (8 10 1) (8 11 2) (12 13 1) (13 14 1) (13 15 1) (13 16 2) (1 17 1 :DOWN) (2 18 1 :DOWN) (3 24 1 :UP) (19 22 1) (27 19 2) (20 27 1) (26 20 2) (21 26 1) (21 24 1) (22 21 2) (25 22 1) (23 25 2) (24 23 1) (19 28 1) (28 29 1) (29 30 1) (30 31 2) (31 32 1) (32 34 1) (31 33 1) (36 37 1 :UP) (37 4 1)) ((35 36 1) (35 3 1) (36 1 1) (1 2 1) (2 3 1) (4 5 1) (5 9 1) (5 6 1) (5 7 2) (12 8 1) (8 9 1) (8 10 1) (8 11 2) (12 13 1) (13 14 1) (13 15 1) (13 16 2) (1 17 1 :DOWN) (2 18 1 :DOWN) (3 24 1 :UP) (19 22 :AROMATIC) (27 19 :AROMATIC) (20 27 :AROMATIC) (26 20 :AROMATIC) (21 26 :AROMATIC) (21 24 :AROMATIC) (22 21 :AROMATIC) (25 22 :AROMATIC) (23 25 :AROMATIC) (24 23 :AROMATIC) (19 28 1) (28 29 1) (29 30 1) (30 31 2) (31 32 1) (32 34 1) (31 33 1) (36 37 1 :UP) (37 4 1))
CPD-4203 isopentenyladenosine-5'-diphosphate AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((26 -1) (24 -1) (3 -1)) NIL
STRUCTURE-BONDS ((30 32 1) (30 31 1) (29 30 2) (28 29 1) (27 28 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (27 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((30 32 1) (30 31 1) (29 30 2) (28 29 1) (27 28 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (27 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
CPD-4204 trans-zeatin riboside diphosphate AROMATIC-RINGS NIL ((18 15 23 16 22 17) (17 18 21 19 20))
ATOM-CHARGES ((12 -1) (10 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-47594 -9696) (-41731 -15502) (-53455 -3890) (-41787 -3836) (-53400 -15558) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (27459 -18958) (41511 -27608) (-22411 -6350) (-29252 -1740) (-33377 -8885)) ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-47593 -9696) (-41731 -15502) (-53454 -3890) (-41787 -3836) (-53399 -15558) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (27459 -18958) (41511 -27608) (-22411 -6350) (-29252 -1740) (-33377 -8885))
STRUCTURE-BONDS ((31 32 1) (31 3 1) (32 1 1) (1 2 1) (2 3 1) (4 5 1) (5 9 1) (5 6 1) (5 7 2) (12 8 1) (8 9 1) (8 10 1) (8 11 2) (1 13 1 :DOWN) (2 14 1 :DOWN) (3 20 1 :UP) (15 18 1) (23 15 2) (16 23 1) (22 16 2) (17 22 1) (17 20 1) (18 17 2) (21 18 1) (19 21 2) (20 19 1) (15 24 1) (24 25 1) (25 26 1) (26 27 2) (27 28 1) (28 30 1) (27 29 1) (32 33 1 :UP) (33 4 1)) ((31 32 1) (31 3 1) (32 1 1) (1 2 1) (2 3 1) (4 5 1) (5 9 1) (5 6 1) (5 7 2) (12 8 1) (8 9 1) (8 10 1) (8 11 2) (1 13 1 :DOWN) (2 14 1 :DOWN) (3 20 1 :UP) (15 18 :AROMATIC) (23 15 :AROMATIC) (16 23 :AROMATIC) (22 16 :AROMATIC) (17 22 :AROMATIC) (17 20 :AROMATIC) (18 17 :AROMATIC) (21 18 :AROMATIC) (19 21 :AROMATIC) (20 19 :AROMATIC) (15 24 1) (24 25 1) (25 26 1) (26 27 2) (27 28 1) (28 30 1) (27 29 1) (32 33 1 :UP) (33 4 1))
CPD-4205 N6-(dimethylallyl)adenosine 5'-phosphate ATOM-CHARGES ((8 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((47640 -365770) (-34810 -368680) (-63050 -291160) (78480 -149390) (136540 -90780) (77930 -32720) (194580 -32160) (195130 -148840) (98460 -430760) (-80910 -437100) (-202980 -28640) (-61200 -10830) (-116670 -142510) (-192700 -110500) (-203940 -243500) (-123620 -224710) (-246640 -172910) (-50920 -92680) (-137240 21200) (-279020 3380) (-351590 -35840) (-421850 7410) (-494420 -31810) (-564670 11430) (-496750 -114280) (1940 -240350) (70350 -286450) (111600 -215000)) ((47640 -365780) (-34810 -368690) (-63050 -291170) (78480 -149390) (136540 -90780) (77930 -32720) (194590 -32160) (195140 -148840) (98460 -430770) (-80910 -437110) (-202990 -28640) (-61200 -10830) (-116670 -142510) (-192710 -110500) (-203950 -243510) (-123620 -224720) (-246650 -172920) (-50920 -92680) (-137240 21200) (-279030 3380) (-351600 -35840) (-421860 7410) (-494440 -31810) (-564690 11430) (-496770 -114280) (1940 -240360) (70350 -286460) (111600 -215010))
CPD-4206 trans-zeatin riboside monophosphate AROMATIC-RINGS NIL ((14 11 19 12 18 13) (13 14 17 15 16))
ATOM-CHARGES ((8 -1) (6 -1)) NIL
STRUCTURE-BONDS ((27 28 1) (27 3 1) (28 1 1) (1 2 1) (2 3 1) (4 5 1) (5 8 1) (5 6 1) (5 7 2) (1 9 1 :DOWN) (2 10 1 :DOWN) (3 16 1 :UP) (11 14 1) (19 11 2) (12 19 1) (18 12 2) (13 18 1) (13 16 1) (14 13 2) (17 14 1) (15 17 2) (16 15 1) (11 20 1) (20 21 1) (21 22 1) (22 23 2) (23 24 1) (24 26 1) (23 25 1) (28 29 1 :UP) (29 4 1)) ((27 28 1) (27 3 1) (28 1 1) (1 2 1) (2 3 1) (4 5 1) (5 8 1) (5 6 1) (5 7 2) (1 9 1 :DOWN) (2 10 1 :DOWN) (3 16 1 :UP) (11 14 :AROMATIC) (19 11 :AROMATIC) (12 19 :AROMATIC) (18 12 :AROMATIC) (13 18 :AROMATIC) (13 16 :AROMATIC) (14 13 :AROMATIC) (17 14 :AROMATIC) (15 17 :AROMATIC) (16 15 :AROMATIC) (11 20 1) (20 21 1) (21 22 1) (22 23 2) (23 24 1) (24 26 1) (23 25 1) (28 29 1 :UP) (29 4 1))
CPD-4207 isopentenyl adenosine AROMATIC-RINGS NIL ((10 7 15 8 14 9) (9 10 13 11 12))
STRUCTURE-BONDS ((22 23 1) (22 3 1) (23 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 1) (15 7 2) (8 15 1) (14 8 2) (9 14 1) (9 12 1) (10 9 2) (13 10 1) (11 13 2) (12 11 1) (7 16 1) (16 17 1) (17 18 1) (18 19 2) (19 20 1) (19 21 1) (23 24 1 :UP) (24 4 1)) ((22 23 1) (22 3 1) (23 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 :AROMATIC) (15 7 :AROMATIC) (8 15 :AROMATIC) (14 8 :AROMATIC) (9 14 :AROMATIC) (9 12 :AROMATIC) (10 9 :AROMATIC) (13 10 :AROMATIC) (11 13 :AROMATIC) (12 11 :AROMATIC) (7 16 1) (16 17 1) (17 18 1) (18 19 2) (19 20 1) (19 21 1) (23 24 1 :UP) (24 4 1))
CPD-4208 trans-zeatin riboside AROMATIC-RINGS NIL ((10 7 15 8 14 9) (9 10 13 11 12))
STRUCTURE-BONDS ((23 24 1) (23 3 1) (24 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 1) (15 7 2) (8 15 1) (14 8 2) (9 14 1) (9 12 1) (10 9 2) (13 10 1) (11 13 2) (12 11 1) (7 16 1) (16 17 1) (17 18 1) (18 19 2) (19 20 1) (20 22 1) (19 21 1) (24 25 1 :UP) (25 4 1)) ((23 24 1) (23 3 1) (24 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 :AROMATIC) (15 7 :AROMATIC) (8 15 :AROMATIC) (14 8 :AROMATIC) (9 14 :AROMATIC) (9 12 :AROMATIC) (10 9 :AROMATIC) (13 10 :AROMATIC) (11 13 :AROMATIC) (12 11 :AROMATIC) (7 16 1) (16 17 1) (17 18 1) (18 19 2) (19 20 1) (20 22 1) (19 21 1) (24 25 1 :UP) (25 4 1))
CPD-4209 isopentenyladenine AROMATIC-RINGS NIL ((4 3 8 2 9 1) (3 6 5 7 4))
DISPLAY-COORDS-2D ((-19935 -34987) (-33566 -30701) (-23039 -21039) (-17460 -27116) (-10898 -15492) (-18983 -13855) (-9956 -23688) (-31092 -22831) (-27988 -36779) (-14356 -41065) (-6124 -40522) (-1538 -47380) (6694 -46837) (11280 -53697) (10341 -39437)) ((-19935 -34987) (-33566 -30701) (-23039 -21039) (-17460 -27116) (-10898 -15492) (-18983 -13855) (-9956 -23688) (-31092 -22831) (-27988 -36779) (-14356 -41065) (-6124 -40522) (-1538 -47380) (6694 -46837) (11280 -53695) (10341 -39437))
STRUCTURE-BONDS ((13 15 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (5 6 1) (7 5 2) (4 7 1) (3 4 2) (6 3 1) (8 3 1) (2 8 2) (9 2 1) (1 9 2) (4 1 1)) ((13 15 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (5 6 :AROMATIC) (7 5 :AROMATIC) (4 7 :AROMATIC) (3 4 :AROMATIC) (6 3 :AROMATIC) (8 3 :AROMATIC) (2 8 :AROMATIC) (9 2 :AROMATIC) (1 9 :AROMATIC) (4 1 :AROMATIC))
CPD-4211 dimethylallyl diphosphate ATOM-CHARGES ((13 -1) (11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-5808 -1435) (-5093 -1847) (-4378 -1435) (-3664 -1847) (-2950 -1435) (-5093 -2672) (-2125 -1435) (-1300 -1435) (-475 -1435) (350 -1435) (-475 -2260) (-475 -610) (-2125 -2260) (-2125 -610)) ((-41627 -8885) (-45694 -16063) (-38516 -20129) (-49760 -23241) (-60050 -7929) (-52871 -11996) (-67228 -3863) (-55983 -752) (-64117 -15108) (-33377 -8885) (-29252 -16030) (-21002 -16030) (-16877 -8885) (-16877 -23174))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 1) (2 6 1) (5 7 1) (7 8 1) (8 9 1) (9 10 1) (9 11 1) (9 12 2) (7 13 1) (7 14 2)) ((12 14 1) (12 13 1) (11 12 2) (10 11 1) (10 1 1) (5 8 2) (5 7 1) (5 6 1) (9 5 1) (2 4 2) (2 3 1) (2 6 1) (1 2 1))
STRUCTURE-ATOMS (C C C C O C P O P O O O O O) (O P O O P O O O O C C C C C)
CPD-431 apigenin AROMATIC-RINGS NIL ((9 5 6 11 14 1) (3 7 8 20 4 16))
ATOM-CHARGES (17 -1) NIL
DISPLAY-COORDS-2D ((1066 -1977) (-359 -338) (-1077 -1570) (-2503 -1570) (1774 -3210) (2481 -2803) (-1077 -745) (-1784 -338) (1066 -2803) (-359 488) (2481 -1977) (348 -745) (-1784 488) (1774 -1570) (348 -1570) (-1784 -1977) (-3210 -1977) (3200 -3210) (-359 -1977) (-2503 -745)) ((3322 -6160) (-1119 -1052) (-3356 -4891) (-7796 -4891) (5526 -10000) (7730 -8731) (-3356 -2321) (-5559 -1052) (3322 -8731) (-1119 1519) (7730 -6160) (1085 -2321) (-5559 1519) (5526 -4891) (1085 -4891) (-5559 -6160) (-10000 -6160) (9967 -10000) (-1119 -6160) (-7796 -2321))
STRUCTURE-BONDS ((20 8 2) (19 3 1) (19 15 1) (16 4 2) (15 1 1) (14 11 2) (12 15 2) (11 6 1) (9 1 2) (8 7 1) (8 13 1) (7 3 2) (7 2 1) (6 5 2) (6 18 1) (5 9 1) (4 20 1) (4 17 1) (3 16 1) (2 12 1) (2 10 2) (1 14 1)) ((20 8 :AROMATIC) (19 3 1) (19 15 1) (16 4 :AROMATIC) (15 1 1) (14 11 :AROMATIC) (12 15 2) (11 6 :AROMATIC) (9 1 :AROMATIC) (8 7 :AROMATIC) (8 13 1) (7 3 :AROMATIC) (7 2 1) (6 5 :AROMATIC) (6 18 1) (5 9 :AROMATIC) (4 20 :AROMATIC) (4 17 1) (3 16 :AROMATIC) (2 12 1) (2 10 2) (1 14 :AROMATIC))
CPD-444 5-methylthioribose-1-phosphate ATOM-CHARGES ((14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((36342 20028) (38892 12136) (32172 7333) (25544 12136) (28048 20028) (17710 9555) (46725 9550) (23175 26685) (41197 26698) (16028 1479) (8192 -1102) (54949 9533) (63198 9533) (54940 1284) (54933 17782)) ((33041 18209) (35359 11034) (29250 6667) (23224 11034) (25500 18209) (16101 8687) (42481 8683) (21070 24261) (37455 24273) (14572 1345) (7448 -1002) (49958 8667) (57458 8667) (49950 1167) (49943 16167))
CPD-459 trans-β-D-Glucosyl-2-hydroxycinnamate AROMATIC-RINGS NIL (2 3 5 18 4 1)
ATOM-CHARGES (23 -1) NIL
DISPLAY-COORDS-2D ((25000 -166870) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (-46450 121880) (-46450 204370) (-117890 245620) (-189330 204370) (-189330 121880) (-260780 80630) (25000 245620) (-117890 328120) (-260780 245620) (-332220 121880) (-117890 80630) (25000 80630) (96450 -43120) (167880 -1870) (239330 -43120) (310780 -1870) (310780 80630) (382220 -43120)) ((25000 -166880) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (-46450 121880) (-46450 204380) (-117890 245630) (-189340 204380) (-189340 121880) (-260790 80630) (25000 245630) (-117890 328130) (-260790 245630) (-332230 121880) (-117890 80630) (25000 80630) (96450 -43120) (167890 -1870) (239340 -43120) (310790 -1870) (310790 80630) (382230 -43120))
STRUCTURE-BONDS ((21 22 2) (21 23 1) (20 21 1) (19 20 2) (18 19 1) (11 15 1) (10 11 1 :UP) (9 14 1 :DOWN) (8 13 1 :UP) (7 12 1 :DOWN) (8 7 1) (9 8 1) (10 9 1) (16 10 1) (16 6 1) (7 6 1) (17 6 1 :UP) (5 17 1) (4 18 1) (18 5 2) (5 3 1) (3 2 2) (1 4 2) (2 1 1)) ((21 22 2) (21 23 1) (20 21 1) (19 20 2) (18 19 1) (11 15 1) (10 11 1 :UP) (9 14 1 :DOWN) (8 13 1 :UP) (7 12 1 :DOWN) (8 7 1) (9 8 1) (10 9 1) (16 10 1) (16 6 1) (7 6 1) (17 6 1 :UP) (5 17 1) (4 18 :AROMATIC) (18 5 :AROMATIC) (5 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
CPD-463 nicotianamine ATOM-CHARGES ((21 1) (19 -1) (16 -1) (14 -1) (8 1) (3 1)) NIL
DISPLAY-COORDS-2D ((4500 1442700) (-591300 2036300) (598100 2036300) (2300 2629800) (1194000 2495200) (1833100 1992900) (2520300 2449500) (3136600 1970100) (3753000 2403800) (4371700 1947300) (4942400 2312500) (5529100 1972400) (2300 602700) (728400 181100) (-726700 185100) (6116500 2310400) (5527400 1294200) (2938000 3175400) (2518200 3899700) (3775600 3176100) (5280200 2899200)) ((830 263330) (-107920 371670) (109170 371670) (420 480000) (217920 455420) (334580 363750) (460000 447080) (572500 359580) (685000 438750) (797920 355420) (902080 422080) (1009170 360000) (420 110000) (132950 33060) (-132630 33780) (1116390 421700) (1008860 236220) (536250 579580) (459630 711770) (689120 579700) (963750 529170) (388330 487920) (814580 509170))
STRUCTURE-BONDS ((10 11 1) (3 5 1) (11 21 1 :UP) (9 10 1) (18 20 2) (18 19 1) (8 9 1) (7 18 1 :DOWN) (4 2 1) (12 17 2) (12 16 1) (7 8 1) (3 4 1) (13 15 2) (13 14 1) (6 7 1) (1 2 1) (1 13 1) (5 6 1) (11 12 1) (1 3 1)) ((11 23 1 :DOWN) (10 11 1) (7 22 1 :UP) (3 5 1) (11 21 1 :UP) (9 10 1) (18 20 2) (18 19 1) (8 9 1) (7 18 1 :DOWN) (4 2 1) (12 17 2) (12 16 1) (7 8 1) (3 4 1) (13 15 2) (13 14 1) (6 7 1) (1 2 1) (1 13 1) (5 6 1) (11 12 1) (1 3 1))
STRUCTURE-ATOMS (C C N C C C C N C C C C C O O O O C O O N) (C C N C C C C N C C C C C O O O O C O O N H H)
CPD-464 prephytoene diphosphate ATOM-CHARGES ((32 -1) (31 -1) (27 -1)) NIL
DISPLAY-COORDS-2D ((61620 384080) (131610 427730) (204430 388950) (274420 432610) (347240 393820) (272980 516900) (417230 437490) (490040 398710) (560040 442360) (632850 403580) (559970 529390) (702850 447240) (775660 408450) (845650 452120) (918470 413340) (847420 536400) (-154390 417810) (-224390 374140) (-10270 422860) (-81190 379190) (-10550 337320) (-13360 265570) (-10630 505360) (56410 221560) (138870 221360) (221370 221360) (138770 138860) (138930 303860) (303870 221360) (303870 303860) (303870 138860) (386360 221360) (-225030 291030) (-352200 412930) (-423040 369120) (-423420 286630) (-352180 245050) (-352560 162540) (-289060 274210) (-281310 120970) (-281680 38470) (-210440 -3110) (-129250 39520) (-129870 -207850) (-58620 -249430) (-57170 -327340) (21230 -209360) (-209980 -79160) (-130010 -125480)) ((56020 349170) (119650 388860) (185850 353600) (249480 393290) (315680 358030) (248170 469920) (379310 397730) (445500 362470) (509140 402160) (575330 366900) (509080 481280) (638970 406590) (705160 371330) (768790 411030) (834990 375770) (770400 487650) (-140360 379840) (-204000 340140) (-9340 384430) (-73810 344730) (-139170 307080) (-9590 306660) (-12150 241430) (50110 261250) (-9660 459430) (51280 201420) (126250 201240) (201250 201240) (126160 126240) (126300 276240) (276250 201240) (276250 276240) (276250 126240) (351250 201240) (-204580 264580) (-320190 375400) (-384590 335570) (-384940 260580) (-320170 222780) (-320520 147770) (-262790 249290) (-255740 109980) (-256080 34970) (-191310 -2830) (-117500 35930) (-118070 -188960) (-53290 -226760) (-51970 -297590) (19300 -190330) (-190900 -71970) (-118190 -114080))
STRUCTURE-BONDS ((18 34 1) (49 44 1) (49 48 1) (42 48 1) (45 47 1) (45 46 1) (44 45 2) (42 43 1) (41 42 2) (40 41 1) (38 40 1) (37 39 1) (37 38 1) (36 37 2) (35 36 1) (34 35 1) (20 17 1 :UP) (14 16 1) (14 15 1) (13 14 2) (12 13 1) (10 12 1) (9 11 1) (9 10 1) (8 9 2) (7 8 1) (5 7 1) (4 6 1) (4 5 1) (3 4 2) (2 3 1) (1 2 1) (18 33 1) (29 32 1) (29 31 1) (29 30 2) (26 29 1) (25 28 2) (25 27 1) (25 26 1) (24 25 1) (22 24 1) (19 23 1 :DOWN) (21 22 1 :DOWN) (21 19 1) (20 21 1) (19 20 1) (19 1 1 :UP) (17 18 2)) ((18 36 1) (51 46 1) (51 50 1) (44 50 1) (47 49 1) (47 48 1) (46 47 2) (44 45 1) (43 44 2) (42 43 1) (40 42 1) (39 41 1) (39 40 1) (38 39 2) (37 38 1) (36 37 1) (20 17 1 :UP) (14 16 1) (14 15 1) (13 14 2) (12 13 1) (10 12 1) (9 11 1) (9 10 1) (8 9 2) (7 8 1) (5 7 1) (4 6 1) (4 5 1) (3 4 2) (2 3 1) (1 2 1) (18 35 1) (31 34 1) (31 33 1) (31 32 2) (28 31 1) (27 30 2) (27 29 1) (27 28 1) (26 27 1) (23 26 1) (19 25 1 :DOWN) (22 24 1 :UP) (22 23 1 :DOWN) (22 19 1) (20 22 1) (20 21 1 :DOWN) (19 20 1) (1 19 1 :UP) (17 18 2))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C O P O O O P O O O C C C C C C C C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C C H C C H C O P O O O P O O O C C C C C C C C C C C C C C C C C)
CPD-465 presqualene diphosphate ATOM-CHARGES ((38 -1) (37 -1) (34 -1)) NIL
DISPLAY-COORDS-2D ((-38592 5821) (-31447 1696) (-24303 5821) (-17158 1696) (-10014 5821) (-2868 1696) (4277 5821) (-31447 -6554) (-2868 -6554) (11422 1696) (18566 5821) (25711 1696) (32857 5821) (25711 -6554) (40001 1696) (47146 5821) (47117 -2521) (54291 1696) (47117 -10771) (61435 5821) (68581 1696) (75726 5821) (82870 1696) (90015 5821) (97160 1696) (104304 5821) (111450 1696) (75726 14072) (104304 14072) (47160 14072) (54263 -14897) (62473 -14942) (70723 -14942) (62449 -23192) (62455 -6691) (78973 -14942) (87223 -14942) (78973 -23192) (78973 -6691)) ((-35083 5292) (-28588 1542) (-22093 5292) (-15598 1542) (-9103 5292) (-2607 1542) (3888 5292) (-28588 -5958) (-2607 -5958) (10383 1542) (16878 5292) (23373 1542) (29869 5292) (23373 -5958) (36364 1542) (42859 5292) (29833 -2250) (42833 -2292) (49354 1542) (42833 -9792) (49292 -6083) (55849 5292) (62345 1542) (68840 5292) (75335 1542) (81830 5292) (88325 1542) (94820 5292) (101316 1542) (68840 12792) (94820 12792) (42872 12792) (49329 -13542) (56792 -13583) (64292 -13583) (56771 -21083) (56776 -6083) (71792 -13583) (79292 -13583) (71792 -21083) (71792 -6083))
STRUCTURE-BONDS ((36 39 2) (36 38 1) (36 37 1) (33 36 1) (32 35 2) (32 34 1) (32 33 1) (31 32 1) (19 31 1) (16 30 1 :DOWN) (26 29 1) (22 28 1) (26 27 1) (25 26 2) (24 25 1) (23 24 1) (22 23 1) (21 22 2) (20 21 1) (18 20 1) (17 19 1 :DOWN) (16 17 1) (16 18 1 :UP) (15 17 1) (15 16 1) (15 13 1 :UP) (12 14 1) (12 13 2) (11 12 1) (10 11 1) (7 10 1) (6 9 1) (2 8 1) (6 7 2) (5 6 1) (4 5 1) (3 4 1) (2 3 2) (1 2 1)) ((38 41 2) (38 40 1) (38 39 1) (35 38 1) (34 37 2) (34 36 1) (34 35 1) (33 34 1) (20 33 1) (16 32 1 :DOWN) (28 31 1) (24 30 1) (28 29 1) (27 28 2) (26 27 1) (25 26 1) (24 25 1) (23 24 2) (22 23 1) (19 22 1) (18 21 1 :UP) (18 20 1 :DOWN) (16 18 1) (16 19 1 :UP) (15 18 1) (15 17 1 :DOWN) (15 16 1) (15 13 1 :UP) (12 14 1) (12 13 2) (11 12 1) (10 11 1) (7 10 1) (6 9 1) (2 8 1) (6 7 2) (5 6 1) (4 5 1) (3 4 1) (2 3 2) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O P O O O P O O O) (C C C C C C C C C C C C C C C C H C C C H C C C C C C C C C C C O P O O O P O O O)
CPD-468 2-aminoadipate ATOM-CHARGES ((10 -1) (5 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((5610 -903) (6325 -1316) (7039 -903) (6325 -2141) (7039 -2553) (5610 -2553) (7754 -1316) (8468 -903) (9183 -1316) (9896 -901) (9180 -2141)) ((5100 -821) (5750 -1196) (6399 -821) (5750 -1946) (6399 -2321) (5100 -2321) (7049 -1196) (7698 -821) (8348 -1196) (8996 -819) (8345 -1946))
CPD-469 N-acetyl-L-glutamate 5-semialdehyde ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((2141 2219) (2854 1806) (3570 2219) (2854 981) (3570 569) (2141 569) (4283 1806) (4998 2219) (5712 1806) (2141 3044) (2854 3456) (1426 3456)) ((1946 2017) (2595 1642) (3245 2017) (2595 892) (3245 517) (1946 517) (3894 1642) (4544 2017) (5193 1642) (4544 2767) (1946 2767) (2595 3142) (1296 3142))
STRUCTURE-BONDS ((10 12 2) (10 11 1) (1 10 1) (8 9 2) (7 8 1) (3 7 1) (4 6 2) (4 5 1) (2 4 1) (2 3 1) (2 1 1 :DOWN)) ((11 13 2) (11 12 1) (1 11 1) (8 10 1) (8 9 2) (7 8 1) (3 7 1) (4 6 2) (4 5 1) (2 4 1) (2 3 1) (2 1 1 :DOWN))
STRUCTURE-ATOMS (N C C C O O C C O C C O) (N C C C O O C C O H C C O)
CPD-499 mevalonate-5-phosphate ATOM-CHARGES ((7 -1) (6 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((3926 -465) (5362 -2118) (826 -1653) (6074 -878) (3926 -2118) (826 0) (0 -837) (2510 -1291) (3223 -878) (4649 -878) (1798 -837) (5362 -1291) (3926 -1291) (826 -837)) ((6558 -777) (8957 -3538) (1380 -2761) (10147 -1467) (6558 -3538) (1380 0) (0 -1398) (4193 -2157) (5384 -1467) (7766 -1467) (3003 -1398) (8957 -2157) (6558 -2157) (1380 -1398))
STRUCTURE-BONDS ((11 14 1) (10 13 1) (10 12 1) (9 13 1) (8 11 1) (8 9 1) (7 14 1) (6 14 1) (13 5 1 :DOWN) (4 12 1) (3 14 2) (2 12 2) (13 1 1 :DOWN)) ((11 14 1) (10 13 1) (10 12 1) (9 13 1) (8 11 1) (8 9 1) (7 14 1) (6 14 1) (13 5 1 :DOWN) (4 12 1) (3 14 2) (2 12 2) (1 13 1))
CPD-510 α-D-glucuronate 1-phosphate ATOM-CHARGES ((16 -1) (15 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((259320 123510) (259320 206450) (330370 248380) (402320 206450) (402320 123510) (330370 82490) (188280 82490) (330140 330410) (473250 82300) (188080 247130) (473450 247330) (188280 460) (117230 123510) (555100 82030) (637140 82030) (554970 0) (555050 164070)) ((237080 112920) (237080 188750) (302040 227080) (367820 188750) (367820 112920) (302040 75420) (172130 75420) (301830 302080) (432670 75240) (171950 225940) (432850 226120) (172130 420) (107180 112920) (507500 75000) (582500 75000) (507380 0) (507450 150000))
CPD-5161 (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
CPD-5162 (mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106240) (-998980 -1147490) (-1141860 -1147490) (-1213310 -1106240) (-1284750 -1147490) (-1284750 -1229990) (-1213310 -1271240) (-1356200 -1271240) (-1427650 -1229990) (-1499100 -1271240) (-1499100 -1353740) (-1427650 -1394990) (-1570540 -1394990) (-1713440 -1394990) (-1641990 -1353740) (-1713440 -1477490) (-1641990 -1518740) (-1784880 -1518740) 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CPD-5163 (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287060 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -239990) (-70160 -363740) (-70160 -281240) (1280 -404990) (-141610 -404990) (-427390 -734980) (-355940 -776230) (-498840 -776230) (-427390 -652490) (-213060 -528740) (-141610 -487490) (-213060 -611240) (-141610 -652490) (-284490 -652490) (-355940 -611240) (-641730 -776230) (-570280 -734980) (-641730 -858730) (-570280 -899980) (-713170 -899980) (-784610 -858730) (-856060 -899980) (-856060 -982480) (-784610 -1023730) (-927510 -1023730) (-1070400 -1023730) (-998960 -982480) (-1070400 -1106230) (-998960 -1147480) (-1141850 -1147480) (-1213290 -1106230) (-1284730 -1147480) (-1284730 -1229970) (-1213290 -1271220) (-1356180 -1271220) (-1427630 -1229970) (-1499080 -1271220) (-1499080 -1353720) (-1427630 -1394970) (-1570520 -1394970) (-1713410 -1394970) (-1641970 -1353720) (-1713410 -1477470) (-1641970 -1518720) (-1784850 -1518720) 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CPD-5164 (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106240) (-998980 -1147490) (-1141860 -1147490) (-1213310 -1106240) (-1284750 -1147490) (-1284750 -1229990) (-1213310 -1271240) (-1356200 -1271240) (-1427650 -1229990) (-1499100 -1271240) (-1499100 -1353740) (-1427650 -1394990) (-1570540 -1394990) (-1713440 -1394990) (-1641990 -1353740) (-1713440 -1477490) (-1641990 -1518740) (-1784880 -1518740) 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CPD-5165 (mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
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CPD-5167 (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
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CPD-5168 (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
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CPD-5169 glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) 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CPD-5170 (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
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(-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3312010 -1753470) (-3452240 -1710160) (-3684400 -2077900) (-3531680 -1757870) (-3684180 -1995290) (-3389920 -1849110) (-3532310 -2003940) (-3389710 -1766500) (-3531890 -1840480) (-3611500 -1959120) (-3469430 -1967750) (-3469220 -1885140) (-3611290 -1876620) (-3400940 -2013750) (-3318440 -2013750) (-3318440 -2096250) (-3318440 -1931250) (-3235940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3672190 -1830200) (-3886520 -1788950) (-3886520 -1706450) (-3815070 -1665200) (-3743630 -1706450) (-3743630 -1788950) (-3957960 -1830200) (-3672190 -1582700) (-3600740 -1541460) (-3815070 -1830200) (-3957960 -1912700) (-3815070 -1582700) (-3743630 -1541450) (-3672190 -1665200) (-3957960 -1665200) (-4172290 -1623950) (-4172290 -1541440) (-4100850 -1500190) (-4029400 -1541440) (-4029400 -1623950) (-4243730 -1665200) (-4100850 -1665200) (-4243730 -1500190) (-3957960 -1500190) (-4100850 -1417700) (-4315180 -1376450) (-4315180 -1293940) (-4243740 -1252700) (-4172290 -1293940) (-4172290 -1376450) (-4386620 -1417700) (-4243740 -1417700) (-4386620 -1500200) (-4386620 -1252700) (-4243740 -1170200) (-4385100 -1913990) (-4456930 -1873400) (-4457690 -1790900) (-4386620 -1749000) (-4314790 -1789590) (-4384350 -1996480) (-4314040 -1872090) (-4527990 -1915290) (-4243730 -1747700) (-4387380 -1666510) (-4173670 -1046930) (-4102490 -1005200) (-4030770 -1045980) (-4030220 -1128480) (-4101400 -1170210) (-4245380 -1006170) (-4173120 -1129430) (-4316550 -1047890) (-4103040 -922710) (-3959600 -1004250) (-4100850 -1252700) (-3816740 -1003280) (-3745010 -1044050) (-3744450 -1126540) (-3815610 -1168280) (-3887350 -1127510) (-3817310 -920790) (-3887910 -1045020) (-3889030 -880030) (-3673850 -1002320) (-3958500 -1169240) (-3815050 -1250770) (-4529500 -1750310) (-4663030 -1922960) (-4736660 -1885730) (-4741230 -1803360) (-4672180 -1758210) (-4598550 -1795440) (-4658460 -2005330) (-4593980 -1877820) (-4584840 -2042550) (-4805710 -1930870) (-4814850 -1766130) (-4676750 -1675850) (-4891090 -1634600) (-4891090 -1552090) (-4819640 -1510840) (-4748190 -1552090) (-4748190 -1634600) (-4962530 -1675850) (-4819640 -1675850) (-4962530 -1758340) (-4962530 -1510840) (-4819640 -1428340) (-4676750 -1510840) (-4099130 -2082940) (-4100910 -2165430) (-4173230 -2205120) (-4243780 -2162340) (-4242000 -2079860) (-4026820 -2043240) (-4169670 -2040160) (-4028170 -1954510) (-4030380 -2208210) (-4175010 -2287600) (-4312530 -2037080) (-4457080 -2368660) (-4529000 -2328230) (-4529940 -2245730) (-4458970 -2203670) (-4387050 -2244100) (-4456130 -2451150) (-4386110 -2326590) (-4384220 -2491570) (-4599960 -2370290) (-4601850 -2205310) (-4316090 -2202040) (-4459920 -2121180) (-3535780 -997340) (-3462910 -1036030) (-3459980 -1118480) (-3529920 -1162240) (-3602790 -1123550) (-3538720 -914900) (-3605720 -1041100) (-3611580 -876220) (-3392980 -992280) (-3672730 -1167310) (-3526990 -1244680) (-3174120 -1204810) (-3176590 -1287280) (-3249240 -1326380) (-3319420 -1283010) (-3316950 -1200540) (-3101480 -1165720) (-3244300 -1161440) (-3099010 -1083260) (-3106420 -1330650) (-3251710 -1408840) (-3387120 -1157170) (-3392060 -1322100))
CPD-535 β-D-fructose 2,6-bisphosphate ATOM-CHARGES ((19 -1) (18 -1) (16 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((10133 3456) (10163 4741) (9410 5821) (7613 5824) (8486 3881) (9472 3686) (9174 4376) (8921 5142) (8088 5142) (7823 4359) (7040 4111) (6863 3304) (6037 3300) (5212 3300) (6039 2475) (6032 4125) (11087 4739) (11912 4739) (11159 3882) (11086 5564)) ((9212 3142) (9239 4310) (8555 5292) (6921 5295) (7715 3528) (8611 3351) (8340 3978) (8110 4675) (7353 4675) (7112 3963) (6400 3737) (6239 3004) (5488 3000) (4738 3000) (5490 2250) (5484 3750) (10079 4308) (10829 4308) (10145 3529) (10078 5058))
STRUCTURE-BONDS ((17 20 2) (17 19 1) (17 18 1) (2 17 1) (13 16 1) (13 15 2) (13 14 1) (12 13 1) (11 12 1) (7 2 1 :UP) (8 3 1 :UP) (9 4 1 :DOWN) (10 11 1 :UP) (6 1 1) (7 6 1 :DOWN) (7 8 1) (9 8 1) (5 7 1) (10 9 1) (10 5 1)) ((17 20 2) (17 19 1) (17 18 1) (2 17 1) (13 16 1) (13 15 2) (13 14 1) (12 13 1) (11 12 1) (7 2 1 :UP) (8 3 1 :UP) (9 4 1 :DOWN) (10 11 1 :UP) (6 1 1) (7 6 1) (7 8 1) (9 8 1) (5 7 1) (10 9 1) (10 5 1))
CPD-5441 N-dimethylethanolamine phosphate ATOM-CHARGES ((9 1) (4 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((756 426) (759 346) (838 426) (758 522) (665 432) (624 503) (553 462) (424 479) (495 520) (437 579)) ((759 428) (762 347) (842 428) (761 524) (668 434) (627 505) (555 464) (426 481) (497 522) (439 581))
CPD-548 S-formylglutathione ATOM-CHARGES ((19 -1) (16 -1) (14 1)) NIL
DISPLAY-COORDS-2D ((783250 -139330) (854700 -98080) (926150 -139330) (997600 -98080) (1069050 -139330) (997600 -15580) (1140490 -98080) (1211940 -139330) (1141870 -450) (1062630 45380) (1211940 -221830) (1297150 -78830) (1377770 -149870) (783250 -221830) (711800 -98080) (640500 -139560) (712080 -15570) (1449220 -108620) (1448940 -26130) (1520540 -150110) (1062690 127880) (991280 169180)) ((712030 -126660) (776980 -89160) (841940 -126660) (906890 -89160) (971840 -126660) (906890 -14160) (1036790 -89160) (1101740 -126660) (1038040 -410) (966010 41250) (1101740 -201660) (1179200 -71660) (1252490 -136240) (712030 -201660) (647080 -89160) (582260 -126870) (647330 -14150) (1317440 -98740) (1317190 -23750) (1382280 -136460) (966060 116250) (901140 153800) (1031040 153700))
STRUCTURE-BONDS ((21 22 2) (10 21 1) (13 18 1) (18 20 2) (18 19 1) (1 15 1 :UP) (15 17 2) (15 16 1) (1 14 1) (12 13 1) (8 12 1) (8 11 2) (9 10 1) (7 9 1 :DOWN) (7 8 1) (5 7 1) (4 6 2) (4 5 1) (3 4 1) (2 3 1) (1 2 1)) ((21 23 1) (21 22 2) (10 21 1) (13 18 1) (18 20 2) (18 19 1) (1 15 1 :UP) (15 17 2) (15 16 1) (1 14 1) (12 13 1) (8 12 1) (8 11 2) (9 10 1) (7 9 1 :DOWN) (7 8 1) (5 7 1) (4 6 2) (4 5 1) (3 4 1) (2 3 1) (1 2 1))
STRUCTURE-ATOMS (C C C C N O C C C S O N C N C O O C O O C O) (C C C C N O C C C S O N C N C O O C O O C O H)
CPD-558 pimeloyl-CoA AROMATIC-RINGS NIL ((54 53 57 56 55) (49 50 51 52 53 54))
ATOM-CHARGES ((45 -1) (43 -1) (23 -1) (17 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((709020 326330) (780470 367580) (851920 326330) (923360 367580) (637580 367580) (994800 326330) (994530 243840) (1066120 367820) (-58690 -52220) (-315910 24970) (9530 -2880) (-15450 74620) (-99660 74620) (-125850 -4090) (-203100 -28380) (-447530 26470) (-448790 -54180) (-530490 25050) (-448110 206120) (-362130 367600) (-448000 369290) (-530940 367870) (-447190 450420) (-290980 326500) (-219530 367740) (-148090 326480) (-219510 450240) (-220360 276510) (-76630 367720) (-148100 243980) (-76620 450220) (-5200 326460) (66250 367700) (137690 326440) (209150 367680) (280580 326420) (209160 450170) (352030 367650) (423480 326410) (494920 367640) (33110 141310) (-147910 141530) (-223330 54750) (-226520 140520) (-310360 135210) (-223470 229890) (566360 326380) (566350 243890) (321240 -25660) (393590 -67840) (393590 -151250) (321240 -192490) (249790 -151250) (249790 -67840) (105400 -67840) (105400 -151250) (177590 -193210) (321000 -274990)) ((644580 296670) (709540 334170) (774490 296670) (839440 334170) (579630 334170) (904390 296670) (904140 221680) (969230 334390) (-53360 -47470) (-287200 22700) (8660 -2620) (-14050 67840) (-90600 67840) (-114410 -3720) (-184640 -25800) (-406860 24060) (-408000 -49260) (-482280 22770) (-407380 187390) (-329220 334190) (-407280 335730) (-482690 334440) (-406550 409480) (-264530 296830) (-199580 334320) (-134630 296810) (-199560 409320) (-200330 251380) (-69670 334300) (-134640 221810) (-69660 409300) (-4730 296790) (60230 334280) (125180 296770) (190140 334260) (255080 296750) (190150 409260) (320040 334240) (384990 296740) (449940 334230) (30100 128470) (-134470 128670) (-203030 49770) (-205930 127750) (-282150 122920) (-203160 209000) (514890 296720) (514880 221720) (292040 -23330) (357820 -61670) (357820 -137500) (292040 -175000) (227090 -137500) (227090 -61670) (95820 -61670) (95820 -137500) (161450 -175650) (291830 -250000))
STRUCTURE-BONDS ((52 58 1) (54 55 1) (57 53 1) (56 57 2) (55 56 1) (53 54 2) (52 51 2) (51 50 1) (50 49 2) (49 54 1) (53 52 1) (47 48 2) (47 5 1) (40 47 1) (42 44 1) (44 46 2) (44 45 1) (43 44 1) (13 42 1 :DOWN) (12 41 1 :DOWN) (39 40 1) (38 39 1) (36 38 1) (35 37 2) (35 36 1) (34 35 1) (33 34 1) (32 33 1) (29 32 1) (29 31 2) (26 30 1) (26 29 1) (25 28 1) (25 27 1) (25 26 1) (24 25 1) (21 19 1) (20 24 1) (21 23 1) (21 22 2) (20 21 1) (16 19 1) (16 18 2) (16 17 1) (10 16 1) (11 55 1 :UP) (15 10 1) (14 15 1 :UP) (11 12 1) (13 12 1) (9 11 1) (14 13 1) (14 9 1) (4 6 1) (6 8 2) (6 7 1) (1 5 1) (3 4 1) (2 3 1) (1 2 1)) ((52 58 1) (54 55 :AROMATIC) (57 53 :AROMATIC) (56 57 :AROMATIC) (55 56 :AROMATIC) (53 54 :AROMATIC) (52 51 :AROMATIC) (51 50 :AROMATIC) (50 49 :AROMATIC) (49 54 :AROMATIC) (53 52 :AROMATIC) (47 48 2) (47 5 1) (40 47 1) (42 44 1) (44 46 2) (44 45 1) (43 44 1) (13 42 1 :DOWN) (12 41 1 :DOWN) (39 40 1) (38 39 1) (36 38 1) (35 37 2) (35 36 1) (34 35 1) (33 34 1) (32 33 1) (29 32 1) (29 31 2) (26 30 1) (26 29 1) (25 28 1) (25 27 1) (25 26 1) (24 25 1) (21 19 1) (20 24 1) (21 23 1) (21 22 2) (20 21 1) (16 19 1) (16 18 2) (16 17 1) (10 16 1) (11 55 1 :UP) (15 10 1) (14 15 1 :UP) (11 12 1) (13 12 1) (9 11 1) (14 13 1) (14 9 1) (4 6 1) (6 8 2) (6 7 1) (1 5 1) (3 4 1) (2 3 1) (1 2 1))
CPD-560 S-methyl-5-thio-D-ribose DISPLAY-COORDS-2D ((3985 2523) (4240 1736) (3570 1257) (2909 1736) (3158 2523) (2127 1479) (5103 1241) (2672 3187) (4470 3188) (1514 2027) (733 1769)) ((3633 2300) (3865 1583) (3254 1146) (2652 1583) (2879 2300) (1939 1348) (4652 1131) (2436 2905) (4075 2906) (1380 1848) (668 1613))
CPD-5662 9-mercaptodethiobiotin ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((50874 4250) (56708 10084) (62541 4250) (68375 10084) (74209 4250) (85876 4250) (80042 10084) (80042 18334) (42624 12500) (42624 4250) (28750 12500) (35833 19896) (35833 28146) (28750 4250) (20500 4250) (16375 -2895)) ((50875 4250) (56709 10084) (62542 4250) (68376 10084) (74210 4250) (85877 4250) (80043 10084) (80043 18334) (42625 12500) (42625 4250) (28750 12500) (35834 19896) (35834 28146) (28750 4250) (20500 4250) (16375 -2895))
CPD-5821 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate ATOM-CHARGES (14 -1) (15 -1)
DISPLAY-COORDS-2D ((14760 -8945) (959 -1022) (-6901 3960) (-6901 -22363) (8116 -13610) (-14440 -1022) (-22363 1277) (-14440 -8945) (22298 -12204) (14760 -1022) (959 -8243) (959 -16493) (-6901 -14057) (-14870 -16192)) ((8051 -21341) (14760 -8945) (959 -1022) (-6901 3960) (-6901 -22363) (8116 -13610) (-14440 -1022) (-22363 1277) (-14440 -8945) (22298 -12204) (14760 -1022) (959 -8243) (959 -16493) (-6901 -14057) (-14870 -16192))
STRUCTURE-BONDS ((13 14 1) (10 2 2) (9 1 2) (6 8 1) (7 6 2) (11 13 1) (11 5 1) (6 3 1) (5 1 1) (4 13 2) (3 2 1) (2 11 1) (1 10 1) (11 12 1)) ((14 15 1) (11 3 2) (10 2 2) (7 9 1) (8 7 2) (12 14 1) (12 6 1) (7 4 1) (6 2 1) (5 14 2) (4 3 1) (3 12 1) (2 11 1) (1 6 1) (12 13 1))
STRUCTURE-ATOMS (C C N O N C O N O N C O C O) (H C C N O N C O N O N C O C O)
CPD-5881 4α-hydroxy-tetrahydrobiopterin DISPLAY-COORDS-2D ((5716 -1650) (0 0) (1429 -2475) (5001 -412) (5001 -2062) (2143 -2062) (3572 -412) (714 -1238) (1429 0) (2858 0) (2858 -1650) (714 -412) (1429 -1650) (2143 -412) (3572 -1238) (5001 -1238) (4287 -1650) (2143 -1238)) ((9700 -1400) (7275 -4200) (9700 -2800) (0 0) (2425 -4200) (8487 -700) (8487 -3500) (3637 -3500) (6062 -700) (1212 -2100) (2425 0) (4850 0) (4850 -2800) (1212 -700) (2425 -2800) (3637 -700) (6062 -2100) (8487 -2100) (7275 -2800) (3637 -2100))
STRUCTURE-BONDS ((16 17 1) (15 17 1) (14 18 1) (13 18 1) (11 18 1) (11 15 1) (10 14 1) (9 14 2) (9 12 1) (8 13 1) (8 12 2) (7 15 1) (7 10 1) (6 18 1) (17 5 1 :UP) (16 4 1 :DOWN) (3 13 2) (2 12 1) (1 16 1)) ((18 19 1) (17 19 1) (16 20 1) (15 20 1) (13 20 1) (13 17 1) (12 16 1) (11 16 2) (11 14 1) (10 15 1) (10 14 2) (9 17 1) (9 12 1) (8 20 1) (19 7 1 :UP) (18 6 1 :DOWN) (5 15 2) (4 14 1) (3 18 1) (19 2 1 :DOWN) (18 1 1 :UP))
STRUCTURE-ATOMS (C N O O O O C N N N N C C C C C C C) (H H C N O O O O C N N N N C C C C C C C)
CPD-597 N-carbamoylputrescine ATOM-CHARGES (3 1) NIL
DISPLAY-COORDS-2D ((-26079 -37492) (-18935 -33367) (-33225 -33367) (-11790 -37492) (-4645 -33367) (2683 -38547) (14228 -32955) (21372 -37080) (14228 -24704)) ((-23708 -34083) (-17213 -30333) (-30204 -30333) (-10718 -34083) (-4223 -30333) (2439 -35042) (12934 -29958) (19429 -33708) (12934 -22458))
CPD-598 ureidoglycine ATOM-CHARGES ((9 1) (8 -1)) NIL
DISPLAY-COORDS-2D ((-9063 -33936) (-1918 -29812) (-9063 -42187) (-16206 -29811) (-23351 -33936) (-23351 -42187) (-16206 -46311) (-31320 -44322) (-29185 -28103)) ((-9063 -33937) (-1918 -29813) (-9063 -42188) (-16207 -29812) (-23352 -33937) (-23352 -42188) (-16207 -46312) (-31321 -44323) (-29186 -28104))
CPD-602 5-amino-6-(5'-phosphoribosylamino)uracil AROMATIC-RINGS NIL (16 15 17 24 18 23)
ATOM-CHARGES ((8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((5868800 -3290600) (7290300 -4112600) (8726300 -1638700) (822000 -2532500) (3012500 -1300) (4808400 0) (822000 -888400) (0 -1710400) (2467900 -1708300) (5866200 -1640200) (1644100 -1710400) (3909100 -1929600) (6580700 -2879600) (6580700 -2048400) (7292600 -3290600) (8013600 -2048400) (3248700 -1451000) (3498100 -664600) (4324700 -664600) (4578700 -1451000) (7292600 -1628300) (8013600 -2879600) (822000 -1710400)) ((12078900 -1300400) (14499300 -5480500) (9732800 -5457100) (12090200 -6820400) (14471700 -2717700) (1363200 -4199900) (4996000 -2200) (7974200 0) (1363200 -1473400) (0 -2836600) (4092800 -2833000) (9728600 -2720100) (2726500 -2836600) (6482800 -3200100) (10913500 -4775500) (10913500 -3397000) (12094100 -5457100) (13289700 -3397000) (5387700 -2406400) (5801200 -1102200) (7172100 -1102200) (7593400 -2406400) (12094100 -2700300) (13289700 -4775500) (1363200 -2836600))
STRUCTURE-BONDS ((19 20 1) (18 19 1) (17 18 1) (16 22 1) (21 16 1) (22 15 1) (14 21 1) (15 13 1) (13 14 2) (12 20 1) (12 17 1) (11 23 1) (20 10 1 :UP) (10 14 1) (17 9 1 :UP) (9 11 1) (8 23 1) (7 23 1) (19 6 1 :DOWN) (18 5 1 :DOWN) (4 23 2) (3 16 2) (2 15 2) (1 13 1)) ((21 22 1) (20 21 1) (19 20 1) (18 24 :AROMATIC) (23 18 :AROMATIC) (24 17 :AROMATIC) (16 23 :AROMATIC) (17 15 :AROMATIC) (15 16 :AROMATIC) (14 22 1) (14 19 1) (13 25 1) (22 12 1 :UP) (12 16 1) (19 11 1 :UP) (11 13 1) (10 25 1) (9 25 1) (21 8 1 :DOWN) (20 7 1 :DOWN) (6 25 2) (5 18 2) (4 17 2) (3 15 1) (2 24 1) (1 23 1))
STRUCTURE-ATOMS (N O O O O O O O C N O O C C C C C C C C N N P) (H H N O O O O O O O C N O O C C C C C C C C N N P)
CPD-603 3-cyano-L-alanine ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((624 530) (624 449) (703 422) (703 341) (555 404) (770 470) (482 441) (409 479)) ((5707 4849) (5714 4112) (6433 3866) (6433 3117) (5076 3698) (7043 4301) (4408 4039) (3740 4380))
CPD-6082 3-aminopropanal ATOM-CHARGES (5 1) NIL
DISPLAY-COORDS-2D ((-2472 -1319) (-1758 -906) (-1044 -1319) (-330 -906) (-3187 -906)) ((-2473 -1319) (-1759 -906) (-1044 -1319) (-330 -906) (-3188 -906))
CPD-6122 1,5-diazabicyclononane ATOM-CHARGES (9 1) NIL
CPD-6123 1-(3-aminopropyl)-pyrrolinium ATOM-CHARGES ((9 1) (4 1)) ((9 1))
DISPLAY-COORDS-2D ((-319170 -44380) (-247720 -3130) (-176270 -44380) (-390610 -3130) (-25400 -25410) (-108190 79300) (-30830 107970) (20330 43260) (-104840 -3130)) ((-319180 -44380) (-247730 -3130) (-176280 -44380) (-390620 -3130) (-25400 -25410) (-108190 79300) (-30830 107970) (20330 43260) (-104840 -3130))
CPD-6124 1-pyrroline ATOM-CHARGES (5 1) NIL
DISPLAY-COORDS-2D ((-11987 -11231) (-9438 -3385) (-1187 -3385) (1362 -11231) (-5313 -16081)) ((-11987 -11231) (-9438 -3385) (-1187 -3385) (1362 -11231) (-5313 -16080))
CPD-63 syringin AROMATIC-RINGS NIL (3 2 7 14 9 1)
DISPLAY-COORDS-2D ((112930 -331870) (255810 -331870) (184360 -373120) (184360 -455620) (255810 -496870) (255810 -579360) (255810 -249360) (327260 -620610) (112930 -249360) (41480 -208110) (-29970 -249360) (327260 -208110) (398710 -249360) (184360 -208110) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184360 -125620) (41480 -125620) (184360 39380) (-101410 39380) (-172850 -84370) (41480 121880)) ((112930 -331880) (255820 -331880) (184370 -373130) (184370 -455630) (255820 -496880) (255820 -579380) (255820 -249370) (327270 -620630) (112930 -249370) (41480 -208120) (-29970 -249370) (327270 -208120) (398720 -249370) (184370 -208120) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184370 -125620) (41480 -125620) (184370 39380) (-101410 39380) (-172860 -84370) (41480 121880))
STRUCTURE-BONDS ((20 25 1) (19 20 1 :UP) (18 24 1 :DOWN) (17 26 1 :UP) (16 23 1 :DOWN) (17 16 1) (18 17 1) (19 18 1) (22 19 1) (22 15 1) (16 15 1) (21 15 1 :UP) (14 21 1) (12 13 1) (10 11 1) (9 10 1) (7 12 1) (6 8 1) (5 6 1) (4 5 2) (3 4 1) (7 2 1) (14 7 2) (9 14 1) (1 9 2) (2 3 2) (3 1 1)) ((20 25 1) (19 20 1 :UP) (18 24 1 :DOWN) (17 26 1 :UP) (16 23 1 :DOWN) (17 16 1) (18 17 1) (19 18 1) (22 19 1) (22 15 1) (16 15 1) (21 15 1 :UP) (14 21 1) (12 13 1) (10 11 1) (9 10 1) (7 12 1) (6 8 1) (5 6 1) (4 5 2) (3 4 1) (7 2 :AROMATIC) (14 7 :AROMATIC) (9 14 :AROMATIC) (1 9 :AROMATIC) (2 3 :AROMATIC) (3 1 :AROMATIC))
CPD-641 mevalonate-diphosphate ATOM-CHARGES ((16 -1) (15 -1) (12 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((5775 29793) (12920 25668) (12920 17417) (3341 20029) (5775 38043) (-1383 42143) (12935 42145) (19830 30174) (27188 26444) (34098 30951) (42304 30938) (42297 22688) (42267 39188) (58621 30938) (66872 30938) (58615 22688) (58584 39188) (50371 30938)) ((5250 27084) (11745 23334) (11745 15834) (3037 18208) (5250 34584) (-1257 38312) (11759 38313) (18027 27431) (24716 24040) (30998 28137) (38458 28125) (38452 20625) (38424 35625) (53292 28125) (60792 28125) (53286 20625) (53258 35625) (45792 28125))
STRUCTURE-BONDS ((14 17 2) (14 16 1) (14 15 1) (18 14 1) (11 13 2) (11 12 1) (11 18 1) (10 11 1) (9 10 1) (8 9 1) (2 8 1) (1 5 1) (5 7 2) (5 6 1) (2 4 1 :DOWN) (2 3 1 :UP) (1 2 1)) ((14 17 2) (14 16 1) (14 15 1) (18 14 1) (11 13 2) (11 12 1) (11 18 1) (10 11 1) (9 10 1) (8 9 1) (2 8 1) (1 5 1) (5 7 2) (5 6 1) (2 4 1 :DOWN) (2 3 1) (1 2 1))
CPD-6442 methylsalicylate AROMATIC-RINGS NIL (2 3 4 10 5 1)
DISPLAY-COORDS-2D ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19062) (-13707 -19062) (-20851 -14938) (582 -2563) (7727 -6688)) ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19063) (-13707 -19063) (-20852 -14938) (582 -2563) (7727 -6688))
STRUCTURE-BONDS ((10 11 1) (8 9 1) (6 7 2) (6 8 1) (5 6 1) (10 4 1) (4 3 2) (3 2 1) (2 1 2) (5 10 2) (1 5 1)) ((10 11 1) (8 9 1) (6 7 2) (6 8 1) (5 6 1) (10 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (5 10 :AROMATIC) (1 5 :AROMATIC))
CPD-649 sphinganine 1-phosphate ATOM-CHARGES ((24 -1) (23 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((42397 21267) (50647 21267) (42397 13017) (42397 29517) (34147 29472) (42397 37767) (49542 8891) (49542 41892) (56686 37767) (63831 41892) (70976 37767) (78121 41892) (85266 37767) (92411 41892) (99555 37767) (106700 41892) (113846 37767) (120990 41892) (128135 37767) (135280 41892) (142424 37767) (57751 8846) (66001 8846) (57728 596) (57734 17097)) ((38542 19333) (46042 19333) (38542 11833) (38542 26833) (31042 26792) (38542 34333) (45037 8083) (45037 38083) (51532 34333) (58027 38083) (64522 34333) (71018 38083) (77513 34333) (84008 38083) (90503 34333) (96998 38083) (103494 34333) (109989 38083) (116484 34333) (122979 38083) (129474 34333) (52500 8042) (60000 8042) (52479 542) (52484 15542))
CPD-659 L-arogenate ATOM-CHARGES ((14 -1) (6 -1) (5 1)) NIL
DISPLAY-COORDS-2D ((5969 1951) (6683 1539) (7397 1951) (8111 1539) (7397 2776) (8825 1951) (8111 715) (5258 2368) (5258 3201) (5973 3624) (6696 3201) (6696 2368) (5260 1535) (4367 2021) (5245 785) (5971 4448)) ((5429 1775) (6079 1400) (6728 1775) (7378 1400) (6728 2525) (8027 1775) (7378 650) (4783 2154) (4783 2912) (5433 3296) (6091 2912) (6091 2154) (4784 1396) (3972 1838) (4771 714) (5431 4046))
CPD-6641 2'-hydroxygenistein AROMATIC-RINGS NIL ((14 4 8 11 19 9) (12 16 3 21 2 17))
ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((-359 -1570) (-2492 -2803) (-1784 -1570) (2492 -1570) (348 -1977) (3200 -338) (348 -2803) (2492 -745) (1066 -1570) (-359 -745) (1774 -338) (-1066 -2803) (-1784 -745) (1774 -1977) (348 -338) (-1066 -1977) (-1784 -3210) (-359 -3210) (1066 -745) (-3210 -3210) (-2492 -1977)) ((-1119 -4891) (-7763 -8731) (-5559 -4891) (7763 -4891) (1085 -6160) (9967 -1052) (1085 -8731) (7763 -2321) (3322 -4891) (-1119 -2321) (5526 -1052) (-3322 -8731) (-5559 -2321) (5526 -6160) (1085 -1052) (-3322 -6160) (-5559 -10000) (-1119 -10000) (3322 -2321) (-10000 -10000) (-7763 -6160))
STRUCTURE-BONDS ((21 3 2) (19 11 2) (19 15 1) (18 7 1) (18 12 1) (17 2 2) (16 12 2) (16 1 1) (14 9 2) (12 17 1) (11 8 1) (9 19 1) (8 4 2) (8 6 1) (5 7 2) (5 9 1) (4 14 1) (3 16 1) (3 13 1) (2 21 1) (2 20 1) (1 5 1) (1 10 2)) ((21 3 :AROMATIC) (19 11 :AROMATIC) (19 15 1) (18 7 1) (18 12 1) (17 2 :AROMATIC) (16 12 :AROMATIC) (16 1 1) (14 9 :AROMATIC) (12 17 :AROMATIC) (11 8 :AROMATIC) (9 19 :AROMATIC) (8 4 :AROMATIC) (8 6 1) (5 7 2) (5 9 1) (4 14 :AROMATIC) (3 16 :AROMATIC) (3 13 1) (2 21 :AROMATIC) (2 20 1) (1 5 1) (1 10 2))
CPD-6645 2,3-dehydrokievitone AROMATIC-RINGS NIL ((6 18 12 17 8 1) (9 4 19 14 13 21))
ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((10682 10388) (-17900 18638) (-10831 -26742) (-10831 -1989) (-3609 -6116) (17755 6261) (-18492 -32340) (10682 18638) (-10831 6261) (-32340 -6116) (-10831 -18492) (24973 18638) (-25122 6261) (-25122 -1989) (-3609 10388) (-17900 -14366) (17755 22764) (24973 10388) (-17900 -6116) (3464 6261) (-17900 10388) (32191 22764) (4790 24530) (-3609 18638) (3464 -1989) (-2726 -32191)) ((3303 3212) (-5535 5763) (-3349 -8269) (-3349 -615) (-1116 -1891) (5490 1936) (-5718 -10000) (3303 5763) (-3349 1936) (-10000 -1891) (-3349 -5718) (7722 5763) (-7768 1936) (-7768 -615) (-1116 3212) (-5535 -4442) (5490 7039) (7722 3212) (-5535 -1891) (1071 1936) (-5535 3212) (9954 7039) (1481 7585) (-1116 5763) (1071 -615) (-843 -9954))
STRUCTURE-BONDS ((21 13 1) (21 2 1) (20 25 2) (20 1 1) (19 4 2) (19 16 1) (18 6 1) (17 12 1) (16 11 1) (15 20 1) (15 24 2) (14 19 1) (14 10 1) (13 14 2) (12 18 2) (12 22 1) (11 3 2) (9 21 2) (9 15 1) (8 17 2) (8 23 1) (6 1 2) (5 25 1) (5 4 1) (4 9 1) (3 7 1) (3 26 1) (1 8 1)) ((21 13 :AROMATIC) (21 2 1) (20 25 2) (20 1 1) (19 4 :AROMATIC) (19 16 1) (18 6 :AROMATIC) (17 12 :AROMATIC) (16 11 1) (15 20 1) (15 24 2) (14 19 :AROMATIC) (14 10 1) (13 14 :AROMATIC) (12 18 :AROMATIC) (12 22 1) (11 3 2) (9 21 :AROMATIC) (9 15 1) (8 17 :AROMATIC) (8 23 1) (6 1 :AROMATIC) (5 25 1) (5 4 1) (4 9 :AROMATIC) (3 7 1) (3 26 1) (1 8 :AROMATIC))
CPD-67 2-phosphoglycolate ATOM-CHARGES ((8 -1) (5 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((62699 -13750) (78074 -18013) (77975 -26080) (86643 -18164) (78218 -9902) (69824 -17913) (62742 -5500) (69921 -1437) (55604 -1361)) ((57000 -12500) (70977 -16376) (70887 -23709) (78767 -16513) (71108 -9002) (63477 -16285) (57039 -5000) (63565 -1306) (50550 -1237))
CPD-69 cyanate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((2144 -3912) (2858 -3499) (1429 -4324)) ((1950 -3558) (2600 -3183) (1300 -3933))
CPD-6972 o-succinylbenzoyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (48);Annot. on value COA-GROUP, CONNECTED-TO: (63); Annot. on value COA-GROUP, REPLACES-ATOM: (52);Annot. on value COA-GROUP, CONNECTED-TO: (67);
ATOM-CHARGES ((59 -1) (39 -1) (18 -1) (6 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((39776 -9132) (9870 -8690) (36830 -14730) (27401 3538) (-38598 -1618) (-4862 -8690) (44491 10904) (20478 14292) (-26812 6632) (32116 -5007) (9870 7810) (-13995 -440) (-21214 -5154) (27843 -25042) (26518 18122) (-26812 -1618) (39776 3832) (36093 -33734) (-4862 7810) (19593 -33734) (1915 -440) (26518 26372) (-32558 -13404) (32852 14587) (36830 -19739) (-26812 -9868) (17384 -440) (-38598 6632) (39335 17386) (27843 -33734) (9870 -440) (32852 7516) (-4862 -440) (20478 7221) (-32558 -5154) (24897 -440) (24897 -9132) (27843 -14730) (27843 -41984) (-44638 -5154) (-51783 -1029) (-58927 -5154) (-66072 -1029) (-66072 7221) (-73217 -5154) (-80362 -1029) (-87506 -5154) (-94651 -1029) (-101796 -13404) (-116086 -5154) (-123231 -1029) (-130375 -5154) (-137520 -1029) (-144665 -5154) (-144665 -13404) (-137520 -17529) (-130375 -13404) (-123231 -17529) (-116086 -13404) (-123231 -25779) (-123231 7221) (-108941 -1029) (-101796 -5154)) ((39776 -9132) (9870 -8690) (36830 -14730) (24897 -14141) (27401 3538) (-38598 -1618) (-4862 -8690) (44491 10904) (20478 14292) (-26812 6632) (32116 -5007) (9870 7810) (-13995 -440) (-21214 -5154) (27843 -25042) (26518 18122) (-26812 -1618) (39776 3832) (36830 -9721) (36093 -33734) (-4862 7810) (19593 -33734) (1915 -440) (26518 26372) (-32558 -13404) (27843 -9721) (32852 14587) (39776 -14141) (36830 -19739) (-26812 -9868) (17384 -440) (-38598 6632) (39335 17386) (27843 -33734) (9870 -440) (32852 7516) (-4862 -440) (20478 7221) (-32558 -5154) (24897 -440) (24897 -9132) (27843 -14730) (27843 -41984) (-44638 -5154) (-51783 -1029) (-58927 -5154) (-66072 -1029) (-66072 7221) (-73217 -5154) (-80362 -1029) (-87506 -5154) (-94651 -1029) (-101796 -13404) (-116086 -5154) (-123231 -1029) (-130375 -5154) (-137520 -1029) (-144665 -5154) (-144665 -13404) (-137520 -17529) (-130375 -13404) (-123231 -17529) (-116086 -13404) (-123231 -25779) (-123231 7221) (-108941 -1029) (-101796 -5154))
STRUCTURE-BONDS ((39 30 1) (38 14 1) (38 3 1) (37 10 1) (37 38 1) (36 37 1) (35 16 1) (34 4 2) (33 21 1) (17 32 1) (31 27 1) (30 14 1) (29 7 2) (24 29 1) (28 5 2) (27 36 1) (26 16 1) (25 3 1) (32 24 2) (23 35 1) (22 15 1) (21 31 1) (20 30 2) (19 33 2) (18 30 1) (16 13 1) (24 15 1) (15 8 2) (13 12 1) (40 5 1) (12 33 1) (11 31 2) (10 1 1) (9 16 1) (8 34 1) (7 17 1) (6 33 1) (5 35 1) (4 32 1) (2 31 1) (1 17 1) (1 3 1) (40 41 1) (41 42 1) (42 43 1) (43 44 2) (43 45 1) (45 46 1) (46 47 1) (47 48 1) (48 63 1) (63 49 2) (62 50 1) (50 51 1) (51 61 2) (51 52 1) (57 52 2) (53 52 1) (53 54 2) (54 55 1) (55 56 2) (56 57 1) (57 58 1) (58 60 2) (58 59 1) (62 63 1)) ((43 34 1) (42 15 1) (42 3 1) (41 11 1) (41 42 1) (40 41 1) (39 17 1) (38 5 :AROMATIC) (37 23 1) (18 36 :AROMATIC) (35 31 1) (34 15 1) (33 8 :AROMATIC) (27 33 :AROMATIC) (32 6 2) (31 40 1) (30 17 1) (29 3 1) (28 1 1) (36 27 :AROMATIC) (26 42 1) (25 39 1) (24 16 1) (23 35 1) (22 34 2) (21 37 2) (20 34 1) (19 3 1) (17 14 1) (27 16 :AROMATIC) (16 9 :AROMATIC) (14 13 1) (44 6 1) (13 37 1) (12 35 2) (11 1 1) (10 17 1) (9 38 :AROMATIC) (8 18 :AROMATIC) (7 37 1) (6 39 1) (5 36 :AROMATIC) (4 41 1) (2 35 1) (1 18 1) (1 3 1) (44 45 1) (45 46 1) (46 47 1) (47 48 2) (47 49 1) (49 50 1) (50 51 1) (51 52 1) (52 67 1) (67 53 2) (66 54 1) (54 55 1) (55 65 2) (55 56 1) (61 56 1) (57 56 2) (57 58 1) (58 59 2) (59 60 1) (60 61 2) (61 62 1) (62 64 2) (62 63 1) (66 67 1))
STRUCTURE-ATOMS (C O C N C O C N C O O O C O C C N O O O O N O C O C O O N P P C P C C C C C O N C C C O N C C S O C C C C C C C C C O O O C C) (C O C H N C O C N C O O O C O C C N H O O O O N O H C H O C O O N P P C P C C C C C O N C C C O N C C S O C C C C C C C C C O O O C C)
CPD-6981 rosmarinic acid AROMATIC-RINGS NIL ((15 14 22 24 16 13) (4 3 2 10 26 1))
ATOM-CHARGES (18 -1) NIL
DISPLAY-COORDS-2D ((-32812 -20437) (-32812 -3937) (-25667 -8062) (-25667 -16313) (-18522 -20437) (-11378 -16313) (-4234 -20437) (-4234 -28687) (2911 -16313) (-39956 -8062) (-47101 -3937) (17199 -16313) (24344 -20437) (31489 -32812) (24344 -28687) (31489 -16313) (12191 -28405) (19335 -32530) (6357 -34239) (10056 -20437) (38633 -28687) (45778 -32812) (38633 -20437) (45778 -16313) (-39956 -16313) (-47101 -20437)) ((-32813 -20438) (-32813 -3937) (-25668 -8062) (-25668 -16313) (-18523 -20438) (-11378 -16313) (-4234 -20438) (-4234 -28688) (2911 -16313) (-39957 -8062) (-47102 -3937) (17200 -16313) (24345 -20438) (31490 -32813) (24345 -28688) (31490 -16313) (12191 -28406) (19336 -32531) (6357 -34240) (10056 -20438) (4222 -26271) (38634 -28688) (45779 -32813) (38634 -20438) (45779 -16313) (-39957 -16313) (-47102 -20438))
STRUCTURE-BONDS ((25 26 1) (23 24 1) (21 22 1) (17 18 1) (17 19 2) (20 17 1) (23 21 2) (16 23 1) (21 14 1) (14 15 2) (13 16 2) (15 13 1) (12 13 1) (20 12 1) (10 11 1) (7 8 2) (20 9 1 :UP) (7 9 1) (6 7 1) (5 6 2) (4 5 1) (3 4 1) (2 3 2) (10 2 1) (25 10 2) (4 1 2) (1 25 1)) ((26 27 1) (24 25 1) (22 23 1) (20 21 1 :DOWN) (17 18 1) (17 19 2) (20 17 1) (24 22 :AROMATIC) (16 24 :AROMATIC) (22 14 :AROMATIC) (14 15 :AROMATIC) (13 16 :AROMATIC) (15 13 :AROMATIC) (12 13 1) (20 12 1) (10 11 1) (7 8 2) (9 20 1 :UP) (7 9 1) (6 7 1) (5 6 2) (4 5 1) (3 4 :AROMATIC) (2 3 :AROMATIC) (10 2 :AROMATIC) (26 10 :AROMATIC) (4 1 :AROMATIC) (1 26 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C O O C O C C C C C C O O C C O C O C O) (C C C C C C C O O C O C C C C C C O O C H C O C O C O)
CPD-6982 R(+)-3,4-dihydroxyphenyllactate AROMATIC-RINGS NIL (4 3 2 12 14 1)
ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((-3281 -2044) (-3281 -394) (-2567 -806) (-2567 -1631) (-1852 -2044) (-423 -2044) (-423 -2869) (402 -2044) (-1570 -897) (-1138 -1631) (-3996 -806) (-4710 -394) (-3996 -1631) (-4793 -1845)) ((-3281 -2044) (-3281 -394) (-2567 -806) (-2567 -1631) (-1852 -2044) (-423 -2044) (-423 -2869) (402 -2044) (-1570 -897) (-1138 -1631) (-554 -1048) (-3996 -806) (-4710 -394) (-3996 -1631) (-4793 -1845))
STRUCTURE-BONDS ((13 14 1) (11 12 1) (10 9 1 :DOWN) (6 8 1) (6 7 2) (10 6 1) (5 10 1) (4 5 1) (3 4 1) (2 3 2) (11 2 1) (13 11 2) (4 1 2) (1 13 1)) ((14 15 1) (12 13 1) (10 11 1 :UP) (10 9 1 :DOWN) (6 8 1) (6 7 2) (10 6 1) (5 10 1) (4 5 1) (3 4 :AROMATIC) (2 3 :AROMATIC) (12 2 :AROMATIC) (14 12 :AROMATIC) (4 1 :AROMATIC) (1 14 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C O O O C C O C O) (C C C C C C O O O C H C O C O)
CPD-6991 (2S)-pinocembrin AROMATIC-RINGS NIL ((16 15 19 18 17 14) (3 4 8 2 7 1))
ATOM-CHARGES (10 -1) NIL
STRUCTURE-BONDS ((18 19 2) (17 18 1) (19 15 1) (15 16 2) (14 17 2) (16 14 1) (13 14 1 :DOWN) (9 12 2) (8 11 1) (7 10 1) (5 13 1) (9 5 1) (6 13 1) (4 9 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((18 19 :AROMATIC) (17 18 :AROMATIC) (19 15 :AROMATIC) (15 16 :AROMATIC) (14 17 :AROMATIC) (16 14 :AROMATIC) (13 14 1 :DOWN) (9 12 2) (8 11 1) (7 10 1) (5 13 1) (9 5 1) (6 13 1) (4 9 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-6992 (2R,3R)-pinobanksin AROMATIC-RINGS NIL ((15 14 18 17 16 13) (3 4 7 2 6 1))
ATOM-CHARGES (9 -1) NIL
STRUCTURE-BONDS ((19 20 1 :UP) (17 18 2) (16 17 1) (18 14 1) (14 15 2) (13 16 2) (15 13 1) (12 13 1 :DOWN) (8 11 2) (7 10 1) (6 9 1) (19 12 1) (8 19 1) (5 12 1) (4 8 1) (4 3 1) (5 3 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((19 20 1 :UP) (17 18 :AROMATIC) (16 17 :AROMATIC) (18 14 :AROMATIC) (14 15 :AROMATIC) (13 16 :AROMATIC) (15 13 :AROMATIC) (12 13 1 :DOWN) (8 11 2) (7 10 1) (6 9 1) (19 12 1) (8 19 1) (5 12 1) (4 8 1) (4 3 :AROMATIC) (5 3 1) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
CPD-6993 pinocembrin chalcone AROMATIC-RINGS NIL ((15 14 18 17 16 13) (3 4 7 2 6 1))
STRUCTURE-BONDS ((17 18 2) (16 17 1) (18 14 1) (14 15 2) (13 16 2) (15 13 1) (12 13 1) (8 11 2) (7 10 1) (6 9 1) (19 12 2) (8 19 1) (4 8 1) (4 3 1) (5 3 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((17 18 :AROMATIC) (16 17 :AROMATIC) (18 14 :AROMATIC) (14 15 :AROMATIC) (13 16 :AROMATIC) (15 13 :AROMATIC) (12 13 1) (8 11 2) (7 10 1) (6 9 1) (19 12 2) (8 19 1) (4 8 1) (4 3 :AROMATIC) (5 3 1) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
CPD-7002 dihydrogeranylgeranyl-PP ATOM-CHARGES ((25 -1) (22 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((12078300 -749200) (11363800 -1161600) (11363700 -1986600) (10649200 -749000) (9934700 -1161500) (9220300 -748900) (8505700 -1161300) (7791300 -748700) (7076800 -1161100) (8505600 -1986200) (6362400 -748500) (5647800 -1161000) (5647700 -1985900) (4933400 -748400) (4218900 -1160800) (3504300 -748200) (2789800 -1160700) (2789800 -1985600) (-161500 -1589300) (646500 -747800) (-163800 154000) (-1847200 -1678100) (-1002300 -812500) (-1837600 2000) (-2683500 -864600) (1360900 -1160400) (-178300 -764600) (-1827300 -823000) (2075400 -748100)) ((12078100 -749200) (11363600 -1161600) (11363500 -1986600) (10649100 -749000) (9934600 -1161500) (9220200 -748900) (8505600 -1161300) (7791200 -748700) (7076700 -1161100) (8505500 -1986200) (6362300 -748500) (5647700 -1161000) (5647600 -1985900) (4933300 -748400) (4218800 -1160800) (3504300 -748200) (2789800 -1160700) (2789800 -1985600) (-161500 -1589300) (646500 -747800) (-163800 154000) (-1847200 -1678100) (-1002300 -812500) (-1837600 2000) (-2683500 -864600) (1360900 -1160400) (-178300 -764600) (-1827300 -823000) (2075400 -748100))
CPD-7003 tetrahydrogeranylgeranyl-PP ATOM-CHARGES ((25 -1) (22 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((12078300 -749200) (11363800 -1161600) (11363700 -1986600) (10649200 -749000) (9934700 -1161500) (9220300 -748900) (8505700 -1161300) (7791300 -748700) (7076800 -1161100) (8505600 -1986200) (6362400 -748500) (5647800 -1161000) (5647700 -1985900) (4933400 -748400) (4218900 -1160800) (3504300 -748200) (2789800 -1160700) (2789800 -1985600) (-161500 -1589300) (646500 -747800) (-163800 154000) (-1847200 -1678100) (-1002300 -812500) (-1837600 2000) (-2683500 -864600) (1360900 -1160400) (-178300 -764600) (-1827300 -823000) (2075400 -748100)) ((12078100 -749200) (11363600 -1161600) (11363500 -1986600) (10649100 -749000) (9934600 -1161500) (9220200 -748900) (8505600 -1161300) (7791200 -748700) (7076700 -1161100) (8505500 -1986200) (6362300 -748500) (5647700 -1161000) (5647600 -1985900) (4933300 -748400) (4218800 -1160800) (3504300 -748200) (2789800 -1160700) (2789800 -1985600) (-161500 -1589300) (646500 -747800) (-163800 154000) (-1847200 -1678100) (-1002300 -812500) (-1837600 2000) (-2683500 -864600) (1360900 -1160400) (-178300 -764600) (-1827300 -823000) (2075400 -748100))
CPD-7035 2-phenylethanol AROMATIC-RINGS NIL (5 4 2 3 6 1)
DISPLAY-COORDS-2D ((-13959 -3742) (-5709 -18113) (-13959 -18113) (-1612 -11173) (-5709 -3742) (-18113 -11337) (4464 -14881) (18156 -16183) (11201 -10490)) ((-14240 -3817) (-5824 -18477) (-14240 -18477) (-1644 -11398) (-5824 -3817) (-18477 -11565) (4554 -15180) (18521 -16509) (11426 -10701))
STRUCTURE-BONDS ((8 9 1) (7 9 1) (1 6 2) (6 3 1) (4 5 2) (4 7 1) (3 2 2) (2 4 1) (5 1 1)) ((8 9 1) (7 9 1) (1 6 :AROMATIC) (6 3 :AROMATIC) (4 5 :AROMATIC) (4 7 1) (3 2 :AROMATIC) (2 4 :AROMATIC) (5 1 :AROMATIC))
CPD-7064 primary fluorescent chlorophyll catabolite AROMATIC-RINGS NIL ((24 35 34 25 13) (2 3 4 21 1))
ATOM-CHARGES ((37 -1) (33 -1)) NIL
DISPLAY-COORDS-2D ((26862 -68384) (33133 -73746) (40170 -69438) (38247 -61415) (43608 -55144) (47789 -72599) (48862 -80777) (32483 -81969) (5998 -53773) (-1644 -50667) (6955 -40460) (-1053 -42438) (43493 -46894) (10061 -32815) (-8650 -55027) (-15926 -51138) (17156 -29482) (30030 -25950) (25495 -19058) (17539 -21240) (30024 -60764) (11314 -47464) (24877 -32392) (37483 -41241) (50726 -42926) (57545 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-7362 -37123) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (46513 -14310) (54683 -2586) (60086 -26056) (53983 -10807) (39745 -9593) (18839 -70305) (7978 -61783) (17217 -78394)) ((26861 -68382) (33132 -73744) (40169 -69436) (38246 -61413) (43607 -55142) (47788 -72597) (48861 -80776) (32482 -81968) (5998 -53772) (-1644 -50666) (6955 -40459) (-1053 -42437) (43492 -46893) (10061 -32814) (-8650 -55025) (-15926 -51137) (17156 -29481) (30029 -25949) (25494 -19057) (17539 -21239) (30023 -60762) (11314 -47463) (24876 -32391) (37482 -41240) (50725 -42925) (57543 -47569) (11097 -16086) (28406 -11336) (22550 -5894) (22810 1186) (15688 5348) (-7362 -37122) (29977 5274) (48843 -35530) (40623 -34829) (38749 -26795) (45812 -22530) (52050 -27928) (46512 -14310) (54682 -2586) (60084 -26055) (53982 -10807) (39744 -9593) (18838 -70303) (12897 -64580) (7978 -61781) (17217 -78393))
STRUCTURE-BONDS ((9 45 2) (44 46 2) (1 44 1) (36 35 1) (34 35 2) (42 40 1) (39 43 2) (39 42 1) (37 39 1) (38 41 2) (37 38 1) (36 37 1) (34 38 1) (12 32 1) (30 31 2) (30 33 1) (29 30 1) (28 29 1) (19 28 1 :UP) (20 27 1 :DOWN) (25 26 1) (18 36 2) (20 19 1) (18 19 1) (23 18 1) (17 20 1) (17 23 2) (15 16 2) (10 15 1) (14 17 1) (11 14 1) (25 34 1) (35 24 1) (13 25 2) (24 13 1) (11 12 1) (22 11 1) (10 12 2) (9 22 1) (10 9 1) (2 8 1) (6 7 1) (3 6 1) (5 13 1) (4 5 1) (21 4 1) (4 3 2) (3 2 1) (1 21 1) (2 1 2)) ((9 46 2) (44 45 1) (44 47 2) (1 44 1) (36 35 1) (34 35 :AROMATIC) (42 40 1) (39 43 2) (39 42 1) (37 39 1) (38 41 2) (37 38 1) (36 37 1) (34 38 1) (12 32 1) (30 31 2) (30 33 1) (29 30 1) (28 29 1) (19 28 1 :UP) (20 27 1 :DOWN) (25 26 1) (18 36 2) (20 19 1) (18 19 1) (23 18 1) (17 20 1) (17 23 2) (15 16 2) (10 15 1) (14 17 1) (11 14 1) (25 34 :AROMATIC) (35 24 :AROMATIC) (13 25 :AROMATIC) (24 13 :AROMATIC) (11 12 1) (22 11 1) (10 12 2) (9 22 1) (10 9 1) (2 8 1) (6 7 1) (3 6 1) (5 13 1) (4 5 1) (21 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 21 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C O C C C C C C C O O O C O O) (C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C O C C C C C C C O O O C H O O)
CPD-7100 (2S)-2-isopropyl-3-oxosuccinate ATOM-CHARGES ((7 -1) (4 -1)) NIL
CPD-7117 delphinidin-3-O-β-D-glucoside ATOM-CHARGES ((11 -1) (6 1)) ((6 1))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 12 2) (5 9 2) (9 12 1) (7 10 1) (8 11 1) (9 18 1) (12 13 1) (14 13 2) (13 15 1) (30 14 1) (16 30 2) (15 31 2) (31 16 1) (16 17 1) (18 19 1 :DOWN) (19 24 1) (19 20 1) (24 23 1) (23 22 1) (22 21 1) (21 20 1) (20 26 1 :DOWN) (21 27 1 :UP) (22 28 1 :DOWN) (23 25 1 :UP) (25 29 1) (30 32 1) (31 33 1)) ((31 33 1) (30 32 1) (25 29 1) (23 25 1 :UP) (22 28 1 :DOWN) (21 27 1 :UP) (20 26 1 :DOWN) (21 20 1) (22 21 1) (23 22 1) (24 23 1) (19 20 1) (19 24 1) (18 19 1 :DOWN) (16 17 1) (31 16 :AROMATIC) (15 31 :AROMATIC) (16 30 :AROMATIC) (30 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7137 pelargonidin-3,5-diglucoside AROMATIC-RINGS NIL ((13 28 15 42 14 12) (3 4 8 2 7 1))
STRUCTURE-BONDS ((37 41 1) (36 37 1 :UP) (35 40 1 :DOWN) (34 39 1 :UP) (33 38 1 :DOWN) (34 33 1) (35 34 1) (36 35 1) (32 36 1) (32 31 1) (33 31 1) (30 31 1 :DOWN) (29 17 1 :DOWN) (23 27 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (42 15 2) (14 42 1) (15 28 1) (28 13 2) (12 14 2) (13 12 1) (11 12 1) (9 29 1) (8 30 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((37 41 1) (36 37 1 :UP) (35 40 1 :DOWN) (34 39 1 :UP) (33 38 1 :DOWN) (34 33 1) (35 34 1) (36 35 1) (32 36 1) (32 31 1) (33 31 1) (30 31 1 :DOWN) (29 17 1 :DOWN) (23 27 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (42 15 :AROMATIC) (14 42 :AROMATIC) (15 28 :AROMATIC) (28 13 :AROMATIC) (12 14 :AROMATIC) (13 12 :AROMATIC) (11 12 1) (9 29 1) (8 30 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7149 pelargonidin-3-O-(6-O-malonyl-β-D-glucoside) AROMATIC-RINGS NIL ((13 27 15 30 14 12) (3 4 8 2 7 1))
STRUCTURE-BONDS ((35 36 1) (35 37 2) (34 35 1) (32 33 2) (32 34 1) (31 32 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 2) (14 30 1) (15 27 1) (27 13 2) (12 14 2) (13 12 1) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((35 36 1) (35 37 2) (34 35 1) (32 33 2) (32 34 1) (31 32 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 :AROMATIC) (14 30 :AROMATIC) (15 27 :AROMATIC) (27 13 :AROMATIC) (12 14 :AROMATIC) (13 12 :AROMATIC) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7158 3-demethylubiquinol-9 ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((177497 -9824) (170305 -5782) (184593 -5617) (163208 -9990) (191785 -9660) (184498 2632) (156016 -5947) (163303 -18239) (191880 -17909) (198882 -5453) (177306 6674) (191595 6839) (148920 -10155) (206074 -9495) (198786 2797) (191500 15088) (141728 -6112) (205883 7004) (134631 -10319) (205788 15254) (127439 -6277) (134727 -18569) (120343 -10484) (113151 -6442) (106054 -10649) (98863 -6607) (106149 -18899) (91766 -10814) (84575 -6772) (77478 -10979) (70286 -6937) (77573 -19228) (63190 -11144) (55998 -7102) (48902 -11309) (41709 -7266) (48997 -19558) (34613 -11474) (27421 -7431) (20324 -11639) (13133 -7597) (20419 -19888) (6036 -11804) (-1156 -7761) (-8253 -11968) (-15445 -7926) (-8157 -20218) (-22541 -12133) (-29733 -8091) (-36829 -12298) (-44022 -8256) (-36734 -20548) (-51118 -12463) (-58310 -8421) (-65407 -12628) (-72598 -8586) (-65312 -20877)) ((-140690 -76940) (-68770 -117360) (-211650 -119010) (2200 -75280) (-283570 -78580) (-210700 -201500) (74120 -115710) (1250 7210) (-284520 3910) (-354540 -120650) (-138780 -241920) (-281670 -243570) (145080 -73630) (-426460 -80230) (-353580 -203150) (-280720 -326060) (217000 -114060) (-424550 -245220) (287970 -71990) (-423600 -327720) (359890 -112410) (287010 10510) (430850 -70340) (502770 -110760) (573740 -68690) (645650 -109110) (572790 13810) (716620 -67040) (788540 -107460) (859510 -65390) (931430 -105810) (858560 17100) (1002390 -63740) (1074310 -104160) (1145270 -62090) (1217200 -102520) (1144320 20400) (1288160 -60440) (1360080 -100870) (1431050 -58790) (1502960 -99210) (1430100 23700) (1573930 -57140) (1645850 -97570) (1716820 -55500) (1788740 -95920) (1715860 27000) (1859700 -53850) (1931620 -94270) (2002580 -52200) (2074510 -92620) (2001630 30300) (2145470 -50550) (2217390 -90970) (2288360 -48900) (2360270 -89320) (2287410 33590))
CPD-7227 2'-deoxymugineic acid ATOM-CHARGES ((19 -1) (18 -1) (17 -1) (16 1) (8 1)) NIL
CPD-7228 3''-deamino-3''-oxonicotianamine ATOM-CHARGES ((20 -1) (13 -1) (7 -1) (6 1) (1 1)) NIL
DISPLAY-COORDS-2D ((1522 1275) (1594 1233) (1666 1275) (1737 1233) (1809 1275) (1737 1151) (1880 1234) (1809 1358) (1809 1109) (1880 1150) (1951 1110) (2021 1150) (2091 1110) (2021 1233) (1951 1027) (1440 1275) (1522 1358) (1440 1358) (1381 1216) (1301 1238) (1402 1137)) ((2583 2164) (2705 2093) (2827 2164) (2948 2093) (3070 2164) (2948 1953) (3190 2094) (3070 2304) (3070 1882) (3191 1952) (3310 1883) (3429 1952) (3549 1883) (3429 2093) (3310 1742) (2443 2164) (2583 2304) (2443 2304) (2343 2064) (2208 2100) (2380 1929))
CPD-7383 pelargonidin 3-O-β-D-caffeoylglucoside AROMATIC-RINGS NIL ((36 39 38 35 37 34) (13 27 15 30 14 12) (3 4 8 2 7 1))
STRUCTURE-BONDS ((40 41 2) (39 42 1) (38 43 1) (39 36 2) (38 39 1) (37 35 1) (35 38 2) (34 37 2) (36 34 1) (33 34 1) (32 33 2) (40 32 1) (31 40 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 2) (14 30 1) (15 27 1) (27 13 2) (12 14 2) (13 12 1) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((40 41 2) (39 42 1) (38 43 1) (39 36 :AROMATIC) (38 39 :AROMATIC) (37 35 :AROMATIC) (35 38 :AROMATIC) (34 37 :AROMATIC) (36 34 :AROMATIC) (33 34 1) (32 33 2) (40 32 1) (31 40 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 :AROMATIC) (14 30 :AROMATIC) (15 27 :AROMATIC) (27 13 :AROMATIC) (12 14 :AROMATIC) (13 12 :AROMATIC) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7384 pelargonidin 3-O-β-D-p-coumaroylglucoside AROMATIC-RINGS NIL ((36 39 38 35 37 34) (13 27 15 30 14 12) (3 4 8 2 7 1))
STRUCTURE-BONDS ((40 41 2) (38 42 1) (39 36 2) (38 39 1) (37 35 1) (35 38 2) (34 37 2) (36 34 1) (33 34 1) (32 33 2) (40 32 1) (31 40 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 2) (14 30 1) (15 27 1) (27 13 2) (12 14 2) (13 12 1) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((40 41 2) (38 42 1) (39 36 :AROMATIC) (38 39 :AROMATIC) (37 35 :AROMATIC) (35 38 :AROMATIC) (34 37 :AROMATIC) (36 34 :AROMATIC) (33 34 1) (32 33 2) (40 32 1) (31 40 1) (28 17 1 :DOWN) (23 31 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (15 16 1) (30 15 :AROMATIC) (14 30 :AROMATIC) (15 27 :AROMATIC) (27 13 :AROMATIC) (12 14 :AROMATIC) (13 12 :AROMATIC) (11 12 1) (9 28 1) (8 29 1) (7 10 1) (9 11 1) (5 9 2) (6 11 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7862 delphinidin 3-O-(6''-O-malonyl)-β-glucoside ATOM-CHARGES ((38 -1) (11 -1) (6 1)) ((6 1))
DISPLAY-COORDS-2D ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (8536 -40125) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-12898 30000) (-28293 25875) (-28293 42375) (-35437 38250) (-28293 50625)) ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (8536 -40125) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-21148 46500) (-12898 30000) (-26981 24166) (-25273 53645) (-15314 52334))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 12 2) (5 9 2) (9 12 1) (7 10 1) (8 11 1) (9 18 1) (12 13 1) (14 13 2) (13 15 1) (27 14 1) (16 27 2) (15 28 2) (28 16 1) (16 17 1) (18 19 1 :DOWN) (19 23 1) (19 20 1) (23 31 1) (31 22 1) (22 21 1) (21 20 1) (20 24 1 :DOWN) (21 25 1 :UP) (22 26 1 :DOWN) (27 29 1) (28 30 1) (31 32 1 :UP) (32 35 1) (35 33 1) (37 34 1) (34 33 1) (36 33 2) (37 38 1) (37 39 2)) ((35 39 1) (35 38 2) (34 35 1) (33 37 2) (33 34 1) (36 33 1) (32 36 1) (31 32 1 :UP) (28 30 1) (27 29 1) (22 26 1 :DOWN) (21 25 1 :UP) (20 24 1 :DOWN) (21 20 1) (22 21 1) (31 22 1) (23 31 1) (19 20 1) (19 23 1) (18 19 1 :DOWN) (16 17 1) (28 16 :AROMATIC) (15 28 :AROMATIC) (16 27 :AROMATIC) (27 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
STRUCTURE-ATOMS (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O O C C C C O O C O O) (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O O C C C C C O O O O)
CPD-7864 ternatin C5 ATOM-CHARGES ((59 -1) (11 -1) (6 1)) ((6 1))
DISPLAY-COORDS-2D ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-12898 30000) (32575 -9215) (39861 -13086) (46856 -8712) (46565 -467) (32285 -970) (40151 -21331) (54141 -12583) (53560 3908) (39280 3404) (38989 11649) (45984 16023) (8536 -40125) (1391 -44250) (-5799 -40205) (-12897 -44410) (-12805 -52660) (1484 -52499) (-5892 -31956) (-20088 -40366) (-19902 -56865) (-5614 -56704) (-5522 -64953) (-12620 -69158) (-28293 25875) (-35437 38250) (-28293 42375) (-28293 50625)) ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-21148 46500) (-12898 30000) (-26981 24166) (-25273 53645) (-15314 52334) (32575 -9215) (39861 -13086) (46856 -8712) (46565 -467) (32285 -970) (40151 -21331) (54141 -12583) (53560 3908) (39280 3404) (38989 11649) (45984 16023) (8536 -40125) (1391 -44250) (-5799 -40205) (-12897 -44410) (-12805 -52660) (1484 -52499) (-5892 -31956) (-20088 -40366) (-19902 -56865) (-5614 -56704) (-5522 -64953) (-12620 -69158))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 12 2) (5 9 2) (9 12 1) (7 10 1) (8 11 1) (9 18 1) (12 13 1) (14 13 2) (13 15 1) (27 14 1) (16 27 2) (15 28 2) (28 16 1) (16 17 1) (18 19 1 :DOWN) (19 23 1) (19 20 1) (23 30 1) (30 22 1) (22 21 1) (21 20 1) (20 24 1 :DOWN) (21 25 1 :UP) (22 26 1 :DOWN) (27 46 1) (28 29 1) (30 31 1 :UP) (31 34 1) (34 32 1) (35 39 1) (35 36 1) (37 36 1) (36 40 1 :DOWN) (38 37 1) (37 41 1 :UP) (43 38 1) (38 42 1 :DOWN) (39 43 1) (43 44 1 :UP) (44 45 1) (29 35 1 :DOWN) (46 47 1 :DOWN) (47 51 1) (47 48 1) (49 48 1) (48 52 1 :DOWN) (50 49 1) (49 53 1 :UP) (55 50 1) (50 54 1 :DOWN) (51 55 1) (55 56 1 :UP) (56 57 1) (58 32 2) (33 32 1) (60 33 1) (59 60 1) (60 61 2)) ((60 61 1) (59 60 1 :UP) (55 59 1) (54 58 1 :DOWN) (59 54 1) (53 57 1 :UP) (54 53 1) (52 56 1 :DOWN) (53 52 1) (51 52 1) (51 55 1) (50 51 1 :DOWN) (29 39 1 :DOWN) (48 49 1) (47 48 1 :UP) (43 47 1) (42 46 1 :DOWN) (47 42 1) (41 45 1 :UP) (42 41 1) (40 44 1 :DOWN) (41 40 1) (39 40 1) (39 43 1) (34 38 1) (34 37 2) (33 34 1) (32 36 2) (32 33 1) (35 32 1) (31 35 1) (30 31 1 :UP) (28 29 1) (27 50 1) (22 26 1 :DOWN) (21 25 1 :UP) (20 24 1 :DOWN) (21 20 1) (22 21 1) (30 22 1) (23 30 1) (19 20 1) (19 23 1) (18 19 1 :DOWN) (16 17 1) (28 16 :AROMATIC) (15 28 :AROMATIC) (16 27 :AROMATIC) (27 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
STRUCTURE-ATOMS (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O C C C C O C C C C O O O O C C O O C C C C O O O O C C O O O C O) (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O C C C C C O O O O C C C C O O O O C C O O C C C C O O O O C C O)
CPD-7870 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside ATOM-CHARGES ((50 -1) (11 -1) (6 1)) ((6 1))
DISPLAY-COORDS-2D ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-12898 30000) (8536 -40125) (-6501 -58259) (-13646 -54134) (-13646 -45884) (-6501 -41759) (643 -45884) (643 -54134) (-6501 -33509) (-20791 -58259) (-6501 -66509) (-668 -72343) (-19479 -40050) (-28293 25875) (-35437 38250) (-28293 42375) (-28293 50625)) ((-27187 -19500) (-34332 -7125) (-20043 -15375) (-20043 -7125) (-12898 -3000) (-12898 -19500) (-34332 -15375) (-27187 -3000) (-5754 -7125) (-41477 -19500) (-27187 5250) (-5754 -15375) (1391 -19500) (1391 -27750) (8536 -15375) (15680 -27750) (22825 -31875) (1391 -3000) (1391 5250) (8536 9375) (8536 17625) (1391 21750) (-5753 9375) (15681 5250) (15681 21750) (1391 30000) (8536 -31875) (15680 -19500) (22825 -15375) (-5753 17625) (-12898 21750) (-21148 30000) (-21148 38250) (-21148 46500) (-12898 30000) (-26981 24166) (-25273 53645) (-15314 52334) (15681 -44250) (15528 -52499) (22596 -56755) (29815 -52762) (22901 -40258) (8308 -56491) (22443 -65003) (36883 -57018) (29968 -44514) (37187 -40522) (44254 -44778) (8536 -40125))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 12 2) (5 9 2) (9 12 1) (7 10 1) (8 11 1) (9 18 1) (12 13 1) (14 13 2) (13 15 1) (27 14 1) (16 27 2) (15 28 2) (28 16 1) (16 17 1) (18 19 1 :DOWN) (19 23 1) (19 20 1) (23 30 1) (30 22 1) (22 21 1) (21 20 1) (20 24 1 :DOWN) (21 25 1 :UP) (22 26 1 :DOWN) (27 35 1) (28 29 1) (30 31 1 :UP) (31 34 1) (34 32 1) (36 37 1) (37 38 1) (38 39 1) (39 40 1) (40 41 1) (36 41 1) (40 35 1 :UP) (42 39 1 :DOWN) (43 37 1 :DOWN) (36 44 1 :UP) (44 45 1) (38 46 1 :UP) (47 32 2) (33 32 1) (49 33 1) (48 49 1) (49 50 2)) ((50 39 1 :DOWN) (48 49 1) (47 48 1 :UP) (43 47 1) (42 46 1 :DOWN) (47 42 1) (41 45 1 :UP) (42 41 1) (40 44 1 :DOWN) (41 40 1) (39 40 1) (39 43 1) (34 38 1) (34 37 2) (33 34 1) (32 36 2) (32 33 1) (35 32 1) (31 35 1) (30 31 1 :UP) (28 29 1) (27 50 1) (22 26 1 :DOWN) (21 25 1 :UP) (20 24 1 :DOWN) (21 20 1) (22 21 1) (30 22 1) (23 30 1) (19 20 1) (19 23 1) (18 19 1 :DOWN) (16 17 1) (28 16 :AROMATIC) (15 28 :AROMATIC) (16 27 :AROMATIC) (27 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
STRUCTURE-ATOMS (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O C C C C O O C C C C C O O O C O O O O C O) (C C C C C O C C C O O C C C C C O O C C C C O O O O C C O C C C C C O O O O C C C C O O O O C C O O)
CPD-79 sinapaldehyde glucoside AROMATIC-RINGS NIL (3 2 7 14 9 1)
DISPLAY-COORDS-2D ((112930 -331870) (255810 -331870) (184360 -373120) (184360 -455620) (255810 -496870) (255810 -579360) (255810 -249360) (327260 -620610) (112930 -249360) (41480 -208110) (-29970 -249360) (327260 -208110) (398710 -249360) (184360 -208110) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184360 -125620) (41480 -125620) (184360 39380) (-101410 39380) (-172850 -84370) (41480 121880)) ((112930 -331880) (255820 -331880) (184370 -373130) (184370 -455630) (255820 -496880) (255820 -579380) (255820 -249370) (327270 -620630) (112930 -249370) (41480 -208120) (-29970 -249370) (327270 -208120) (398720 -249370) (184370 -208120) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184370 -125620) (41480 -125620) (184370 39380) (-101410 39380) (-172860 -84370) (41480 121880))
STRUCTURE-BONDS ((20 25 1) (19 20 1 :UP) (18 24 1 :DOWN) (17 26 1 :UP) (16 23 1 :DOWN) (17 16 1) (18 17 1) (19 18 1) (22 19 1) (22 15 1) (16 15 1) (21 15 1 :UP) (14 21 1) (12 13 1) (10 11 1) (9 10 1) (7 12 1) (6 8 2) (5 6 1) (4 5 2) (3 4 1) (7 2 1) (14 7 2) (9 14 1) (1 9 2) (2 3 2) (3 1 1)) ((20 25 1) (19 20 1 :UP) (18 24 1 :DOWN) (17 26 1 :UP) (16 23 1 :DOWN) (17 16 1) (18 17 1) (19 18 1) (22 19 1) (22 15 1) (16 15 1) (21 15 1 :UP) (14 21 1) (12 13 1) (10 11 1) (9 10 1) (7 12 1) (6 8 2) (5 6 1) (4 5 2) (3 4 1) (7 2 :AROMATIC) (14 7 :AROMATIC) (9 14 :AROMATIC) (1 9 :AROMATIC) (2 3 :AROMATIC) (3 1 :AROMATIC))
CPD-7993 N-methylaminobutanal ATOM-CHARGES (1 1) NIL
DISPLAY-COORDS-2D ((3794 -5435) (4765 -4899) (5480 -5311) (6193 -4899) (6908 -5311) (3080 -5023) (7622 -4899)) ((3795 -5436) (4766 -4900) (5481 -5312) (6195 -4900) (6910 -5312) (3081 -5024) (7624 -4900))
CPD-81 coniferaldehyde glucoside AROMATIC-RINGS NIL (3 2 7 12 9 1)
DISPLAY-COORDS-2D ((112930 -331870) (255810 -331870) (184360 -373120) (184360 -455620) (255810 -496870) (255810 -579360) (255810 -249360) (327260 -620610) (112930 -249360) (327260 -208110) (398710 -249360) (184360 -208110) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184360 -125620) (41480 -125620) (184360 39380) (-101410 39380) (-172850 -84370) (41480 121880)) ((112930 -331880) (255820 -331880) (184370 -373130) (184370 -455630) (255820 -496880) (255820 -579380) (255820 -249370) (327270 -620630) (112930 -249370) (327270 -208120) (398720 -249370) (184370 -208120) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184370 -125620) (41480 -125620) (184370 39380) (-101410 39380) (-172860 -84370) (41480 121880))
STRUCTURE-BONDS ((18 23 1) (17 18 1 :UP) (16 22 1 :DOWN) (15 24 1 :UP) (14 21 1 :DOWN) (15 14 1) (16 15 1) (17 16 1) (20 17 1) (20 13 1) (14 13 1) (19 13 1 :UP) (12 19 1) (10 11 1) (7 10 1) (6 8 2) (5 6 1) (4 5 2) (3 4 1) (7 2 1) (12 7 2) (9 12 1) (1 9 2) (2 3 2) (3 1 1)) ((18 23 1) (17 18 1 :UP) (16 22 1 :DOWN) (15 24 1 :UP) (14 21 1 :DOWN) (15 14 1) (16 15 1) (17 16 1) (20 17 1) (20 13 1) (14 13 1) (19 13 1 :UP) (12 19 1) (10 11 1) (7 10 1) (6 8 2) (5 6 1) (4 5 2) (3 4 1) (7 2 :AROMATIC) (12 7 :AROMATIC) (9 12 :AROMATIC) (1 9 :AROMATIC) (2 3 :AROMATIC) (3 1 :AROMATIC))
CPD-82 dihydroconiferyl alcohol glucoside AROMATIC-RINGS NIL (3 2 6 10 7 1)
DISPLAY-COORDS-2D ((112930 -331870) (255810 -331870) (184360 -373120) (184360 -455620) (255810 -496860) (255810 -249360) (112930 -249360) (327260 -208110) (398710 -249360) (184360 -208110) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184360 -125620) (41480 -125620) (184360 39380) (-101410 39380) (-172850 -84370) (255810 -579360) (336020 -622070) (41480 121880)) ((112930 -331880) (255820 -331880) (184370 -373130) (184370 -455630) (255820 -496880) (255820 -249370) (112930 -249370) (327270 -208120) (398720 -249370) (184370 -208120) (112930 -84370) (112930 -1870) (41480 39380) (-29970 -1870) (-29970 -84370) (-101410 -125620) (184370 -125620) (41480 -125620) (184370 39380) (-101410 39380) (-172860 -84370) (255820 -579380) (336030 -622090) (41480 121880))
STRUCTURE-BONDS ((22 23 1) (16 21 1) (15 16 1 :UP) (14 20 1 :DOWN) (13 24 1 :UP) (12 19 1 :DOWN) (13 12 1) (14 13 1) (15 14 1) (18 15 1) (18 11 1) (12 11 1) (17 11 1 :UP) (10 17 1) (8 9 1) (6 8 1) (5 22 1) (4 5 1) (3 4 1) (6 2 1) (10 6 2) (7 10 1) (1 7 2) (2 3 2) (3 1 1)) ((22 23 1) (16 21 1) (15 16 1 :UP) (14 20 1 :DOWN) (13 24 1 :UP) (12 19 1 :DOWN) (13 12 1) (14 13 1) (15 14 1) (18 15 1) (18 11 1) (12 11 1) (17 11 1 :UP) (10 17 1) (8 9 1) (6 8 1) (5 22 1) (4 5 1) (3 4 1) (6 2 :AROMATIC) (10 6 :AROMATIC) (7 10 :AROMATIC) (1 7 :AROMATIC) (2 3 :AROMATIC) (3 1 :AROMATIC))
CPD-8259 nicotinate riboside AROMATIC-RINGS NIL (3 18 11 4 14 15)
ATOM-CHARGES ((18 -1) (12 1)) ((15 1))
DISPLAY-COORDS-2D ((-1097 8557) (-11805 -4608) (2326 -12858) (16807 18212) (16807 23390) (5924 23302) (-18212 -25321) (-4783 -16895) (12682 13648) (-5047 17071) (2326 -4608) (-5047 -570) (-1097 13648) (-11805 -12858) (25233 23390) (-18212 -16895) (12682 8557) (-25154 -12438)) ((-1097 8557) (-5047 22161) (-11805 -4608) (2326 -12858) (16807 18212) (16807 23390) (16807 13121) (-1097 3467) (5924 23302) (-18212 -25321) (-4783 -16895) (12682 13648) (-5047 17071) (2326 -4608) (-5047 -570) (-1097 13648) (12682 3467) (-11805 -12858) (25233 23390) (-18212 -16895) (12682 8557) (-25154 -12438))
STRUCTURE-BONDS ((2 12 2) (3 8 1) (4 6 1) (4 17 1) (5 4 1) (6 10 1) (7 16 2) (8 14 2) (9 17 1) (10 1 1) (11 3 2) (12 10 1) (12 11 1) (13 1 1) (14 2 1) (15 5 1) (18 16 1) (16 14 1) (17 1 1)) ((2 13 1) (3 15 :AROMATIC) (4 11 :AROMATIC) (5 9 1) (5 21 1) (6 5 1) (7 5 1) (8 1 1) (9 13 1) (10 20 2) (11 18 :AROMATIC) (12 21 1) (13 1 1) (14 4 :AROMATIC) (15 13 1) (15 14 :AROMATIC) (16 1 1) (17 21 1) (18 3 :AROMATIC) (19 6 1) (22 20 1) (20 18 1) (21 1 1))
STRUCTURE-ATOMS (C C C C C O O C O C C N O C O C C O) (C H C C C C H H O O C O C C N O H C O C C O)
CPD-85 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one ATOM-CHARGES (9 -1) NIL
DISPLAY-COORDS-2D ((-4124 -11415) (-8249 -4270) (-4124 2874) (-8249 10019) (-4124 17163) (-8249 24308) (-4124 31452) (-16499 10019) (4126 2874) (4126 31452)) ((-5488 -2992) (-5488 9968) (-976 9968) (-5488 5200) (-5488 1648) (-10000 1648) (-5488 -7760) (-976 5200) (-1648 -10000) (2352 -7888))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (4 8 2) (3 9 1) (7 10 1)) ((9 10 1) (7 9 1) (6 5 2) (5 1 1) (4 8 1) (4 5 1) (2 4 2) (2 3 1) (1 7 1))
STRUCTURE-ATOMS (O C C C C C S O O C) (C C O C C O C O S C)
CPD-8690 etheroleate ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((57690 -20617) (62535 -14542) (51612 -15069) (68978 -19507) (57319 2657) (67673 2355) (71735 -1845) (80540 -1441) (51369 -3087) (46501 3357) (40732 -2973) (36575 3448) (72896 -12726) (80907 -12203) (88603 -7761) (30792 -3212) (25905 3855) (20591 -3492) (14387 5158) (6322 4360) (17729 12542)) ((58723 -20986) (63654 -14802) (52536 -15339) (70213 -19856) (58345 2705) (68884 2397) (73019 -1878) (81982 -1467) (52288 -3142) (47333 3417) (41461 -3026) (37230 3510) (74201 -12954) (82355 -12421) (90189 -7900) (31343 -3270) (26369 3924) (20960 -3555) (14645 5250) (6435 4438) (18046 12766))
CPD-9245 palmitoleate ATOM-CHARGES (1 -1) NIL
CPD-9247 cis-vaccenate ATOM-CHARGES (1 -1) NIL
DISPLAY-COORDS-2D ((-41764 -6777) (-34619 -2652) (-27475 -6777) (-20330 -2652) (-13187 -6777) (-6042 -2652) (1102 -6777) (8247 -2652) (15392 -6777) (22534 -2652) (29679 -6777) (36824 -2652) (43969 -6777) (-34619 5598) (43969 -15027) (51111 -19150) (51111 -27400) (58256 -31525) (58256 -39775) (65401 -43900)) ((-41766 -6777) (-34621 -2652) (-27477 -6777) (-20332 -2652) (-13187 -6777) (-6042 -2652) (1102 -6777) (8247 -2652) (15392 -6777) (22536 -2652) (29681 -6777) (36826 -2652) (43971 -6777) (-34621 5598) (43971 -15027) (51115 -19152) (51115 -27402) (58260 -31527) (58260 -39777) (65405 -43902))
CPD-94 dihydroconiferyl alcohol AROMATIC-RINGS NIL (3 2 6 10 7 1)
DISPLAY-COORDS-2D ((1129 -3319) (2558 -3319) (1844 -3731) (1844 -4396) (2512 -4786) (2558 -2494) (1129 -2494) (3273 -2081) (4010 -1785) (1844 -2081) (1844 -1256) (2512 -5542) (3314 -5970)) ((1129 -3319) (2558 -3319) (1844 -3731) (1844 -4556) (2558 -4969) (2558 -2494) (1129 -2494) (3273 -2081) (3987 -2494) (1844 -2081) (1844 -1256) (2558 -5794) (3360 -6221))
STRUCTURE-BONDS ((12 13 1) (10 11 1) (8 9 1) (6 8 1) (5 12 1) (4 5 1) (3 4 1) (6 2 1) (10 6 2) (7 10 1) (1 7 2) (2 3 2) (3 1 1)) ((12 13 1) (10 11 1) (8 9 1) (6 8 1) (5 12 1) (4 5 1) (3 4 1) (6 2 :AROMATIC) (10 6 :AROMATIC) (7 10 :AROMATIC) (1 7 :AROMATIC) (2 3 :AROMATIC) (3 1 :AROMATIC))
CPD-9451 2-isopropylmaleate ATOM-CHARGES ((11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-1918 -1812) (-1918 -10063) (-9063 2313) (-1918 14688) (-9063 10563) (-16207 14688) (-16207 -1812) (-9063 -14188) (-16207 -10062) (5227 -14188) (-23351 2313)) ((-1918 -1812) (-1918 -10063) (-9063 2313) (-1918 14688) (-9063 10563) (-16207 14688) (-16207 -1812) (-9063 -14188) (-16207 -10062) (5227 -14188) (-23352 2313))
CPD-9727 5-hydroxy-2-oxopentanoate ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((15310 -1768) (8165 2357) (1021 -1768) (1021 -10018) (-6124 2357) (-6124 10607) (-13269 -1768) (22454 2357) (24062 11562)) ((15310 -1768) (8165 2357) (1021 -1768) (1021 -10018) (-6124 2357) (-6124 10607) (-13269 -1768) (22455 2357) (24063 11562))
CPD-9734 2-oxopenta-3,4-dienoate ATOM-CHARGES (7 -1) NIL
CPD-9735 2-oxohexa-4,5-cyclopropyl-5-enoate ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((15311 -1768) (8166 2357) (1021 -1768) (1021 -10019) (-6124 2357) (-6124 10608) (-13270 -1768) (20062 -7543) (15081 5869)) ((15310 -1768) (8165 2357) (1021 -1768) (1021 -10018) (-6124 2357) (-6124 10607) (-13269 -1768) (20061 -7542) (15080 5869))
CPD-9736 3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate ATOM-CHARGES ((12 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((15310 -1768) (8165 2357) (1021 -1768) (1021 -10018) (-1124 5794) (4648 12002) (-7553 10033) (21204 -9830) (14063 6250) (-8750 938) (-15313 -4507) (-23528 -528) (-15568 -13600)) ((15310 -1768) (8165 2357) (1021 -1768) (1021 -10018) (-1124 5794) (4648 12002) (-7553 10033) (21205 -9830) (14063 6250) (-8750 938) (-15313 -4507) (-23529 -528) (-15568 -13600))
CPD-9737 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate ATOM-CHARGES ((12 -1) (7 -1)) NIL
CPD-9738 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate ATOM-CHARGES ((12 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((17803 -5382) (11038 -660) (3566 -4158) (-5866 -8842) (3952 3561) (11797 10814) (-1359 10199) (21855 -11494) (18218 2389) (-5938 -625) (-15314 -4507) (-23531 -528) (-15245 -12307)) ((17802 -5382) (11037 -660) (3566 -4158) (-5866 -8841) (3952 3561) (11796 10813) (-1359 10198) (21853 -11493) (18217 2389) (-5938 -625) (-15313 -4507) (-23529 -528) (-15244 -12306))
CPD-9739 beta-methylenecyclopropyl pyruvate ATOM-CHARGES (9 -1) NIL
CPD-9757 L-α-(methylenecyclopropyl)-glycine ATOM-CHARGES ((7 -1) (4 1)) NIL
CPD-9800 2,4-dihydroxycinnamate ATOM-CHARGES (11 -1) NIL
CPD-9803 2-hydroxycaffeate ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((-199660 -54660) (-129220 -11700) (-131210 70770) (-60780 113730) (11640 74210) (13630 -8270) (-56810 -51220) (86050 -47780) (156480 -4830) (228920 -44350) (299350 -1390) (230900 -126820) (-203630 110290) (69720 109610)) ((-202840 -141870) (-199660 -54660) (-129220 -11700) (-131210 70770) (-60780 113730) (11640 74210) (13630 -8270) (-56810 -51220) (86050 -47780) (156480 -4830) (228900 -44350) (299330 -1390) (230880 -126820) (-203630 110290) (69720 109610))
STRUCTURE-BONDS ((14 5 1) (3 13 1) (10 12 1) (10 11 2) (9 10 1) (8 9 2) (8 6 1) (2 7 2) (6 7 1) (5 6 2) (4 5 1) (3 4 2) (2 3 1) (1 2 1)) ((15 6 1) (4 14 1) (11 13 1) (11 12 2) (10 11 1) (9 10 2) (9 7 1) (3 8 1) (7 8 2) (6 7 1) (5 6 2) (4 5 1) (3 4 2) (2 3 1) (1 2 1))
STRUCTURE-ATOMS (O C C C C C C C C C O O O O) (C O C C C C C C C C C O O O O)
CPD-9807 2-hydroxyferulate ATOM-CHARGES (13 -1) NIL
DISPLAY-COORDS-2D ((-205920 -120440) (-201090 -38080) (-127360 -1080) (-122530 81280) (-48790 118280) (20120 72920) (15290 -9440) (-58440 -46440) (84200 -54790) (157940 -17790) (226850 -63150) (300580 -26150) (222030 -145510) (-191440 126640) (95790 100350)) ((-205920 -120440) (-201090 -38080) (-127360 -1080) (-122530 81280) (-48790 118280) (20120 72920) (15290 -9440) (-58440 -46440) (84200 -54790) (157940 -17790) (226850 -63150) (300590 -26150) (222030 -145510) (-191440 126640) (95790 100350))
STRUCTURE-BONDS ((15 6 1) (4 14 1) (11 13 1) (11 12 2) (10 11 1) (9 10 2) (9 7 1) (3 8 2) (7 8 1) (6 7 2) (5 6 1) (4 5 2) (3 4 1) (2 3 1) (1 2 1)) ((15 6 1) (4 14 1) (11 13 1) (11 12 2) (10 11 1) (9 10 2) (9 7 1) (3 8 1) (7 8 2) (6 7 1) (5 6 2) (4 5 1) (3 4 2) (2 3 1) (1 2 1))
CPD-9923 (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate ATOM-CHARGES ((5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((4288 -2062) (2143 -3301) (2143 0) (5002 -825) (2858 -2062) (0 -2062) (0 -1238) (714 -825) (3573 -825) (2858 -1238) (4288 -1238) (2143 -2476) (2143 -825) (1429 -2062) (1429 -1238) (714 -2476) (714 -3301)) ((4287 -2062) (2143 -3300) (2143 0) (5001 -825) (2858 -2062) (0 -2062) (0 -1238) (714 -825) (3572 -825) (2858 -1238) (4287 -1238) (2143 -2475) (2143 -825) (1429 -2062) (1429 -1238) (714 -2475) (714 -3300))
CPD-9924 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate DISPLAY-COORDS-2D ((4288 -2062) (2143 -3301) (2143 0) (5001 -825) (2858 -2062) (0 -1238) (714 -825) (3572 -825) (2858 -1238) (4288 -1238) (2143 -2476) (2143 -825) (1429 -2062) (1429 -1238) (714 -2476) (714 -3301) (0 -2062) (-2143 -2475) (-1429 -2062) (-1429 -1237) (-714 -825) (-2143 -825) (-714 -2475)) ((4288 -2062) (2143 -3301) (2143 0) (5002 -825) (2858 -2062) (0 -1238) (714 -825) (3573 -825) (2858 -1238) (4288 -1238) (2143 -2476) (2143 -825) (1429 -2062) (1429 -1238) (714 -2476) (714 -3301) (0 -2062) (-2143 -2475) (-1429 -2062) (-1429 -1237) (-714 -825) (-2143 -825) (-714 -2475))
CPD-9925 1,4-dihydroxy-2-naphthoyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (49);Annot. on value COA-GROUP, CONNECTED-TO: (48); Annot. on value COA-GROUP, REPLACES-ATOM: (53);Annot. on value COA-GROUP, CONNECTED-TO: (52);
ATOM-CHARGES ((39 -1) (18 -1) (6 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((39776 -11786) (9870 -11344) (36830 -17384) (27401 884) (-38598 -4272) (-4862 -11344) (44491 8250) (20478 11638) (-26812 3978) (32116 -7661) (9870 5156) (-13995 -3094) (-21214 -7808) (27843 -27696) (26518 15468) (-26812 -4272) (39776 1178) (36093 -36388) (-4862 5156) (19593 -36388) (1915 -3094) (26518 23718) (-32558 -16058) (32852 11933) (36830 -22393) (-26812 -12522) (17384 -3094) (-38598 3978) (39335 14732) (27843 -36388) (9870 -3094) (32852 4862) (-4862 -3094) (20478 4567) (-32558 -7808) (24897 -3094) (24897 -11786) (27843 -17384) (27843 -44638) (-44638 -7808) (-51783 -3683) (-58927 -7808) (-66072 -3683) (-66072 4567) (-73217 -7808) (-80362 -3683) (-87506 -7808) (-101796 -7808) (-94651 -3683) (-101796 -16058) (-108940 -3683) (-116085 -7808) (-123229 -3683) (-130374 -7808) (-137519 -3683) (-137519 4567) (-130374 8692) (-123229 4567) (-116085 8692) (-116085 16942) (-116085 -16058) (-108940 4567)) ((39776 -11786) (9870 -11344) (36830 -17384) (24897 -16795) (27401 884) (-38598 -4272) (-4862 -11344) (44491 8250) (20478 11638) (-26812 3978) (32116 -7661) (9870 5156) (-13995 -3094) (-21214 -7808) (27843 -27696) (26518 15468) (-26812 -4272) (39776 1178) (36830 -12375) (36093 -36388) (-4862 5156) (19593 -36388) (1915 -3094) (26518 23718) (-32558 -16058) (27843 -12375) (32852 11933) (39776 -16795) (36830 -22393) (-26812 -12522) (17384 -3094) (-38598 3978) (39335 14732) (27843 -36388) (9870 -3094) (32852 4862) (-4862 -3094) (20478 4567) (-32558 -7808) (24897 -3094) (24897 -11786) (27843 -17384) (27843 -44638) (-44638 -7808) (-51783 -3683) (-58927 -7808) (-66072 -3683) (-66072 4567) (-73217 -7808) (-80362 -3683) (-87506 -7808) (-101796 -7808) (-94651 -3683) (-101796 -16058) (-108940 -3683) (-116085 -7808) (-123229 -3683) (-130374 -7808) (-137519 -3683) (-137519 4567) (-130374 8692) (-123229 4567) (-116085 8692) (-116085 16942) (-116085 -16058) (-108940 4567))
STRUCTURE-BONDS ((39 30 1) (38 14 1) (38 3 1) (37 10 1) (37 38 1) (36 37 1) (35 16 1) (34 4 2) (33 21 1) (17 32 1) (31 27 1) (30 14 1) (29 7 2) (24 29 1) (28 5 2) (27 36 1) (26 16 1) (25 3 1) (32 24 2) (23 35 1) (22 15 1) (21 31 1) (20 30 2) (19 33 2) (18 30 1) (16 13 1) (24 15 1) (15 8 2) (13 12 1) (40 5 1) (12 33 1) (11 31 2) (10 1 1) (9 16 1) (8 34 1) (7 17 1) (6 33 1) (5 35 1) (4 32 1) (2 31 1) (1 17 1) (1 3 1) (40 41 1) (41 42 1) (42 43 1) (43 44 2) (43 45 1) (45 46 1) (46 47 1) (47 49 1) (49 48 1) (48 50 2) (48 51 1) (51 52 2) (52 61 1) (52 53 1) (58 53 2) (54 53 1) (54 55 2) (55 56 1) (56 57 2) (57 58 1) (58 59 1) (59 60 1) (59 62 2) (62 51 1)) ((43 34 1) (42 15 1) (42 3 1) (41 11 1) (41 42 1) (40 41 1) (39 17 1) (38 5 :AROMATIC) (37 23 1) (18 36 :AROMATIC) (35 31 1) (34 15 1) (33 8 :AROMATIC) (27 33 :AROMATIC) (32 6 2) (31 40 1) (30 17 1) (29 3 1) (28 1 1) (36 27 :AROMATIC) (26 42 1) (25 39 1) (24 16 1) (23 35 1) (22 34 2) (21 37 2) (20 34 1) (19 3 1) (17 14 1) (27 16 :AROMATIC) (16 9 :AROMATIC) (14 13 1) (44 6 1) (13 37 1) (12 35 2) (11 1 1) (10 17 1) (9 38 :AROMATIC) (8 18 :AROMATIC) (7 37 1) (6 39 1) (5 36 :AROMATIC) (4 41 1) (2 35 1) (1 18 1) (1 3 1) (44 45 1) (45 46 1) (46 47 1) (47 48 2) (47 49 1) (49 50 1) (50 51 1) (51 53 1) (53 52 1) (52 54 2) (52 55 1) (55 56 2) (56 65 1) (56 57 1) (62 57 1) (58 57 2) (58 59 1) (59 60 2) (60 61 1) (61 62 2) (62 63 1) (63 64 1) (63 66 2) (66 55 1))
STRUCTURE-ATOMS (C O C N C O C N C O O O C O C C N O O O O N O C O C O O N P P C P C C C C C O N C C C O N C C C S O C C C C C C C C C O O C) (C O C H N C O C N C O O O C O C C N H O O O O N O H C H O C O O N P P C P C C C C C O N C C C O N C C C S O C C C C C C C C C O O C)
CPD0-1063 2-O-(6-phospho-α-mannosyl)-D-glycerate ATOM-CHARGES ((15 -1) (9 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-23430 -23265) (-23430 17985) (-9075 17985) (-9075 26235) (12375 5610) (-1980 30360) (-16170 30360) (-9075 -6765) (-27555 -16170) (-1980 13860) (-1980 5610) (5280 1485) (5280 -6765) (-9075 1485) (-19305 -30525) (12375 -10890) (-16170 -10890) (-30525 -27390) (-1980 -10890) (-16170 -19140) (-1980 -19140) (-16170 13860)) ((-0.7675676 -0.76216215) (-0.7675676 0.5891892) (-0.2972973 0.5891892) (-0.2972973 0.8594595) (0.4054054 0.18378377) (-0.064864814 0.9945947) (-0.5297297 0.9945947) (-0.2972973 -0.22162163) (-0.9027027 -0.5297297) (-0.064864814 0.45405412) (-0.064864814 0.18378377) (0.17297304 0.048648715) (0.17297304 -0.22162163) (-0.2972973 0.048648715) (-0.63243246 -1.0) (0.4054054 -0.35675675) (-0.5297297 -0.35675675) (-1.0 -0.89729726) (-0.064864814 -0.35675675) (-0.5297297 -0.62702703) (-0.064864814 -0.62702703) (-0.5297297 0.45405412))
CPD4FS-1 CDP-N-dimethylethanolamine ATOM-CHARGES ((16 1) (9 -1) (8 -1)) NIL
STRUCTURE-BONDS ((27 26 1 :UP) (24 26 1) (23 25 1) (23 24 1) (27 22 1) (20 29 1) (20 28 1) (19 26 1) (19 25 1) (18 29 1) (17 28 1) (22 15 1) (15 21 2) (25 14 1 :UP) (14 18 1) (13 17 1) (12 16 1) (12 13 1) (11 27 1) (21 10 1) (10 11 2) (9 29 1) (8 28 1) (24 7 1 :DOWN) (23 6 1 :DOWN) (5 29 2) (4 28 2) (3 22 2) (2 21 1) (1 16 1) (16 30 1)) ((27 26 1 :UP) (24 26 1) (23 25 1) (23 24 1) (27 22 :AROMATIC) (20 29 1) (20 28 1) (19 26 1) (19 25 1) (18 29 1) (17 28 1) (22 15 :AROMATIC) (15 21 :AROMATIC) (25 14 1 :UP) (14 18 1) (13 17 1) (12 16 1) (12 13 1) (11 27 :AROMATIC) (21 10 :AROMATIC) (10 11 :AROMATIC) (9 29 1) (8 28 1) (24 7 1 :DOWN) (23 6 1 :DOWN) (5 29 2) (4 28 2) (3 22 2) (2 21 1) (1 16 1) (16 30 1))
CPDQT-400 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole ATOM-CHARGES ((19 -1) (15 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-69230 29511) (-75361 35031) (-74499 43236) (-82035 46592) (-87555 40461) (-83430 33316) (-95760 41323) (-100609 34649) (-99115 48860) (-67354 47361) (-60209 43236) (-53065 47361) (-45920 43236) (-50045 36091) (-45625 50970) (-38775 39111) (-31631 43236) (-34283 51265) (-27506 36091) (-24487 47361) (-17342 43236) (-10197 47361) (-2661 44006) (2860 50136) (-1265 57281) (-9335 55566) (2090 64818) (-2035 71963) (3486 78093) (11022 74738) (10160 66533) (16834 61684) (24371 65040) (25233 73244) (18559 78093) (19421 86297) (11064 49274) (-945 35936)) ((-69231 29512) (-75362 35032) (-74500 43237) (-82037 46593) (-87557 40462) (-83432 33317) (-95762 41324) (-100611 34650) (-99117 48861) (-67355 47362) (-60210 43237) (-53066 47362) (-45921 43237) (-50046 36092) (-45626 50971) (-38776 39112) (-31632 43237) (-34284 51266) (-27507 36092) (-24487 47362) (-17342 43237) (-10197 47362) (-2661 44007) (2860 50137) (-1265 57282) (-9335 55567) (2090 64819) (-2035 71964) (3486 78095) (11022 74739) (10160 66534) (16834 61685) (24371 65041) (25233 73245) (18559 78095) (19421 86299) (11064 49275) (-945 35937))
CYCLOEUCALENOL cycloeucalenol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83352 -4411) (104833 -537) (93710 8433) (96682 737) (37770 13062) (37770 4812) (59204 -7563) (70022 -9559) (64843 -15981) (23480 21313) (16336 25438) (78174 -10832) (37770 21313) (59204 17187) (30625 25438) (30375 33833) (91503 -5685) (94475 -13381) (59204 687) (59204 8937) (67050 11486) (71899 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83352 -4411) (104833 -537) (93710 8433) (96682 737) (37770 13062) (37770 4812) (59204 -7563) (70022 -9559) (64843 -15981) (23480 21313) (16336 25438) (78174 -10832) (37770 21313) (37770 29563) (59204 17187) (30625 25438) (30375 33833) (91503 -5685) (94475 -13381) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((28 29 1) (30 31 1) (29 30 1) (9 31 1) (9 28 1) (26 27 2) (24 25 1 :DOWN) (29 23 1 :DOWN) (15 6 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (28 16 1 :UP) (15 14 1 :UP) (13 12 1) (11 13 1) (26 13 1) (26 10 1) (21 10 1) (21 17 1) (17 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (3 4 1) (22 3 1) (22 14 1 :UP) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1)) ((29 30 1) (31 32 1) (30 31 1) (9 32 1) (9 29 1) (27 28 2) (25 26 1 :DOWN) (30 24 1 :DOWN) (22 23 1 :DOWN) (15 6 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (29 16 1 :UP) (15 14 1 :UP) (13 12 1) (11 13 1) (27 13 1) (27 10 1) (21 10 1) (21 17 1) (17 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (25 22 1) (19 25 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C C)
CYS-GLY cysteinylglycine ATOM-CHARGES ((11 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((22542 -23913) (497 -19926) (29892 -11086) (29892 -19926) (15319 -11706) (7596 -32133) (7596 -23913) (1244 -37364) (15319 -19926) (22419 -7723) (37240 -7596)) ((21957 -23293) (484 -19409) (29116 -10798) (29116 -19409) (14922 -11402) (7399 -31299) (7399 -23293) (1212 -36395) (14922 -19409) (21837 -7523) (36274 -7399))
D-6-P-GLUCONO-DELTA-LACTONE D-glucono-δ-lactone-6-phosphate ATOM-CHARGES ((10 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-1431900 -36000) (-1431900 1614000) (-717500 1201500) (-2146300 1201500) (-2146300 376500) (-717500 376500) (-3000 -36000) (711500 -1273500) (299000 -1987900) (1426000 -1685900) (1124000 -559000) (-3000 -861000) (-2860800 -36000) (-3000 1614000) (-1431900 2438900) (-2860800 1614000)) ((-1431900 -36000) (-1431900 1614000) (-717500 1201500) (-2146400 1201500) (-2146400 376500) (-717500 376500) (-3000 -36000) (711500 -1273500) (299000 -1988000) (1426000 -1686000) (1124000 -559000) (-3000 -861000) (-2860900 -36000) (-3000 1614000) (-1431900 2439000) (-2860900 1614000))
D-ERYTHRO-IMIDAZOLE-GLYCEROL-P D-erythro-imidazole-glycerol-phosphate AROMATIC-RINGS NIL (1 16 7 8 9)
ATOM-CHARGES ((11 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((-26316 7463) (-26316 -1374) (-10113 -18166) (-1866 -18166) (-18068 -9624) (-19737 20718) (-15318 14139) (-19737 7463) (-26316 -18166) (-18068 -1374) (-10113 -26316) (-26316 -9624) (-10113 -10113) (-18461 -18166) (-26316 20718)) ((-10000 2836) (-5896 9963) (-10000 -522) (-3843 -6903) (-709 -6903) (-6866 -3657) (-7500 7873) (-5821 5373) (-7500 2836) (-10000 -6903) (-6866 -522) (-3843 -10000) (-10000 -3657) (-3843 -3843) (-7015 -6903) (-10000 7873))
STRUCTURE-BONDS ((15 1 2) (14 3 1) (13 3 2) (12 9 1) (11 3 1) (10 2 1) (9 14 1) (8 7 2) (7 6 1) (6 15 1) (5 12 1) (4 3 1) (2 12 1) (1 2 1) (1 8 1)) ((16 1 :AROMATIC) (15 4 1) (14 4 2) (13 10 1) (12 4 1) (11 3 1) (10 15 1) (9 8 :AROMATIC) (8 7 :AROMATIC) (7 2 1) (7 16 :AROMATIC) (6 13 1) (5 4 1) (3 13 1) (1 3 1) (1 9 :AROMATIC))
STRUCTURE-ATOMS (C C P O O N C N C O O C O O C) (C H C P O O N C N C O O C O O C)
D-GLUCOSAMINE-6-P D-glucosamine-6-phosphate ATOM-CHARGES ((7 -1) (6 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((5244 -825) (825 -1294) (5244 -2475) (3814 0) (2385 -825) (825 -2944) (0 -2101) (2385 -2475) (1649 -2102) (3814 -2475) (4529 -1238) (4529 -2062) (3814 -825) (3100 -1238) (3100 -2062) (825 -2119)) ((8898 -1400) (1400 -2196) (8898 -4200) (6473 0) (4048 -1400) (1400 -4996) (0 -3566) (4048 -4200) (2799 -3567) (6473 -4200) (7685 -2100) (7685 -3500) (6473 -1400) (5261 -2100) (5261 -3500) (1400 -3596))
D-SERINE D-serine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((858 1854) (-5907 -2541) (8070 -2163) (1098 10096) (-13084 1477) (-6181 -10817) (15178 2060)) ((862 1862) (-5931 -2552) (8103 -2172) (1103 10138) (-13138 1483) (-6207 -10862) (15241 2069))
DEACETOXYVINDOLINE desacetoxyvindoline AROMATIC-RINGS NIL (12 20 10 11 22 21)
ATOM-CHARGES (22 1) NIL
DISPLAY-COORDS-2D ((6777 -3438) (0 -2971) (2761 -1230) (6280 -2222) (4876 -955) (5334 -4961) (5734 -4239) (1745 -3422) (2555 -3580) (2018 -2020) (6051 -3047) (4509 -4975) (3274 -4110) (3174 -3292) (5529 -2572) (667 -2485) (5739 -1742) (1477 -2642) (2828 -2177) (3096 -2957) (3487 -1681) (4084 -4268) (4163 -2154) (4484 -3546) (4966 -1968) (5288 -3361) (3921 -2943) (5789 -1044) (6532 -684)) ((4282 -1318) (4624 -2733) (6777 -3438) (0 -2971) (2761 -1230) (6280 -2222) (4876 -955) (5334 -4961) (5734 -4239) (1745 -3422) (2555 -3580) (2018 -2020) (6051 -3047) (4509 -4975) (3274 -4110) (3174 -3292) (5529 -2572) (667 -2485) (5739 -1742) (1477 -2642) (2828 -2177) (3096 -2957) (3487 -1681) (4084 -4268) (4163 -2154) (4484 -3546) (4966 -1968) (5288 -3361) (3921 -2943) (5789 -1044) (6532 -684))
STRUCTURE-BONDS ((28 29 1) (1 11 1) (2 16 1) (3 21 1) (4 17 2) (25 5 1 :UP) (6 7 2) (6 12 1) (7 26 1) (9 8 2) (8 18 1) (20 9 1) (18 10 2) (10 19 1) (26 11 1 :DOWN) (12 22 1) (13 14 1) (13 22 1) (27 14 1 :UP) (15 25 1) (15 26 1) (28 17 1) (16 18 1) (25 17 1 :DOWN) (19 20 2) (19 21 1) (20 27 1) (23 21 1 :DOWN) (24 22 1 :UP) (23 25 1) (23 27 1) (24 26 1) (24 27 1)) ((30 31 1) (25 1 1 :UP) (26 2 1 :DOWN) (3 13 1) (4 18 1) (5 23 1) (6 19 2) (27 7 1 :UP) (8 9 2) (8 14 1) (9 28 1) (11 10 :AROMATIC) (10 20 :AROMATIC) (22 11 :AROMATIC) (20 12 :AROMATIC) (12 21 :AROMATIC) (28 13 1 :DOWN) (14 24 1) (15 16 1) (15 24 1) (29 16 1 :UP) (17 27 1) (17 28 1) (30 19 1) (18 20 1) (19 27 1) (21 22 :AROMATIC) (21 23 1) (22 29 1) (23 25 1) (24 26 1) (25 27 1) (25 29 1) (26 28 1) (26 29 1))
STRUCTURE-ATOMS (C C C O O C C C C C C C C C C O C C C C N N C C C C C O C) (H H C C C O O C C C C C C C C C C O C C C C N N C C C C C O C)
DEAMIDO-NAD nicotinate adenine dinucleotide AROMATIC-RINGS NIL ((46 7 38 52 14) (51 47 23 49 7 46) (5 41 1 22 13 25))
ATOM-CHARGES ((30 -1) (28 -1) (23 -1) (4 1)) ((5 1))
DISPLAY-COORDS-2D ((32994 -27973) (-17392 -45729) (57924 -27973) (40526 -41605) (-28689 -53436) (-49313 -17931) (5021 -38015) (27616 -62763) (32097 -45547) (48955 -27973) (-42861 -26718) (36942 -58282) (-39095 -48955) (40526 -50028) (-25821 -41605) (36942 -62763) (-2511 -45729) (-39095 -56305) (41066 -23134) (-62763 -17931) (-42861 -41605) (48955 -36760) (-10940 -53436) (-10940 -45729) (20084 -45729) (13808 -45729) (-23310 -47882) (5021 -53436) (-10940 -38015) (62223 -34432) (23492 -50750) (-42861 -14705) (-34965 -35329) (27616 -58282) (32994 -36760) (-56305 -6816) (-29411 -48955) (5021 -45729) (-49313 -25821) (-62763 -25821) (62581 -21697) (-56305 -14166) (-56305 -29586) (-37300 -20624)) ((5257 -4457) (-4686 -7057) (-2771 -7286) (9229 -4457) (6457 -6629) (-4571 -8514) (-7857 -2857) (3743 -8800) (800 -6057) (4400 -10000) (5114 -7257) (5886 -8543) (7800 -4457) (-6829 -4257) (5886 -9286) (-6229 -7800) (6457 -7971) (-4114 -6629) (5886 -10000) (-400 -7286) (-6229 -8971) (6543 -3686) (-10000 -2857) (-6829 -6629) (7800 -5857) (-6829 -7371) (-1743 -8514) (-1743 -7286) (3200 -7286) (2200 -7286) (-3714 -7629) (800 -8514) (-1743 -6057) (9914 -5486) (6571 -8714) (3743 -8086) (4400 -8543) (-6829 -2343) (-5571 -5629) (4400 -9286) (5257 -5857) (-6229 -7057) (-8971 -1086) (-4686 -7800) (800 -7286) (-7857 -4114) (-10000 -4114) (9971 -3457) (-8971 -2257) (-3571 -6171) (-8971 -4714) (-5943 -3286))
STRUCTURE-BONDS ((44 11 1) (43 40 1) (42 6 2) (41 3 2) (40 20 2) (39 43 2) (38 17 1) (37 13 1) (36 42 1) (35 4 2) (33 21 1) (32 44 2) (31 25 1) (31 34 1) (30 3 1) (29 24 2) (28 38 1) (27 15 1) (26 38 1) (25 26 1) (24 2 1) (23 24 1) (22 10 2) (21 11 1) (21 13 1) (20 42 1) (19 1 2) (18 13 1) (17 24 1) (16 12 1) (15 33 1) (15 37 1) (14 9 1) (14 12 1) (12 34 1) (11 39 1) (10 19 1) (9 31 1) (8 34 1) (7 38 2) (6 39 1) (6 32 1) (5 37 1) (4 22 1) (4 14 1) (3 10 1) (2 27 1) (1 35 1)) ((52 14 :AROMATIC) (51 47 :AROMATIC) (50 18 1) (49 7 :AROMATIC) (48 4 2) (47 23 :AROMATIC) (46 51 :AROMATIC) (45 20 1) (44 16 1) (43 49 1) (42 16 1) (41 5 :AROMATIC) (39 24 1) (38 52 :AROMATIC) (37 40 1) (36 29 1) (36 40 1) (35 17 1) (34 4 1) (33 28 2) (32 45 1) (31 18 1) (30 45 1) (29 30 1) (28 3 1) (27 28 1) (26 24 1) (25 13 :AROMATIC) (24 14 1) (24 16 1) (23 49 :AROMATIC) (22 1 :AROMATIC) (21 16 1) (20 28 1) (19 15 1) (18 39 1) (18 44 1) (17 11 1) (17 15 1) (15 40 1) (14 46 :AROMATIC) (13 22 :AROMATIC) (12 15 1) (11 36 1) (10 40 1) (9 45 2) (8 36 1) (7 46 :AROMATIC) (7 38 :AROMATIC) (6 44 1) (5 25 :AROMATIC) (5 17 1) (4 13 1) (3 31 1) (2 44 1) (1 41 :AROMATIC))
STRUCTURE-ATOMS (C O C N O C O O O C N C C C C O O O C N C C O P C O C O O O C N O C C N C P C C O C N C) (C H O C N O C H O O O H C N C C C C O O O C N C C H O P C O C O O O H C H N O C C H N C P C C O C H N C)
DEHYDROQUINATE 3-dehydroquinate ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((9998 -8470) (2853 -4345) (2853 3905) (9998 8030) (17142 3905) (17142 -4345) (9998 16280) (4164 -14304) (15831 -14304) (9998 -20137) (24081 -14304) (24287 8030) (-4292 8030)) ((1876 -48918) (93651 -67677) (-100000 -4185) (-100000 -29004) (1876 -7359) (-65945 41991) (1876 41991) (37374 8802) (-65945 -73449) (-65945 -7359) (1876 -98268) (-65945 -100000) (1876 -73449) (1876 17460) (99711 5051) (-65945 17460) (-100000 -53824) (77489 -29004) (37085 -29004))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (4 7 1 :DOWN) (1 8 1 :DOWN) (1 9 1 :UP) (9 10 2) (9 11 1) (5 12 1 :UP) (3 13 2)) ((19 8 1) (19 13 1) (18 19 1) (17 4 1) (16 4 1) (16 14 1) (15 18 2) (14 19 1) (12 9 2) (11 13 1) (10 16 1) (9 13 1) (7 14 1) (6 16 1) (5 14 1) (4 9 1) (3 4 1) (2 18 1) (1 13 1))
STRUCTURE-ATOMS (C C C C C C O O C O O O O) (H O O C H H H O C O H O C C O C H C C)
DEHYDROSPHINGANINE 3-dehydrosphinganine ATOM-CHARGES (18 1) NIL
DISPLAY-COORDS-2D ((35858 -52885) (14624 -57493) (-27645 -58495) (58495 -57092) (-58695 -54688) (-49079 -54688) (43070 -56892) (-41667 -58695) (28847 -57092) (-6611 -53887) (601 -57894) (-49079 -41667) (7412 -53486) (21635 -53286) (49881 -52885) (-34856 -54488) (-58695 -27445) (-58695 -41667) (-49079 -27445) (-13422 -58294) (-20634 -54087)) ((61092 -90102) (24915 -97952) (-47099 -99659) (99659 -97270) (-100000 -93174) (-83618 -93174) (73379 -96928) (-70990 -100000) (49147 -97270) (-11263 -91809) (1024 -98635) (-83618 -70990) (12628 -91126) (36860 -90785) (84983 -90102) (-59386 -92833) (-100000 -46758) (-100000 -70990) (-83618 -46758) (-22867 -99317) (-35154 -92150))
DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE tetrahydrodipicolinate ATOM-CHARGES ((2 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((-14295 -21619) (14223 -21619) (0 -13369) (-21619 -9530) (7113 -9244) (-7182 -9244) (-7182 -994) (21548 -9530) (-14295 -13369) (0 3128) (7113 -994) (14223 -13369)) ((-6612 -10000) (6579 -10000) (0 -6184) (-10000 -4408) (3290 -4276) (-3322 -4276) (-3322 -460) (9967 -4408) (-6612 -6184) (0 1447) (3290 -460) (6579 -6184))
DELTA3-ISOPENTENYL-PP isopentenyl diphosphate ATOM-CHARGES ((13 -1) (11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-5808 -1435) (-5093 -1847) (-4378 -1435) (-3664 -1847) (-2950 -1435) (-5093 -2672) (-2125 -1435) (-1300 -1435) (-475 -1435) (350 -1435) (-475 -2260) (-475 -610) (-2125 -2260) (-2125 -610)) ((0.7361479 -0.9841689) (-0.5620053 -0.5672823) (0.7361479 -0.7255937) (-0.10817939 -0.7255937) (-0.79419523 -0.74670184) (0.7361479 -0.47229552) (0.16622698 -0.7255937) (0.16622698 -0.9841689) (-0.79419523 -1.0) (0.43007922 -0.7255937) (-0.37203163 -0.7255937) (-1.0 -0.6042216) (0.16622698 -0.47229552) (0.9947231 -0.7255937))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (2 6 2) (5 7 1) (7 8 1) (8 9 1) (9 10 1) (9 11 1) (9 12 2) (7 13 1) (7 14 2)) ((14 3 1) (13 7 2) (12 5 2) (11 4 1) (10 3 1) (9 5 1) (8 7 1) (7 10 1) (6 3 2) (5 2 1) (4 7 1) (2 11 1) (1 3 1))
STRUCTURE-ATOMS (C C C C O C P O P O O O O O) (O C P O C O P O C O C C O O)
DETHIOBIOTIN dethiobiotin ATOM-CHARGES (1 -1) NIL
DISPLAY-COORDS-2D ((29074 -23623) (29074 -31981) (-6784 -36343) (21927 -36100) (363 -31981) (14780 -31981) (7511 -36100) (36222 -36100) (-13929 -32218) (-20603 -37067) (-27278 -32218) (-24728 -24372) (-16478 -24372) (-20603 -45317) (-30562 -18538)) ((-58333 -62333) (80000 -65000) (-41000 -100000) (80000 -88000) (-58333 -43333) (-18667 -100000) (60333 -99333) (1000 -88000) (40667 -88000) (-77333 -76333) (20667 -99333) (-41000 -76333) (-100000 -100000) (99667 -99333) (-77333 -100000))
STRUCTURE-BONDS ((7 6 1) (6 4 1) (5 7 1) (4 2 1) (3 5 1) (2 1 1) (2 8 2) (3 9 1) (13 9 1) (10 9 1) (10 11 1) (11 12 1) (12 13 1) (10 14 1) (12 15 2)) ((15 3 1) (15 10 1) (13 15 1) (12 1 1) (11 9 1) (10 1 1) (9 7 1) (8 11 1) (7 4 1) (6 8 1) (4 2 1) (4 14 2) (3 6 1) (3 12 1) (1 5 2))
STRUCTURE-ATOMS (O C C C C C C O C C N C N C O) (C O C C O C C C C N C N C O C)
DI-H-OROTATE (S)-dihydroorotate ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((-3447 19113) (-17778 -5771) (-10584 6642) (-3447 -5771) (-10584 -1632) (-3447 10840) (10764 -14045) (10764 -5771) (3687 6642) (17718 -1273) (3687 -1632)) ((-1939 -10000) (-10000 3997) (-5953 -2985) (-1939 3997) (-5953 1669) (-1939 -5346) (6054 8651) (6054 3997) (2074 -2985) (9966 1467) (2074 1669))
STRUCTURE-BONDS ((11 4 1) (10 8 1) (11 9 1 :UP) (9 6 1) (8 11 1) (7 8 2) (6 3 1) (5 3 1) (4 5 1) (2 5 2) (1 6 2)) ((11 4 1) (10 8 1) (9 11 1) (9 6 1) (8 11 1) (7 8 2) (6 3 1) (5 3 1) (4 5 1) (2 5 2) (1 6 2))
DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate AROMATIC-RINGS NIL (10 4 21 18 9 17)
ATOM-CHARGES ((14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((-1777 1142) (-26019 -9519) (4189 -10915) (27034 -13581) (5712 -25892) (34015 -25892) (-4189 15611) (-17769 -1523) (12692 -21831) (27034 -21831) (19926 -1396) (8884 9011) (-26019 6727) (-34142 -1523) (761 9011) (-9646 -1523) (19926 -25892) (12692 -13581) (-26019 -1523) (13834 15611) (19926 -9265) (11423 1142) (4823 -3681)) ((-5204 3346) (-76208 -27881) (12268 -31970) (79182 -39777) (16729 -75836) (99628 -75836) (-12268 45725) (-52045 -4461) (37175 -63941) (79182 -63941) (58364 -4089) (26022 26394) (-76208 19703) (-100000 -4461) (2230 26394) (-28253 -4461) (58364 -75836) (37175 -39777) (-76208 -4461) (40520 45725) (58364 -27138) (58364 -100000) (33457 3346) (14126 -10781))
STRUCTURE-BONDS ((23 22 1) (23 1 1) (22 11 1 :UP) (21 4 1) (18 21 2) (17 9 1) (16 8 1) (15 12 1) (15 7 1 :DOWN) (14 19 1) (13 19 1) (12 22 1) (12 20 1 :DOWN) (11 21 1) (10 17 1) (9 18 1) (8 19 1) (6 10 1) (5 9 2) (4 10 2) (3 18 1) (2 19 2) (1 15 1) (1 16 1 :UP)) ((24 23 1) (24 1 1) (23 11 1 :UP) (22 17 1) (21 4 :AROMATIC) (18 21 :AROMATIC) (17 9 :AROMATIC) (16 8 1) (15 12 1) (15 7 1 :DOWN) (14 19 1) (13 19 1) (12 23 1) (12 20 1 :DOWN) (11 21 1) (10 17 :AROMATIC) (9 18 :AROMATIC) (8 19 1) (6 10 1) (5 9 2) (4 10 :AROMATIC) (3 18 1) (2 19 2) (1 15 1) (1 16 1 :UP))
STRUCTURE-ATOMS (C O N N O N O O C C N C O O C C N C P O C C O) (C O N N O N O O C C N C O O C C N C P O C H C O)
DIAMINONONANOATE 7,8-diaminopelargonate ATOM-CHARGES ((13 1) (12 1) (10 -1)) NIL
DISPLAY-COORDS-2D ((1727 2333) (1727 3158) (2441 1921) (3156 2333) (3870 1921) (4585 2333) (5300 1921) (6014 2333) (6728 1921) (7442 2335) (6725 1096) (2441 1096) (1012 1921)) ((1570 2121) (1570 2871) (2219 1746) (2869 2121) (3518 1746) (4168 2121) (4818 1746) (5467 2121) (6116 1746) (6765 2123) (6114 996) (2219 996) (920 1746))
DIHYDRO-NEO-PTERIN 7,8-dihydro-D-neopterin AROMATIC-RINGS NIL (13 10 14 15 16 19)
DISPLAY-COORDS-2D ((0 0) (13611 -26113) (66286 -15158) (50460 -4757) (41607 -28660) (59755 -20582) (34967 -5531) (28108 -17594) (13611 -1437) (28108 -1437) (34967 -13611) (6417 -5531) (20692 -5531) (20692 -13611) (13611 -17594) (50460 -13279) (41607 -20582) (6417 -13611)) ((1447 -28355) (0 0) (22216 -42622) (108193 -24741) (82362 -7765) (67911 -46779) (97534 -33595) (57074 -9027) (45879 -28718) (22216 -2346) (45879 -2346) (57074 -22216) (10474 -9027) (33774 -9027) (33774 -22216) (22216 -28718) (82362 -21674) (67911 -33595) (10474 -22216))
STRUCTURE-BONDS ((16 17 1) (18 15 1) (15 14 1) (14 13 2) (12 18 1) (11 17 1) (10 13 1) (13 9 1) (9 12 2) (8 14 1) (8 11 2) (7 11 1) (7 10 1) (6 16 1) (17 5 1 :DOWN) (16 4 1 :UP) (3 6 1) (2 15 2) (1 12 1)) ((17 18 1) (19 16 :AROMATIC) (16 15 :AROMATIC) (15 14 :AROMATIC) (13 19 :AROMATIC) (12 18 1) (11 14 1) (14 10 :AROMATIC) (10 13 :AROMATIC) (9 15 1) (9 12 2) (8 12 1) (8 11 1) (7 17 1) (18 6 1 :DOWN) (17 5 1 :UP) (4 7 1) (3 16 2) (2 13 1) (1 19 1))
STRUCTURE-ATOMS (N O O O O C C N N N C C C C C C C N) (H N O O O O C C N N N C C C C C C C N)
DIHYDRO-SPHINGOSINE sphinganine ATOM-CHARGES (2 1) NIL
DISPLAY-COORDS-2D ((0 -1244) (11474 -2072) (12916 -1244) (10761 0) (713 -829) (1426 -1244) (2139 -829) (2868 -1244) (3581 -829) (4294 -1244) (5024 -829) (5737 -1244) (6450 -829) (7163 -1244) (7892 -829) (8606 -1244) (9318 -829) (12204 -829) (10048 -1244) (11474 -1244) (10761 -829)) ((0 -2117) (19532 -3528) (21987 -2117) (18318 0) (1214 -1411) (2427 -2117) (3641 -1411) (4883 -2117) (6096 -1411) (7310 -2117) (8552 -1411) (9766 -2117) (10979 -1411) (12193 -2117) (13435 -1411) (14649 -2117) (15862 -1411) (20774 -1411) (17104 -2117) (19532 -2117) (18318 -1411))
DIHYDROLIPOAMIDE dihydrolipoamide DISPLAY-COORDS-2D ((55400 -16263) (50898 -2752) (2516 -15426) (10895 -15426) (0 -7572) (35189 -7884) (27334 -10506) (41370 -13328) (6700 -2752) (21259 -4955) (49224 -10818) (13405 -7572)) ((2831 0) (9402 -2760) (8638 -467) (427 -2618) (1849 -2618) (0 -1285) (5972 -1338) (4639 -1783) (7021 -2262) (1137 -467) (3608 -841) (8354 -1836) (2275 -1285))
STRUCTURE-BONDS ((12 10 1 :DOWN) (9 12 1) (8 11 1) (7 10 1) (6 8 1) (6 7 1) (5 9 1) (4 12 1) (3 5 1) (2 11 2) (1 11 1)) ((13 11 1 :DOWN) (10 13 1) (9 12 1) (8 11 1) (7 9 1) (7 8 1) (6 10 1) (5 13 1) (4 6 1) (3 12 2) (2 12 1) (13 1 1 :UP))
STRUCTURE-ATOMS (N O S S C C C C C C C C) (H N O S S C C C C C C C C)
DIHYDRONEOPTERIN-P dihydroneopterin phosphate AROMATIC-RINGS NIL (16 12 17 18 19 22)
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((0 0) (13253 -25431) (67457 -38791) (49137 -4633) (40517 -29848) (76723 -29848) (67457 -20906) (34051 -5386) (58187 -20041) (27371 -17133) (13253 -1398) (27371 -1398) (58187 -29848) (34051 -13253) (6250 -5386) (20149 -5386) (20149 -13253) (13253 -17133) (49137 -12930) (40517 -20041) (6250 -13253) (67457 -29848)) ((1397 -27467) (0 0) (21517 -41288) (109519 -62979) (79775 -7522) (65780 -48460) (124562 -48460) (109519 -33941) (55283 -8744) (94469 -32537) (44437 -27816) (21517 -2270) (44437 -2270) (94469 -48460) (55283 -21517) (10147 -8744) (32712 -8744) (32712 -21517) (21517 -27816) (79775 -20993) (65780 -32537) (10147 -21517) (109519 -48460))
STRUCTURE-BONDS ((19 20 1) (21 18 1) (18 17 1) (17 16 2) (15 21 1) (14 20 1) (13 22 1) (12 16 1) (16 11 1) (11 15 2) (10 17 1) (10 14 2) (9 19 1) (9 13 1) (8 14 1) (8 12 1) (7 22 1) (6 22 1) (20 5 1 :DOWN) (19 4 1 :UP) (3 22 2) (2 18 2) (1 15 1)) ((20 21 1) (22 19 :AROMATIC) (19 18 :AROMATIC) (18 17 :AROMATIC) (16 22 :AROMATIC) (15 21 1) (14 23 1) (13 17 1) (17 12 :AROMATIC) (12 16 :AROMATIC) (11 18 1) (11 15 2) (10 20 1) (10 14 1) (9 15 1) (9 13 1) (8 23 1) (7 23 1) (21 6 1 :DOWN) (20 5 1 :UP) (4 23 2) (3 19 2) (2 16 1) (1 22 1))
STRUCTURE-ATOMS (N O O O O O O C C N N N O C C C C C C C N P) (H N O O O O O O C C N N N O C C C C C C C N P)
DIHYDRONEOPTERIN-P3 7,8-dihydroneopterin triphosphate AROMATIC-RINGS NIL (15 23 24 25 17 22)
ATOM-CHARGES ((8 -1) (7 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((0 0) (1429 -2475) (5001 -412) (4287 -2475) (10542 -2046) (11376 -1221) (7261 -2055) (8906 -2047) (3572 -412) (5716 -1650) (2858 -1650) (1429 0) (2858 0) (714 -1238) (6430 -1238) (9726 -1222) (8080 -1224) (3572 -1238) (714 -412) (2143 -412) (2143 -1238) (1429 -1650) (5001 -1238) (4287 -1650) (10551 -1221) (7255 -1230) (8904 -1222) (7255 -405) (8904 -397) (10551 -396)) ((0 0) (2425 -4200) (17927 -672) (12332 -688) (15128 -674) (8487 -700) (7275 -4200) (17897 -3472) (19312 -2072) (12322 -3488) (15115 -3474) (6062 -700) (9700 -2800) (4850 -2800) (2425 0) (4850 0) (1212 -2100) (10912 -2100) (16512 -2073) (13712 -2077) (6062 -2100) (1212 -700) (3637 -700) (3637 -2100) (2425 -2800) (8487 -2100) (7275 -2800) (17912 -2072) (12312 -2088) (15112 -2074))
STRUCTURE-BONDS ((23 24 1) (22 21 1) (21 20 2) (18 24 1) (17 27 1) (17 26 1) (16 27 1) (16 25 1) (15 26 1) (14 22 1) (19 14 1) (13 20 1) (20 12 1) (12 19 2) (11 21 1) (11 18 2) (10 23 1) (10 15 1) (9 18 1) (9 13 1) (8 27 1) (7 26 1) (6 25 1) (5 25 1) (24 4 1 :DOWN) (23 3 1 :UP) (2 22 2) (1 19 1) (26 28 2) (27 29 2) (25 30 2)) ((26 27 1) (25 24 :AROMATIC) (24 23 :AROMATIC) (21 27 1) (20 30 1) (20 29 1) (19 30 1) (19 28 1) (18 29 1) (17 25 :AROMATIC) (22 17 :AROMATIC) (16 23 1) (23 15 :AROMATIC) (15 22 :AROMATIC) (14 24 1) (14 21 2) (13 26 1) (13 18 1) (12 21 1) (12 16 1) (11 30 1) (10 29 1) (9 28 1) (8 28 1) (27 7 1 :DOWN) (26 6 1 :UP) (5 30 2) (4 29 2) (3 28 2) (2 25 2) (1 22 1))
STRUCTURE-ATOMS (N O O O O O O O C C N N N N O O O C C C C C C C P P P O O O) (N O O O O O O O O O O C C N N N N O O O C C C C C C C P P P)
DIHYDROPTERIN-CH2OH-PP 6-hydroxymethyl-dihydropterin diphosphate ATOM-CHARGES ((19 -1) (18 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((4012 -14933) (4012 -23195) (-3064 -27371) (-3064 -10849) (-10232 -23195) (-17448 -27343) (-24666 -23229) (-24609 -14881) (-17392 -10734) (-10232 -14933) (11107 -27247) (18162 -23128) (26344 -23104) (26332 -14933) (26366 -31275) (34504 -23128) (42685 -23104) (50856 -23104) (42673 -14933) (42707 -31275) (-17434 -35514) (-31667 -10765)) ((4012 -14934) (4012 -23196) (-3064 -27372) (-3064 -10849) (-10232 -23196) (-17449 -27344) (-24667 -23230) (-24610 -14882) (-17393 -10734) (-10232 -14934) (11107 -27248) (18163 -23129) (26345 -23105) (26333 -14934) (26367 -31276) (34505 -23129) (42687 -23105) (50858 -23105) (42675 -14934) (42709 -31276) (-17435 -35515) (-31668 -10765))
DIHYDROSTERCULIC-ACID dihydrosterculate ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((58712 -48450) (-14804 -48450) (-8579 -43235) (-27590 -48450) (8075 -48450) (51815 -43235) (18842 -48450) (-40039 -48450) (-33814 -43235) (37852 -43235) (-46431 -43235) (31122 -48450) (25907 -43235) (-52656 -58880) (1851 -58376) (43067 -48450) (-21029 -43235) (-2187 -48450) (-52656 -48450) (13963 -43235) (-58880 -43235)) ((99714 -82286) (-25143 -82286) (-14571 -73429) (-46857 -82286) (13714 -82286) (88000 -73429) (32000 -82286) (-68000 -82286) (-57429 -73429) (64286 -73429) (-78857 -73429) (52857 -82286) (44000 -73429) (-89429 -100000) (3143 -99143) (73143 -82286) (-35714 -73429) (-3714 -82286) (-89429 -82286) (23714 -73429) (-100000 -73429))
DIHYDROXY-ACETONE-PHOSPHATE dihydroxyacetone phosphate ATOM-CHARGES ((8 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((14219 -23394) (-23394 -12614) (14219 -14296) (-9021 -4969) (-9021 -14067) (4587 -14296) (-16130 -18118) (23316 -14296) (14219 -5198) (-1834 -18118)) ((6078 -10000) (-10000 -5392) (6078 -6111) (-3856 -2124) (-3856 -6013) (1961 -6111) (-6895 -7745) (9967 -6111) (6078 -2222) (-784 -7745))
DIHYDROXY-BUTANONE-P L-3,4-dihydroxybutan-2-one-4-phosphate ATOM-CHARGES ((10 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-15625 -1995) (-8481 -6120) (-1336 -1995) (5809 -6120) (12954 -1995) (20098 -6120) (12954 6255) (5809 -14370) (-22770 2130) (-19750 -9139) (-11500 5150)) ((-10000 9962) (1863 1369) (-4335 380) (-2890 -4335) (7605 -4335) (1863 -4335) (-10000 -4335) (-10000 380) (-10000 5209) (1863 -10000) (-4335 5209))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (5 7 2) (4 8 1) (1 9 1) (1 10 1) (1 11 2)) ((11 9 2) (10 6 1) (9 8 1) (8 7 1) (7 4 1) (5 6 1) (4 6 1) (3 8 1) (2 6 2) (1 9 1))
STRUCTURE-ATOMS (P O C C C C O O O O O) (C O O O O P C C C O O)
DIHYDROXYNAPHTHOATE 1,4-dihydroxy-2-naphthoate ATOM-CHARGES (15 -1) NIL
STRUCTURE-BONDS ((1 2 1) (1 6 2) (1 8 1) (2 3 2) (3 4 1) (4 5 2) (5 6 1) (6 9 1) (9 7 2) (7 12 1) (12 8 2) (8 10 1) (9 11 1) (12 13 1) (13 14 2) (13 15 1)) ((1 2 2) (1 6 1) (1 8 1) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (6 9 1) (9 7 2) (7 12 1) (12 8 2) (8 10 1) (9 11 1) (12 13 1) (13 14 2) (13 15 1))
DIMETHYL-D-RIBITYL-LUMAZINE 6,7-dimethyl-8-(1-D-ribityl)lumazine ATOM-CHARGES (19 -1) NIL
DISPLAY-COORDS-2D ((4876 -10276) (12076 -6075) (-16729 -6075) (12076 -22730) (5025 -18529) (11927 26779) (-16729 -22578) (-30980 -6227) (19127 14477) (-2327 -22730) (11927 18678) (-16729 -30831) (-9526 -10276) (-2327 18529) (4876 14477) (-9526 -18529) (11927 2175) (-2175 -6075) (-23780 -18529) (4876 6227) (18978 30980) (-2175 2175) (-23780 -10276)) ((1574 -3317) (3898 -1961) (-5400 -1961) (3898 -7337) (1622 -5981) (3850 8644) (-5400 -7288) (-10000 -2010) (6174 4673) (-751 -7337) (3850 6029) (-5400 -9952) (-3075 -3317) (-751 5981) (1574 4673) (-3075 -5981) (3850 702) (-702 -1961) (-7676 -5981) (1574 2010) (6126 10000) (-702 702) (-7676 -3317))
DIOH-ISOVALERATE 2,3-dihydroxy-isovalerate ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((-2500 -228400) (755500 -1478300) (-760500 -655100) (-1478300 -248500) (755500 -655100) (-760500 -1478300) (1473300 -253500) (-2500 -1051700) (-760500 168200)) ((-1700 -154500) (511040 -1000000) (-514430 -443120) (-1000000 -168080) (511040 -443120) (-514430 -1000000) (996600 -171480) (-1700 -711380) (-514430 113750))
DOLICHOLP dolichyl-phosphate ATOM-CHARGES ((85 -1) (84 -1)) NIL
DISPLAY-COORDS-2D ((287060 90000) (215620 131250) (144180 90000) (215620 213740) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -239990) (-70160 -363740) (-70160 -281240) (1280 -404990) (-141610 -404990) (-427390 -734980) (-355940 -776230) (-498840 -776230) (-427390 -652480) (-213050 -528730) (-141610 -487490) (-213050 -611230) (-141610 -652480) (-284490 -652480) (-355940 -611230) (-641720 -776230) (-570270 -734980) (-641720 -858730) (-570270 -899970) (-713170 -899970) (-784610 -858730) (-856060 -899970) (-856060 -982470) (-784610 -1023720) (-927500 -1023720) (-1070390 -1023720) (-998950 -982470) (-1070390 -1106220) (-998950 -1147470) (-1141840 -1147470) (-1213290 -1106220) (-1284720 -1147470) (-1284720 -1229960) (-1213290 -1271210) (-1356170 -1271210) (-1427620 -1229960) (-1499070 -1271210) (-1499070 -1353710) (-1427620 -1394960) (-1570510 -1394960) (-1713400 -1394960) (-1641950 -1353710) (-1713400 -1477460) (-1641950 -1518710) (-1784840 -1518710) (-1927740 -1518710) (-1856290 -1477460) (-1927740 -1601200) (-1856290 -1642450) (-1999180 -1642450) (-2142070 -1642450) (-2070620 -1601200) (-2142070 -1724950) (-2070620 -1766200) (-2213520 -1766200) (-2356400 -1766200) (-2284960 -1724950) (-2356400 -1848700) (-2284960 -1889950) (-2427850 -1889950) (-2570740 -1889950) (-2499290 -1848700) (-2570740 -1972440) (-2499290 -2013690) (-2642180 -2013690) (-2713630 -1972440) (-2785070 -2013690) (-2856520 -1972440) (-2927970 -2013690) (-2856520 -1889950) (-2999400 -1972440) (-3070850 -2013690) (-3153350 -2013690) (-3153350 -2096190) (-3153350 -1931200) (-3235850 -2013690)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3235940 -2013750))
DOPAMINE dopamine AROMATIC-RINGS NIL (4 5 2 3 8 1)
ATOM-CHARGES (11 1) NIL
DISPLAY-COORDS-2D ((-334370 -163750) (-334370 1250) (-262920 -40000) (-405810 -122500) (-405810 -40000) (-477260 -163750) (-477260 1250) (-262920 -122500) (-191470 -163750) (-120030 -122500) (-120030 -40000)) ((-334380 -163750) (-334380 1250) (-262930 -40000) (-405820 -122500) (-405820 -40000) (-477270 -163750) (-477270 1250) (-262930 -122500) (-191480 -163750) (-120030 -122500) (-120030 -40000))
STRUCTURE-BONDS ((10 11 1) (9 10 1) (8 9 1) (5 7 1) (4 6 1) (8 3 1) (3 2 2) (2 5 1) (5 4 2) (1 8 2) (4 1 1)) ((10 11 1) (9 10 1) (8 9 1) (5 7 1) (4 6 1) (8 3 :AROMATIC) (3 2 :AROMATIC) (2 5 :AROMATIC) (5 4 :AROMATIC) (1 8 :AROMATIC) (4 1 :AROMATIC))
ENT-KAUR-16-EN-19-AL ent-kaur-16-en-19-al DISPLAY-COORDS-2D ((498770 -349830) (0 -81690) (144160 -329910) (149210 0) (75270 -39750) (1270 -247410) (287050 -412410) (1270 -164920) (72710 -288660) (215600 -371170) (215600 -123670) (287050 -164920) (363740 -217010) (358500 -288660) (422300 -318860) (358500 -371170) (144160 -164920) (215600 -288660) (72710 -123670) (144160 -247410) (287050 -247410)) ((239870 -134420) (365840 -340500) (829910 -582090) (0 -135920) (239870 -548940) (248280 0) (125240 -66140) (2110 -411670) (477620 -686210) (2110 -274410) (120990 -480310) (358740 -617590) (358740 -205770) (477620 -274410) (605240 -361080) (596510 -480310) (702680 -530560) (596510 -617590) (239870 -274410) (358740 -480310) (120990 -205770) (239870 -411670) (477620 -411670))
STRUCTURE-BONDS ((18 21 1) (18 20 1) (17 20 1) (17 19 1) (16 15 1 :UP) (14 21 1) (14 16 1) (21 13 1 :UP) (13 15 1) (12 21 1) (17 11 1 :DOWN) (11 12 1) (18 10 1 :DOWN) (9 20 1) (8 19 1) (7 16 1) (7 10 1) (6 9 1) (6 8 1) (19 5 1 :DOWN) (4 5 2) (20 3 1 :DOWN) (19 2 1 :UP) (1 15 2)) ((20 23 1) (20 22 1) (19 22 1) (19 21 1) (18 17 1 :UP) (16 23 1) (16 18 1) (23 15 1 :UP) (15 17 1) (14 23 1) (13 19 1) (13 14 1) (12 20 1) (11 22 1) (10 21 1) (9 18 1) (9 12 1) (8 11 1) (8 10 1) (21 7 1 :DOWN) (6 7 2) (22 5 1 :DOWN) (21 4 1 :UP) (3 17 2) (20 2 1 :UP) (19 1 1 :UP))
STRUCTURE-ATOMS (C C C O C C C C C C C C C C C C C C C C C) (H H C C C O C C C C C C C C C C C C C C C C C)
ENT-KAUR-16-EN-19-OL ent-kaur-16-en-19-ol DISPLAY-COORDS-2D ((4975 -3499) (714 -412) (1429 -3300) (1429 0) (0 -2475) (1429 -825) (2858 -4125) (2143 -3712) (2143 -1238) (0 -1650) (714 -2888) (2858 -1650) (3625 -2171) (3572 -2888) (4210 -3189) (3572 -3712) (1429 -1650) (2143 -2888) (714 -1238) (1429 -2475) (2858 -2475)) ((8442 -5938) (1212 -700) (2425 -5600) (2425 0) (0 -4200) (2425 -1400) (4850 -7000) (3637 -6300) (3637 -2100) (0 -2800) (1212 -4900) (4850 -2800) (6151 -3684) (6062 -4900) (7145 -5412) (6062 -6300) (2425 -2800) (3637 -4900) (1212 -2100) (2425 -4200) (4850 -4200))
ERGOSTEROL ergosterol DISPLAY-COORDS-2D ((7820 -3867) (8849 -2577) (7731 -1686) (4858 -4143) (2143 -2062) (4286 -3300) (0 0) (2858 0) (6702 -2976) (3572 -412) (6189 -3621) (714 -1238) (5071 -1395) (5556 -2062) (2858 -2475) (1429 -1650) (3572 -2888) (1429 0) (7519 -3099) (2143 -412) (3572 -1238) (8033 -2454) (5372 -3498) (714 -412) (2858 -1650) (4286 -1650) (5071 -2730) (2143 -1238) (4286 -2475)) ((51145 -22930) (75627 -17496) (102940 -50313) (149905 -77100) (135295 -59208) (131263 -98513) (87927 -77348) (38043 -37795) (75583 -59604) (0 0) (50897 -1261) (63488 -9070) (112365 -80876) (107327 -67775) (12846 -21923) (89691 -27209) (51145 -44598) (24942 -29477) (98010 -38801) (62737 -52158) (25700 -503) (38043 -8567) (63488 -23936) (135295 -74074) (126728 -84653) (93475 -63495) (12846 -8064) (51145 -31744) (75583 -31496) (88940 -50394) (38043 -23177) (75583 -45604))
STRUCTURE-BONDS ((27 29 1) (26 29 1) (25 28 1) (23 27 1) (21 26 1) (21 25 1) (20 28 1) (19 22 1) (18 24 1) (18 20 1) (17 29 1) (16 28 1) (15 25 1) (15 17 1) (14 27 1) (13 26 1) (13 14 1) (12 24 1) (12 16 1) (11 23 1) (10 21 2) (9 19 1) (9 11 2) (8 20 2) (8 10 1) (24 7 1 :UP) (29 6 1 :UP) (28 5 1 :UP) (23 4 1 :DOWN) (3 22 1) (2 22 1) (19 1 1 :DOWN)) ((30 32 1) (29 32 1) (28 31 1) (26 30 1) (24 25 1) (23 29 1) (23 28 1) (22 31 1) (21 27 1) (21 22 1) (20 32 1) (19 30 1) (18 31 1) (17 28 1) (17 20 1) (16 29 1) (16 19 1) (15 27 1) (15 18 1) (14 26 1) (13 25 1) (13 14 2) (12 23 2) (11 22 2) (11 12 1) (27 10 1 :UP) (32 9 1 :UP) (31 8 1 :UP) (26 7 1 :DOWN) (25 6 1 :DOWN) (5 24 1) (4 24 1) (30 3 1 :DOWN) (29 2 1 :DOWN) (28 1 1 :DOWN))
STRUCTURE-ATOMS (C C C C C C O C C C C C C C C C C C C C C C C C C C C C C) (H H H C C C C C C O C C C C C C C C C C C C C C C C C C C C C C)
ETHANOL-AMINE ethanolamine ATOM-CHARGES (1 1) NIL
DISPLAY-COORDS-2D ((-1097 -782) (330 -601) (1094 -920) (-330 -1097)) ((-10000 -7129) (3003 -5478) (9967 -8383) (-3003 -10000))
ETHYLENE-CMPD ethylene DISPLAY-COORDS-2D ((49446 1143) (57696 1086)) ((54062 1250) (63082 1187))
ETOH ethanol DISPLAY-COORDS-2D ((2616 -6869) (-4062 -11079) (-11079 -6742)) ((2361 -6200) (9962 -6161) (-3666 -10000) (-10000 -6085))
STRUCTURE-BONDS ((3 2 1) (2 1 1)) ((4 3 1) (3 1 1) (2 1 1))
STRUCTURE-ATOMS (O C C) (O H C C)
FERULIC-ACID ferulate AROMATIC-RINGS NIL (9 12 7 8 13 14)
ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((-2705 -1188) (4440 2937) (4440 11187) (-2705 15312) (-9850 11187) (-9850 2937) (-2705 23560) (-16993 15312) (-24137 11187) (-2705 -9438) (-9850 -13563) (-9850 -21811) (-2705 -25936) (-16993 -25936)) ((21339000 -1000) (17862000 -46366000) (29478000 -38921000) (7144000 0) (15395000 -33000000) (7144000 -33000000) (0 -20625000) (0 -12375000) (14290000 -20625000) (21434000 -8250000) (21228000 -38833000) (7144000 -24750000) (7144000 -8250000) (14290000 -12375000))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 2) (5 6 1) (1 6 2) (4 7 1) (5 8 1) (8 9 1) (1 10 1) (10 11 2) (11 12 1) (12 13 2) (12 14 1)) ((1 10 1) (2 11 2) (3 11 1) (4 13 1) (5 6 2) (5 11 1) (6 12 1) (8 7 :AROMATIC) (7 12 :AROMATIC) (13 8 :AROMATIC) (12 9 :AROMATIC) (9 14 :AROMATIC) (10 14 1) (14 13 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C O O C C C C O O) (C O O O C C C C C O C C C C)
FORMALDEHYDE formaldehyde DISPLAY-COORDS-2D ((498600 -1200) (-326400 -1200)) ((688440 -1680) (-1000000 -1000000) (-450590 -1680) (-996650 996650))
STRUCTURE-BONDS ((2 1 2)) ((4 3 1) (3 1 2) (2 3 1))
STRUCTURE-ATOMS (O C) (O H C H)
FORMATE formate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((-810 -1780) (-810 6799) (6152 -5558) (-6643 -7614)) ((-1500 -3300) (-1500 12600) (11400 -10300) (-14000 -11900))
STRUCTURE-BONDS ((2 1 2) (3 1 1) (1 4 1)) ((2 1 2) (3 1 1) (4 1 1))
GAP D-glyceraldehyde-3-phosphate ATOM-CHARGES ((5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((0 -3237500) (2991500 -781200) (716000 -2827500) (2210600 0) (2210600 -1562200) (2900 -2412500) (721800 -1177400) (1445500 -781200) (718900 -2002400) (2210600 -781200)) ((242980 -410210) (0 -549350) (507620 -132560) (121490 -479780) (375100 0) (375100 -265080) (500 -409360) (122480 -199790) (245280 -132560) (121990 -339780) (375100 -132560))
STRUCTURE-BONDS ((8 10 1) (7 9 1) (7 8 1) (6 9 1) (5 10 1) (4 10 1) (9 3 1 :DOWN) (2 10 2) (1 6 2)) ((9 11 1) (8 10 1) (8 9 1) (7 10 1) (6 11 1) (5 11 1) (10 4 1 :DOWN) (3 11 2) (2 7 2) (10 1 1 :UP))
STRUCTURE-ATOMS (O O O O O C C O C P) (H O O O O O C C O C P)
GERANYL-PP geranyl-diphosphate ATOM-CHARGES ((15 -1) (14 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((12140 -35206) (-4680 -34732) (20710 -26955) (38957 -35206) (-11822 -38859) (38957 -43459) (20710 -35206) (-33243 -34732) (2937 -39494) (-47371 -34732) (-40227 -38859) (-11822 -47112) (29119 -35206) (38957 -26955) (47210 -35206) (20710 -43459) (-18962 -34732) (-40227 -47112) (-26106 -38859)) ((-8358 -35210) (8464 -34736) (-16928 -26957) (-35176 -35210) (15608 -38862) (-35176 -43462) (-16928 -35210) (37031 -34736) (847 -39497) (51158 -34736) (44014 -38862) (15608 -47115) (-25337 -35210) (-35176 -26957) (-43429 -35210) (-16928 -43462) (22748 -34736) (44014 -47115) (29892 -38862))
GLC-D-LACTONE glucono-δ-lactone DISPLAY-COORDS-2D ((8387 24066) (8387 32363) (15492 36556) (22688 32363) (22688 24066) (15492 19964) (15469 11760) (1262 36431) (1281 19964) (29782 19944) (15469 44760) (36899 24028)) ((7667 22000) (7667 29584) (14162 33417) (20740 29584) (20740 22000) (14162 18250) (14141 10750) (1154 33303) (1171 18250) (27225 18232) (14141 40917) (33731 21965))
GLUCURONATE D-glucuronate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((714 -3300) (0 -2062) (3572 -2475) (3572 -825) (2143 0) (714 -825) (2143 -2475) (714 -2475) (2858 -2062) (2858 -1238) (2143 -825) (1429 -1238) (1429 -2062)) ((1212 -5600) (0 -3500) (6062 -4200) (6062 -1400) (3637 0) (1212 -1400) (3637 -4200) (1212 -4200) (4850 -3500) (4850 -2100) (3637 -1400) (2425 -2100) (2425 -3500))
GLUTAMATE-1-SEMIALDEHYDE glutamate-1-semialdehyde ATOM-CHARGES ((8 1) (6 -1)) NIL
DISPLAY-COORDS-2D ((362 3089) (1077 2676) (1791 3089) (2506 2676) (3220 3089) (3241 3956) (3934 2674) (1077 1851) (-352 2676)) ((329 2808) (979 2433) (1628 2808) (2278 2433) (2927 2808) (2946 3596) (3576 2431) (979 1683) (-320 2433) (329 3558))
STRUCTURE-BONDS ((1 9 2) (2 8 1 :UP) (4 5 1) (5 7 2) (5 6 1) (3 4 1) (2 3 1) (1 2 1)) ((1 10 1) (1 9 2) (2 8 1 :UP) (4 5 1) (5 7 2) (5 6 1) (3 4 1) (2 3 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C O O N O) (C C C C C O O N O H)
GLYCERALD D-glyceraldehyde DISPLAY-COORDS-2D ((-7143000 1565000) (2000 -2560000) (7147000 1565000) (14292001 -2560000) (21434000 1565000) (14292001 -10810000) (7147000 9815000)) ((99661 -41356) (-50508 -13559) (-678 -100000) (50169 -13559) (-678 -43051) (-100000 -42034))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (4 6 2) (3 7 1 :DOWN)) ((6 2 1) (5 4 1) (4 1 2) (3 5 1) (2 5 1))
STRUCTURE-ATOMS (O C C C H O O) (O C O C C O)
GLYCEROL-3P sn-glycerol-3-phosphate ATOM-CHARGES ((10 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((630 -2337) (1344 -1925) (2058 -2337) (2773 -1925) (3487 -2337) (2030 -3587) (3487 -3162) (4312 -3162) (3487 -3987) (2662 -3162)) ((6322 -2518) (0 -2320) (2947 0) (6019 -4546) (3971 -4190) (878 -1181) (2936 -2205) (4337 -2205) (2122 -1181) (5162 -3375))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (3 6 1 :UP) (5 7 1) (7 8 2) (7 9 1) (7 10 1)) ((8 10 1) (7 9 1) (7 8 1) (6 9 1) (5 10 1) (4 10 1) (9 3 1 :UP) (2 6 1) (1 10 2))
STRUCTURE-ATOMS (O C C C O O P O O O) (O O O O O C C O C P)
GLYCOLALDEHYDE glycolaldehyde DISPLAY-COORDS-2D ((1086 -574) (-338 -686) (392 -1071) (-1089 -1089)) ((9967 -5267) (-3100 -6300) (3600 -9833) (-10000 -10000))
GLYCOLLATE glycolate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((3551 -6297) (-3586 -10437) (3551 1587) (10401 -10223) (-10437 -6511)) ((3402 -6034) (-3436 -10000) (3402 1521) (9966 -9795) (-10000 -6239))
GLYOX glyoxylate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-4087 -1152) (4142 -1152) (-8174 6062) (8283 -8311) (-8311 -8283)) ((-4918 -1386) (9934 7261) (4984 -1386) (-9835 7294) (9967 -10000) (-10000 -9967))
STRUCTURE-BONDS ((5 1 1) (4 2 2) (3 1 2) (2 1 1)) ((6 1 1) (5 3 2) (4 1 2) (3 1 1) (2 3 1))
STRUCTURE-ATOMS (C C O O O) (C H C O O O)
HEXANAL hexanal DISPLAY-COORDS-2D ((1439 -1340) (2135 -951) (0 -1340) (-2141 -942) (-715 -929) (724 -929) (-1448 -1340)) ((672 -626) (-676 -1000) (997 -444) (0 -626) (-1000 -440) (-334 -434) (338 -434) (-676 -626))
STRUCTURE-BONDS ((7 4 2) (6 3 1) (5 7 1) (3 5 1) (2 1 1) (1 6 1)) ((8 5 2) (7 4 1) (6 8 1) (4 6 1) (3 1 1) (2 8 1) (1 7 1))
STRUCTURE-ATOMS (C C C O C C C) (C H C C O C C C)
HISTIDINAL histidinal AROMATIC-RINGS NIL (7 3 9 1 12)
ATOM-CHARGES (4 1) NIL
DISPLAY-COORDS-2D ((-6104 -604) (22000 -9994) (-22067 -604) (7713 -7244) (-537 -16500) (-22067 -10665) (-14018 5634) (7713 -16500) (15293 -16500) (-6104 -10665)) ((-27660 -2736) (99696 -45289) (-100000 -2736) (34954 -32827) (34954 -100000) (-2432 -74772) (-100000 -48328) (-62918 62614) (-63526 25532) (34954 -74772) (69301 -74772) (-27660 -48328))
STRUCTURE-BONDS ((10 6 1) (9 8 1) (8 4 1) (7 1 1) (6 3 2) (5 8 1) (5 10 1) (3 7 1) (2 9 2) (1 10 2)) ((12 7 :AROMATIC) (11 10 1) (10 5 1) (10 4 1) (9 1 :AROMATIC) (8 9 1) (7 3 :AROMATIC) (6 10 1) (6 12 1) (3 9 :AROMATIC) (2 11 2) (1 12 :AROMATIC))
STRUCTURE-ATOMS (C O C N C N N C C C) (C O C N H C N H N C C C)
HISTIDINOL histidinol AROMATIC-RINGS NIL (7 2 10 1 3)
ATOM-CHARGES (7 1) NIL
DISPLAY-COORDS-2D ((7800 -17319) (21372 -13388) (7800 -8906) (-5957 -16766) (-13881 -19715) (15415 -5772) (-5957 -8597) (-21434 -16397) (15600 -21434) (797 -20084)) ((3639 -8080) (9971 -6246) (3639 -4155) (-2779 -7822) (7192 401) (-6476 -9198) (7192 -2693) (-2779 -4011) (-10000 -7650) (7278 -10000) (372 -9370))
STRUCTURE-BONDS ((10 1 1) (9 1 1) (8 5 1) (7 4 1) (6 2 1) (5 4 1) (4 10 1) (3 6 1) (2 9 2) (1 3 2)) ((11 1 1) (10 1 :AROMATIC) (9 6 1) (8 4 1) (7 2 :AROMATIC) (6 4 1) (5 7 1) (4 11 1) (3 7 :AROMATIC) (2 10 :AROMATIC) (1 3 :AROMATIC))
STRUCTURE-ATOMS (C C C C C N N O N C) (C C C C H C N N O N C)
HMP hydroxymethylpyrimidine AROMATIC-RINGS NIL (2 3 4 5 6 1)
DISPLAY-COORDS-2D ((7906 -14350) (7906 -22668) (15031 -26873) (22246 -22668) (22246 -14350) (15031 -10237) (29359 -10217) (762 -26747) (-6342 -22600) (15008 -35099)) ((7208 -13083) (7208 -20667) (13704 -24500) (20282 -20667) (20282 -13083) (13704 -9333) (26767 -9315) (695 -24386) (-5782 -20605) (13683 -32000))
STRUCTURE-BONDS ((3 10 1) (8 9 1) (2 8 1) (5 7 1) (6 5 2) (5 4 1) (4 3 2) (3 2 1) (2 1 2) (1 6 1)) ((3 10 1) (8 9 1) (2 8 1) (5 7 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 6 :AROMATIC))
HOMOGENTISATE homogentisate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-15804 -18457) (23524 -22799) (-1567 -18457) (16044 -8726) (-1567 -10254) (16044 -17735) (-15804 -10254) (-8646 -6152) (7761 -23604) (-23604 -22960) (6232 -5751) (-8646 -22560)) ((-15805 -18458) (23526 -22801) (-1567 -18458) (16045 -8727) (-1567 -10255) (16045 -17736) (-15805 -10255) (-8647 -6152) (7762 -23606) (-23606 -22962) (6232 -5751) (-8647 -22561))
STRUCTURE-BONDS ((12 3 2) (11 5 1) (10 1 1) (9 3 1) (8 7 1) (5 8 2) (7 1 2) (6 9 1) (3 5 1) (4 6 2) (2 6 1) (1 12 1)) ((12 3 1) (11 5 1) (10 1 1) (9 3 1) (8 7 2) (5 8 1) (7 1 1) (6 9 1) (3 5 2) (4 6 2) (2 6 1) (1 12 2))
HYDROGEN-MOLECULE H2 DISPLAY-COORDS-2D ((-414 -414) (412 -414)) ((-1000 -1000) (995 -1000))
HYDROGEN-PEROXIDE hydrogen peroxide DISPLAY-COORDS-2D ((412 -413) (-413 -413)) ((997 -1000) (-1000 -1000))
HYDROXY-METHYL-BUTENYL-DIP 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate ATOM-CHARGES ((15 -1) (6 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((77340 -226870) (77340 -144370) (-239250 -309370) (77340 -309370) (-309370 -116530) (308340 -226870) (225840 -226870) (-85590 -226870) (-309370 -184590) (155720 -226870) (-239250 -226870) (-2060 -226870) (225840 -144370) (-166030 -176340) (225840 -309370)) ((25000 -73333) (25000 -46667) (-77333 -100000) (25000 -100000) (-100000 -37667) (99667 -73333) (73000 -73333) (-27667 -73333) (-100000 -59667) (50333 -73333) (-77333 -73333) (-667 -73333) (73000 -46667) (-53667 -57000) (73000 -100000))
HYDROXYMETHYLBILANE hydroxymethylbilane AROMATIC-RINGS NIL ((12 13 10 29 11) (14 15 16 30 17) (6 5 8 28 7) (4 3 2 31 1))
ATOM-CHARGES ((59 -1) (55 -1) (52 -1) (50 -1) (48 -1) (45 -1) (35 -1) (33 -1)) NIL
STRUCTURE-BONDS ((60 61 1) (57 58 2) (57 59 1) (42 57 1) (54 55 1) (54 56 2) (53 54 1) (44 45 1) (44 46 2) (43 44 1) (41 49 2) (41 50 1) (40 41 1) (39 52 1) (39 51 2) (38 47 2) (38 48 1) (37 38 1) (36 39 1) (27 34 2) (27 35 1) (26 27 1) (25 26 1) (24 33 1) (24 32 2) (23 24 1) (22 23 1) (6 22 1) (5 42 1) (13 43 1) (21 37 1) (12 21 1) (15 40 1) (20 36 1) (14 20 1) (4 53 1) (3 25 1) (17 19 1) (17 30 1) (16 18 1) (30 16 1) (16 15 2) (14 17 2) (15 14 1) (13 12 1) (11 18 1) (12 11 2) (11 29 1) (10 60 1) (10 13 2) (29 10 1) (1 19 1) (28 8 1) (7 9 1) (7 28 1) (6 7 2) (8 5 2) (5 6 1) (2 9 1) (3 4 1) (2 3 2) (31 2 1) (4 1 2) (1 31 1)) ((60 61 1) (57 58 2) (57 59 1) (42 57 1) (54 55 1) (54 56 2) (53 54 1) (44 45 1) (44 46 2) (43 44 1) (41 49 2) (41 50 1) (40 41 1) (39 52 1) (39 51 2) (38 47 2) (38 48 1) (37 38 1) (36 39 1) (27 34 2) (27 35 1) (26 27 1) (25 26 1) (24 33 1) (24 32 2) (23 24 1) (22 23 1) (6 22 1) (5 42 1) (13 43 1) (21 37 1) (12 21 1) (15 40 1) (20 36 1) (14 20 1) (4 53 1) (3 25 1) (17 19 1) (17 30 :AROMATIC) (16 18 1) (30 16 :AROMATIC) (16 15 :AROMATIC) (14 17 :AROMATIC) (15 14 :AROMATIC) (13 12 :AROMATIC) (11 18 1) (12 11 :AROMATIC) (11 29 :AROMATIC) (10 60 1) (10 13 :AROMATIC) (29 10 :AROMATIC) (1 19 1) (28 8 :AROMATIC) (7 9 1) (7 28 :AROMATIC) (6 7 :AROMATIC) (8 5 :AROMATIC) (5 6 :AROMATIC) (2 9 1) (3 4 :AROMATIC) (2 3 :AROMATIC) (31 2 :AROMATIC) (4 1 :AROMATIC) (1 31 :AROMATIC))
HYDRPHENYLAC-CPD (4-hydroxyphenyl)acetaldehyde AROMATIC-RINGS NIL (4 5 6 7 8 3)
DISPLAY-COORDS-2D ((-2894 -13837) (-19901 -941) (-19901 7423) (-12791 11606) (-5543 7423) (-5543 -941) (-12791 -5123) (-12791 -13350) (-5682 -17531) (-12791 19901)) ((-1454 -6953) (-1699 -9965) (-10000 -473) (-10000 3730) (-6427 5832) (-2785 3730) (-2785 -473) (-6427 -2574) (-6427 -6708) (-2855 -8809) (-6427 10000))
STRUCTURE-BONDS ((8 9 1) (7 6 2) (7 8 1) (6 5 1) (5 4 2) (4 3 1) (4 10 1) (3 2 2) (2 7 1) (1 9 2)) ((10 2 1) (9 10 1) (8 7 :AROMATIC) (8 9 1) (7 6 :AROMATIC) (6 5 :AROMATIC) (5 4 :AROMATIC) (5 11 1) (4 3 :AROMATIC) (3 8 :AROMATIC) (1 10 2))
STRUCTURE-ATOMS (O C C C C C C C C O) (O H C C C C C C C C O)
IMIDAZOLE-ACETOL-P imidazole acetol-phosphate AROMATIC-RINGS NIL (14 2 8 1 9)
ATOM-CHARGES ((12 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((1733 -1208) (3101 -1670) (-2292 -3110) (329 -2008) (-2292 -2292) (-2292 -1475) (329 -1191) (2497 -897) (1733 -2061) (1013 -2346) (-453 -2292) (-3110 -2292) (2523 -2479) (-1519 -2292)) ((55714 -38857) (99714 -53714) (-73714 -100000) (10571 -64571) (-73714 -73714) (-73714 -47429) (10571 -38286) (80286 -28857) (55714 -66286) (32571 -75429) (-14571 -73714) (80286 -1714) (-100000 -73714) (81143 -79714) (-48857 -73714))
STRUCTURE-BONDS ((14 5 1) (13 9 1) (12 5 1) (11 14 1) (10 4 1) (9 10 1) (9 1 2) (8 2 1) (7 4 2) (6 5 2) (4 11 1) (3 5 1) (2 13 2) (1 8 1)) ((15 5 1) (14 9 :AROMATIC) (13 5 1) (12 8 1) (11 15 1) (10 4 1) (9 10 1) (9 1 :AROMATIC) (8 2 :AROMATIC) (7 4 2) (6 5 2) (4 11 1) (3 5 1) (2 14 :AROMATIC) (1 8 :AROMATIC))
STRUCTURE-ATOMS (C C O C P O O N C C C O N O) (C C O C P O O N C C C H O N O)
IMINOASPARTATE α-iminosuccinate ATOM-CHARGES ((6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((837 -3349) (7982 -7474) (15127 -3349) (22269 -7474) (29414 -3349) (-6308 -7474) (837 4901) (15127 4901) (22269 -15724)) ((-2554 -5046) (7508 -5046) (-5046 -738) (2462 -5046) (9969 -738) (-10000 -738) (2462 -10000) (9969 -9354) (-2554 3569))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (1 6 1) (1 7 2) (3 8 2) (4 9 2)) ((9 3 1) (8 2 1) (6 3 2) (5 2 2) (4 7 2) (4 1 1) (3 1 1) (2 4 1))
STRUCTURE-ATOMS (C C C C O O O N O) (C C C C O O N O O)
INDOLEYL-CPD indole-3-acetonitrile AROMATIC-RINGS NIL ((10 11 1 12 9) (6 7 9 10 8 5))
DISPLAY-COORDS-2D ((3264 16503) (16958 4625) (9067 2449) (25208 7165) (-25299 8253) (-25299 16503) (-18225 20765) (-18225 4081) (-10972 16503) (-10972 8253) (3264 8253) (-3807 20674)) ((1290 6523) (6703 1828) (3584 968) (9964 2832) (-10000 3262) (-10000 6523) (-7204 8208) (-7204 1613) (-4337 6523) (-4337 3262) (1290 3262) (-1505 8172) (-1541 10000))
STRUCTURE-BONDS ((12 1 1) (11 3 1) (11 10 1) (10 9 1) (9 12 1) (9 7 2) (8 10 2) (7 6 1) (6 5 2) (5 8 1) (3 2 1) (2 4 3) (1 11 2)) ((13 12 1) (12 1 :AROMATIC) (11 3 1) (11 10 :AROMATIC) (10 9 :AROMATIC) (9 12 :AROMATIC) (9 7 :AROMATIC) (8 10 :AROMATIC) (7 6 :AROMATIC) (6 5 :AROMATIC) (5 8 :AROMATIC) (3 2 1) (2 4 3) (1 11 :AROMATIC))
STRUCTURE-ATOMS (C C C N C C C C C C C N) (C C C N C C C C C C C N H)
INDOLE_ACETALDEHYDE indole acetaldehyde AROMATIC-RINGS NIL ((10 4 9 8 1 2) (6 2 10 12 5))
DISPLAY-COORDS-2D ((-16776 1169) (-9764 5157) (23927 -3712) (-16776 17395) (4675 13407) (4675 5157) (23927 5363) (-23997 5157) (-23997 13407) (-9764 13407) (15471 10177) (-2613 17395)) ((-6991 487) (-4069 2149) (9971 -1547) (-6991 7249) (1948 5587) (1948 2149) (9971 2235) (-10000 2149) (-10000 5587) (-4069 5587) (6447 4241) (-1089 7249) (-1146 10000))
STRUCTURE-BONDS ((12 10 1) (11 6 1) (10 4 1) (9 8 1) (8 1 2) (7 11 1) (6 5 2) (5 12 1) (4 9 2) (3 7 2) (2 10 2) (2 6 1) (1 2 1)) ((12 13 1) (12 10 :AROMATIC) (11 6 1) (10 4 :AROMATIC) (9 8 :AROMATIC) (8 1 :AROMATIC) (7 11 1) (6 5 :AROMATIC) (5 12 :AROMATIC) (4 9 :AROMATIC) (3 7 2) (2 10 :AROMATIC) (2 6 :AROMATIC) (1 2 :AROMATIC))
STRUCTURE-ATOMS (C C O C C C C C C C C N) (C C O C C C C C C C C N H)
INDOLE_PYRUVATE indole-3-pyruvate AROMATIC-RINGS NIL ((14 15 7 3 4) (5 16 12 8 7 3))
ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((23282 16001) (-17080 11866) (-3056 11866) (-24271 7821) (16001 2968) (-17080 19957) (-24271 24001) (31283 11866) (16001 11956) (7730 16901) (-31374 19957) (23282 25080) (-3056 19957) (-10068 24001) (-31374 11866)) ((7421 5100) (-3209 10000) (-5444 3782) (-974 3782) (-7736 2493) (5100 946) (-5444 6361) (-7736 7650) (9971 3782) (5100 3811) (2464 5387) (-10000 6361) (7421 7994) (-974 6361) (-3209 7650) (-10000 3782))
STRUCTURE-BONDS ((15 11 1) (14 13 1) (13 3 2) (12 1 2) (11 7 2) (10 3 1) (9 10 1) (8 1 1) (7 6 1) (6 14 1) (6 2 2) (5 9 2) (4 15 2) (3 2 1) (2 4 1) (1 9 1)) ((16 12 :AROMATIC) (15 2 1) (15 14 :AROMATIC) (14 4 :AROMATIC) (13 1 2) (12 8 :AROMATIC) (11 4 1) (10 11 1) (9 1 1) (8 7 :AROMATIC) (7 15 :AROMATIC) (7 3 :AROMATIC) (6 10 2) (5 16 :AROMATIC) (4 3 :AROMATIC) (3 5 :AROMATIC) (1 10 1))
STRUCTURE-ATOMS (C C C C O C C O C C C O C N C) (C H C C C O C C O C C C O C N C)
ISOCHORISMATE isochorismate ATOM-CHARGES ((14 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((2080 3289) (2080 4123) (2794 4544) (3517 4123) (3517 3289) (2794 2877) (2791 2053) (3506 1640) (2074 1645) (4230 2875) (4232 4534) (4234 5358) (3520 5772) (2807 5358) (3525 6596) (4948 5768)) ((1892 2992) (1892 3750) (2541 4133) (3199 3750) (3199 2992) (2541 2617) (2539 1867) (3189 1492) (1887 1496) (3848 2615) (3849 4124) (3851 4874) (3202 5250) (2553 4874) (3206 6000) (4501 5247))
KDO 3-deoxy-D-manno-octulosonate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((23100 -1741) (23100 6509) (30245 -5866) (15956 -5866) (31065 10208) (17267 12342) (17234 20579) (17234 28829) (17234 37079) (17234 45329) (8984 20579) (8984 28829) (25484 37079) (25484 45329) (17234 53579) (25484 20596) (25484 28829) (8984 37079) (8984 45329) (24379 57704)) ((21000 -1583) (21000 5917) (27495 -5333) (14505 -5333) (28500 5917) (15697 11220) (15667 18708) (15667 26208) (15667 33708) (15667 41208) (8167 18708) (8167 26208) (23167 33708) (23167 41208) (15667 48708) (9171 52458))
STRUCTURE-BONDS ((10 15 1) (10 14 1 :UP) (9 13 1 :UP) (8 12 1 :UP) (7 11 1 :UP) (9 10 1) (8 9 1) (7 8 1) (6 7 1) (2 6 1) (2 5 2) (1 4 2) (1 3 1) (1 2 1) (7 16 1 :UP) (8 17 1 :UP) (9 18 1 :UP) (10 19 1 :UP) (15 20 1)) ((15 16 1) (10 15 1) (10 14 1) (9 13 1) (8 12 1) (7 11 1) (9 10 1) (8 9 1) (7 8 1) (6 7 1) (2 6 1) (2 5 2) (1 4 2) (1 3 1) (1 2 1))
STRUCTURE-ATOMS (C C O O O C C C C C O O O O C H H H H O) (C C O O O C C C C C O O O O C O)
KDO-8P 3-deoxy-D-manno-octulosonate 8-P ATOM-CHARGES ((17 -1) (8 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-17490 -26070) (-8580 -33990) (-19800 21450) (-26895 33825) (-25740 7260) (-25740 -9570) (-25575 15510) (-660 -26070) (-25740 -1320) (-17490 7260) (-25740 -26070) (-8580 -26070) (-25740 -17820) (-17490 -1320) (-33990 -17820) (-19800 29700) (-12705 33825) (-11550 21450) (-8580 -18315) (-33990 -9570)) ((-51456 -76699) (-25243 -100000) (-58252 63107) (-79126 99515) (-75728 21359) (-75728 -28155) (-75243 45631) (-1942 -76699) (-75728 -3883) (-51456 21359) (-75728 -76699) (-25243 -76699) (-75728 -52427) (-51456 -3883) (-100000 -52427) (-58252 87379) (-37379 99515) (-33981 63107) (-25243 -53883) (-100000 -28155))
L-ARGININO-SUCCINATE L-arginino-succinate ATOM-CHARGES ((19 -1) (17 -1) (10 1) (9 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((26661 -5086) (33480 -21743) (-18836 -2851) (19283 -8663) (-26997 -8887) (19283 -14477) (12912 -24537) (-26997 -17160) (25991 -33592) (-18836 5422) (6651 -20513) (-11011 -7657) (19283 -21295) (11682 -3857) (-838 -24090) (25991 -25320) (6651 -12241) (4080 -7769) (-33592 -3969) (-2851 -3410)) ((79368 -15141) (99667 -64725) (-56073 -8486) (57404 -25790) (-80366 -26456) (57404 -43095) (38436 -73045) (-80366 -51082) (77371 -100000) (-56073 16140) (19800 -61065) (-32779 -22795) (57404 -63394) (34775 -11481) (-2496 -71714) (77371 -75374) (19800 -36439) (12146 -23128) (-100000 -11814) (-8486 -10150))
L-CANALINE L-canaline ATOM-CHARGES ((4 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((0 0) (714 -2888) (2143 -3712) (2858 -2475) (714 -1238) (1429 -1650) (714 -412) (2143 -2888) (1429 -2475)) ((0 0) (1212 -4900) (3637 -6300) (4850 -4200) (1212 -2100) (2425 -2800) (1212 -700) (3637 -4900) (2425 -4200))
L-CITRULLINE L-citrulline ATOM-CHARGES ((2 1) (1 -1)) NIL
DISPLAY-COORDS-2D ((-292070 -204350) (-144590 -292070) (216880 -163870) (-144590 -205320) (-215920 -77120) (-215920 -163870) (71330 -163870) (291110 -207240) (216880 -77120) (-1930 -205320) (-73260 -163870) (142660 -205320)) ((-100000 -69967) (-49505 -100000) (74257 -56106) (-49505 -70297) (-73927 -26403) (-73927 -56106) (24422 -56106) (99670 -70957) (74257 -26403) (-660 -70297) (-25083 -56106) (48845 -70297))
L-CYSTATHIONINE L-cystathionine ATOM-CHARGES ((13 -1) (11 1) (7 1) (4 -1)) NIL
DISPLAY-COORDS-2D ((1786 -2448) (-381 -2049) (345 -2448) (3265 -2448) (-1088 -2448) (-1841 -2049) (-1841 -1223) (-2558 -3273) (1088 -2049) (2530 -2049) (1786 -3273) (2530 -1223) (-3274 -2049) (-2558 -2448)) ((5457 -6260) (-1163 -7479) (1053 -6260) (9972 -6260) (-3324 -6260) (-5623 -7479) (-5623 -10000) (-7812 -3740) (3324 -7479) (7729 -7479) (5457 -3740) (7729 -10000) (-10000 -7479) (-7812 -6260))
STRUCTURE-BONDS ((14 6 1) (13 14 1) (12 10 2) (1 11 1 :DOWN) (9 1 1) (8 14 2) (6 7 1 :DOWN) (6 5 1) (5 2 1) (4 10 1) (3 9 1) (2 3 1) (1 10 1)) ((14 6 1) (13 14 1) (12 10 2) (11 1 1) (9 1 1) (8 14 2) (7 6 1) (6 5 1) (5 2 1) (4 10 1) (3 9 1) (2 3 1) (1 10 1))
L-DEHYDRO-ASCORBATE L-dehydro-ascorbate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((730 -10296) (-12596 -10296) (8091 -14039) (-10946 -2491) (5235 3093) (-15896 4109) (-5680 -14737) (-793 -2491) (-20565 -12431) (-22700 -20400) (-30669 -22535) (-26399 -6598)) ((459 -938) (-7924 -938) (5090 1417) (-2854 9960) (-7924 9960) (-6886 -5848) (3293 -9361) (-10000 -10000) (-3573 1856) (-7924 4491) (-499 -5848) (-2735 4491))
STRUCTURE-BONDS ((8 1 1) (8 4 1) (6 4 2) (5 8 2) (4 2 1) (3 1 2) (2 7 1 :UP) (1 7 1) (2 9 1) (9 10 1) (10 11 1) (9 12 1 :UP)) ((12 10 1) (11 1 1) (11 6 1) (10 2 1) (8 6 2) (7 11 2) (6 2 1) (5 10 1) (4 5 1) (3 1 2) (2 9 1) (1 9 1))
STRUCTURE-ATOMS (C C O C O O O C C C O O) (C C O O C C O O O C C O)
L-DELTA1-PYRROLINE_5-CARBOXYLATE (S)-1-pyrroline-5-carboxylate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((2811 -449) (2133 -1829) (0 -688) (0 0) (1324 0) (664 -1122) (2133 -973) (1324 -688)) ((4594 -734) (3486 -2989) (0 -1124) (0 0) (2163 0) (1086 -1834) (3486 -1590) (2163 -1124))
L-GALACTOSE L-galactose DISPLAY-COORDS-2D ((-5895 6812) (-5895 15063) (1250 19187) (8395 15063) (8395 6812) (1250 2687) (15539 2687) (15539 19187) (1250 27437) (-13039 19187) (-13039 2687) (-13039 -5563)) ((-5895 6812) (-5895 15063) (1250 19188) (8395 15063) (8395 6812) (1250 2687) (15539 2687) (15539 19188) (1250 27438) (-13039 19188) (-13039 2687) (-13039 -5563))
L-GLUTAMATE-5-P L-glutamate-5-phosphate ATOM-CHARGES ((14 1) (13 -1) (11 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((-22875 -17389) (-1517 -21505) (-8671 -17389) (5633 -9257) (21699 -21798) (21699 -13666) (21699 -29930) (13765 -21798) (-15725 -21505) (-22875 -9257) (-29930 -21505) (5633 -17389) (29831 -21798) (-15725 -29637)) ((-7643 -5810) (-507 -7185) (-2897 -5810) (1882 -3093) (7250 -7283) (7250 -4566) (7250 -10000) (4599 -7283) (-5254 -7185) (-7643 -3093) (-10000 -7185) (1882 -5810) (9967 -7283) (-5254 -9902))
L-HISTIDINOL-P L-histidinol-phosphate AROMATIC-RINGS NIL (1 8 2 3 14)
ATOM-CHARGES ((12 -1) (11 -1) (7 1)) NIL
DISPLAY-COORDS-2D ((1748 -1220) (3129 -1686) (2546 -2501) (-457 -2313) (-2313 -2313) (-2313 -1488) (332 -1202) (2520 -906) (-1533 -2313) (1022 -2367) (-2313 -3138) (-3138 -2313) (332 -2026) (1748 -2080)) ((5571 -3886) (9971 -5371) (8114 -7971) (-1457 -7371) (-7371 -7371) (-7371 -4743) (1057 -3829) (8029 -2886) (-4886 -7371) (3257 -7543) (-7371 -10000) (-10000 -7371) (1057 -6457) (5571 -6629) (8057 -543))
STRUCTURE-BONDS ((14 3 1) (14 10 1) (13 4 1) (12 5 1) (11 5 1) (10 13 1) (9 5 1) (8 1 1) (7 13 1) (6 5 2) (4 9 1) (3 2 2) (2 8 1) (1 14 2)) ((15 8 1) (14 3 :AROMATIC) (14 10 1) (13 4 1) (12 5 1) (11 5 1) (10 13 1) (9 5 1) (8 1 :AROMATIC) (7 13 1) (6 5 2) (4 9 1) (3 2 :AROMATIC) (2 8 :AROMATIC) (1 14 :AROMATIC))
STRUCTURE-ATOMS (C C N C P O N N O C O O C C) (C C N C P O N N O C O O C C H)
L-PANTOATE L-pantoate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-12500 -5064) (2146 -5064) (-5088 -9069) (2146 3186) (16554 -5124) (-19674 -9130) (9320 -9069) (9320 -17319) (-963 -16213) (-9213 -16213)) ((6013 -5453) (-2059 -5453) (1928 -7792) (1928 -3246) (-2059 -10000) (1928 1301) (-10000 -5420) (9967 -3212) (-6013 -3246) (-6013 1301))
STRUCTURE-BONDS ((8 7 2) (6 1 1) (5 7 1) (2 4 1 :DOWN) (3 2 1) (2 7 1) (1 3 1) (3 9 1) (3 10 1)) ((10 9 2) (8 1 1) (7 9 1) (6 4 1) (5 2 1) (4 2 1) (3 4 1) (2 9 1) (1 4 1))
STRUCTURE-ATOMS (C C C O O O C O C C) (C C C C O C O O C O)
LINAMARIN linamarin DISPLAY-COORDS-2D ((4251 -3638) (5002 -2473) (4246 -1163) (0 -1954) (2068 0) (639 -825) (3497 -825) (4246 -1988) (639 -2475) (2068 -2475) (3497 -2475) (2068 -825) (1354 -1238) (2783 -1238) (1354 -2062) (2783 -2062) (4250 -2813)) ((7214 -6173) (8488 -4197) (7205 -1973) (0 -3315) (3509 0) (1084 -1400) (5934 -1400) (7206 -3373) (1084 -4200) (3509 -4200) (5934 -4200) (3509 -1400) (2297 -2100) (4722 -2100) (2297 -3500) (4722 -3500) (7212 -4773))
LIPID-IV-A lipid IVA ATOM-CHARGES ((94 -1) (93 -1) (47 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((68636 68401) (50954 76176) (57381 -23475) (37161 -16400) (74650 -60497) (57098 -9361) (37382 -2214) (35681 -33079) (74650 -43998) (64449 61292) (46721 69096) (68513 54111) (50736 61890) (64326 47003) (46502 54809) (68390 39824) (50518 47602) (64203 32715) (46284 40522) (68085 26217) (50300 33315) (63899 19109) (46066 26234) (67962 11929) (50082 19027) (63776 4821) (45848 11947) (35700 -49635) (67839 -2360) (49864 4741) (67716 -16647) (49296 -8858) (66539 -32152) (49760 -23139) (49989 -49635) (66375 -52267) (63648 -23379) (45405 -16132) (63653 -9468) (45630 -2340) (42845 -37170) (42845 -45510) (57224 -45510) (57224 -37170) (49989 -32953) (74650 -52247) (82900 -52247) (30816 75157) (13135 82934) (19561 -16718) (-659 -9643) (-2120 -51127) (19278 -2603) (-438 4543) (26629 68050) (8901 75853) (30693 60869) (12917 68647) (26506 53760) (8683 61566) (30570 46580) (12699 54359) (26383 39473) (8465 47279) (30265 32975) (12481 40073) (26079 25866) (8247 32992) (30142 18686) (12263 25785) (25956 11579) (8029 18704) (-2120 -42877) (30019 4398) (12045 11498) (29896 -9891) (11477 -2101) (28719 -25395) (11941 -16382) (12170 -42877) (28555 -45509) (25828 -16622) (7586 -9376) (25833 -2711) (7811 4417) (5026 -30412) (5026 -38753) (19404 -38753) (19404 -30412) (12170 -26196) (-2139 -26321) (-10389 -34571) (-10389 -18072) (-18664 -26341) (-10389 -26321)) ((68638 68403) (50956 76179) (57383 -23476) (37162 -16401) (74653 -60499) (57100 -9361) (37383 -2214) (35682 -33080) (74653 -44000) (64451 61294) (46723 69098) (68515 54113) (50738 61892) (64328 47005) (46504 54811) (68392 39825) (50520 47604) (64205 32716) (46286 40523) (68087 26218) (50302 33316) (63901 19110) (46068 26235) (67964 11929) (50084 19028) (63778 4821) (45850 11947) (35701 -49637) (67841 -2360) (49866 4741) (67718 -16648) (49298 -8858) (66541 -32153) (49762 -23140) (49991 -49637) (66377 -52269) (63650 -23380) (45407 -16133) (63655 -9468) (45632 -2340) (42847 -37171) (42847 -45512) (57226 -45512) (57226 -37171) (49991 -32954) (74653 -52249) (82903 -52249) (30817 75160) (13135 82937) (19562 -16719) (-659 -9643) (-2120 -51129) (19279 -2603) (-438 4543) (26630 68052) (8901 75856) (30694 60871) (12917 68649) (26507 53762) (8683 61568) (30571 46582) (12699 54361) (26384 39474) (8465 47281) (30266 32976) (12481 40074) (26080 25867) (8247 32993) (30143 18687) (12263 25786) (25957 11579) (8029 18705) (-2120 -42879) (30020 4398) (12045 11498) (29897 -9891) (11477 -2101) (28720 -25396) (11941 -16383) (12170 -42879) (28556 -45511) (25829 -16623) (7586 -9376) (25834 -2711) (7811 4417) (5026 -30413) (5026 -38754) (19405 -38754) (19405 -30413) (12170 -26197) (-2139 -26322) (-10389 -34572) (-10389 -18073) (-18665 -26342) (-10389 -26322))
LL-DIAMINOPIMELATE L,L-diaminopimelate ATOM-CHARGES ((13 -1) (10 1) (9 1) (6 -1)) NIL
MALONATE-S-ALD malonate semialdehyde ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((70890 -102450) (143440 -143910) (-71370 -19080) (-710 -143440) (70890 -19080) (-71370 -102450)) ((49264 -71195) (99673 -100000) (-49591 -13257) (-491 -99673) (-100000 -100000) (49264 -13257) (-49591 -71195))
STRUCTURE-BONDS ((6 4 1) (5 1 2) (4 1 1) (3 6 2) (2 1 1)) ((7 4 1) (6 1 2) (5 7 1) (4 1 1) (3 7 2) (2 1 1))
STRUCTURE-ATOMS (C O O C O C) (C O O C H O C)
MANDELONITRILE mandelonitrile AROMATIC-RINGS NIL (3 9 6 2 5 1)
DISPLAY-COORDS-2D ((1900 -97020) (-125820 -164410) (-37770 -22010) (165500 -18210) (-42120 -164410) (-166040 -92120) (83430 -97020) (83430 -18210) (-122560 -22010) (126360 -166040)) ((1146 -58429) (-75777 -99018) (-22750 -13257) (99673 -10966) (-25368 -99018) (-100000 -55483) (50245 -58429) (50245 -10966) (-73813 -13257) (76105 -100000))
STRUCTURE-BONDS ((9 3 2) (8 4 3) (7 10 1) (7 8 1) (2 6 2) (6 9 1) (1 5 2) (3 1 1) (5 2 1) (1 7 1)) ((9 3 :AROMATIC) (8 4 3) (7 10 1) (7 8 1) (2 6 :AROMATIC) (6 9 :AROMATIC) (1 5 :AROMATIC) (3 1 :AROMATIC) (5 2 :AROMATIC) (1 7 1))
MANNITOL-1P mannitol-1-phosphate ATOM-CHARGES ((15 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((-30667 -17875) (-37812 -13750) (-23522 -13750) (-16378 -17875) (-9234 -13750) (-44956 -17875) (-52101 -13750) (-30667 -26124) (-16378 -26124) (-23522 -5500) (-37812 -5500) (-2089 -17875) (5254 -14115) (9015 -21457) (1494 -6771) (12597 -10354)) ((-30668 -17875) (-37813 -13750) (-23523 -13750) (-16378 -17875) (-9234 -13750) (-44957 -17875) (-52102 -13750) (-30668 -26125) (-16378 -26125) (-23523 -5500) (-37813 -5500) (-2089 -17875) (5254 -14115) (9015 -21458) (1494 -6771) (12597 -10354))
METOH methanol DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
MEVALONATE (R)-mevalonate ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((-214730 -108360) (-143630 -149590) (71100 -108360) (-72520 -108360) (142920 -231370) (142920 -149590) (-710 -149590) (214020 -108360) (40540 -221040) (-46140 -219400)) ((-100000 -81126) (-66887 -61921) (33113 -81126) (-33775 -81126) (66556 -23841) (66556 -61921) (-331 -100000) (-331 -23841) (-331 -61921) (99669 -81126))
STRUCTURE-BONDS ((8 6 1) (7 3 1) (6 3 1) (5 6 2) (4 7 1) (2 4 1) (1 2 1) (7 9 1 :UP) (7 10 1 :DOWN)) ((10 6 1) (9 3 1) (8 9 1) (7 9 1) (6 3 1) (5 6 2) (4 9 1) (2 4 1) (1 2 1))
STRUCTURE-ATOMS (O C C C O C C O O C) (O C C C O C C O C O)
N-5-PHOSPHORIBOSYL-ANTHRANILATE N-(5'-phosphoribosyl)-anthranilate AROMATIC-RINGS NIL (4 16 27 5 17 1)
ATOM-CHARGES ((20 -1) (15 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((69920 18610) (193670 -43760) (141350 58850) (1510 141350) (-223850 -36720) (193670 -174560) (-223850 -122240) (-23640 -174560) (151420 -258060) (222850 184620) (222850 270130) (-309370 -122240) (141350 141350) (1510 58850) (308370 184620) (86020 -114190) (-143370 -122240) (-23640 -122240) (17610 -258060) (-223850 -207760) (17610 -309370) (151420 -309370) (69920 181600)) ((22602 6016) (62602 -73008) (62602 -14146) (45691 19024) (488 45691) (5691 -66829) (-72358 -11870) (-7642 -73008) (62602 -56423) (-72358 -39512) (-7642 -56423) (48943 -83415) (72033 59675) (72033 87317) (-100000 -39512) (45691 45691) (488 19024) (99675 59675) (27805 -36911) (-46341 -39512) (-7642 -39512) (5691 -83415) (48943 -66829) (-72358 -67154) (5691 -100000) (48943 -100000) (22602 58699))
STRUCTURE-BONDS ((23 13 1) (22 9 1) (21 19 1) (20 7 1) (19 9 1) (18 8 1) (17 18 1) (16 6 1) (15 10 1) (1 14 2) (13 3 2) (12 7 1) (11 10 2) (10 13 1) (8 19 1) (8 16 1) (7 17 1) (6 9 1) (5 7 2) (4 23 2) (14 4 1) (3 2 1) (2 6 1) (3 1 1)) ((27 16 :AROMATIC) (26 12 1) (25 22 1) (24 10 1) (23 12 1) (22 12 1) (21 11 1) (20 21 1) (19 9 1) (18 13 1) (1 17 :AROMATIC) (16 4 :AROMATIC) (15 10 1) (14 13 2) (13 16 1) (11 22 1) (11 19 1) (10 20 1) (9 12 1) (8 11 1) (7 10 2) (6 22 1) (5 27 :AROMATIC) (17 5 :AROMATIC) (4 3 1) (3 9 1) (2 9 1) (4 1 :AROMATIC))
STRUCTURE-ATOMS (C N C C O C P C C C O O C C O O O C C O O O C) (C H N C C H O H C P C C C O O C C O O O C C H O O O C)
N-ACETYL-D-GLUCOSAMINE-1-P N-acetyl-glucosamine-1-phosphate ATOM-CHARGES ((8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((28793002 0) (43083000 -1000) (44062000 -20501000) (0 -25145000) (7358000 -12375000) (21648000 -4125000) (44311000 -36999000) (52436000 -28804000) (7358000 -28875000) (35938000 -12375000) (21648000 -28875000) (35938000 -28875000) (35938000 -4125000) (14504000 -24750000) (14504000 -16500000) (21648000 -12375000) (28793002 -24750000) (28793002 -16500000) (44186000 -28750000)) ((48861000 0) (73110000 -1000) (74772000 -34790000) (0 -42670000) (12487000 -21000000) (36736000 -7000000) (75195000 -62787000) (88983000 -48879000) (12487000 -49000000) (60985000 -21000000) (36736000 -49000000) (60985000 -49000000) (60985000 -7000000) (24612000 -42000000) (24612000 -28000000) (36736000 -21000000) (48860000 -42000000) (48860000 -28000000) (74983000 -48788000))
N-ACETYL-GLUTAMYL-P N-acetylglutamyl-phosphate ATOM-CHARGES ((16 -1) (9 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((21477 -2473) (-22737 1891) (29912 -10908) (21477 -10908) (-15562 -10617) (-22350 -17405) (13720 -10908) (5672 1891) (21477 -19343) (-21090 -30008) (-15853 -23415) (-22737 -6545) (-8582 -6545) (-7418 -23415) (5672 -6545) (-30008 -10812) (-1503 -10617)) ((7157 -824) (-7577 630) (9968 -3635) (7157 -3635) (-5186 -3538) (-7448 -5800) (4572 -3635) (1890 630) (7157 -6446) (-7028 -10000) (-5283 -7803) (-7577 -2181) (-2860 -2181) (-2472 -7803) (1890 -2181) (-10000 -3603) (-501 -3538))
N-ALPHA-ACETYLORNITHINE N-acetyl-L-ornithine ATOM-CHARGES ((5 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((1427 -3608) (4296 -1198) (2216 -2804) (703 0) (0 -1198) (3593 -803) (2868 -1205) (2144 -803) (1427 -2087) (1427 -2804) (703 -803) (1427 -1205)) ((2466 -6233) (7422 -2069) (3829 -4845) (1214 0) (0 -2069) (6208 -1388) (4956 -2082) (3705 -1388) (2466 -3606) (2466 -4845) (1214 -1388) (2466 -2082))
N-HYDROXYL-TRYPTAMINE N-hydroxyl-tryptamine AROMATIC-RINGS NIL ((6 8 14 13 4 7) (2 10 4 7 3))
DISPLAY-COORDS-2D ((18370 -21490) (1400 -7643) (1400 -15247) (-11166 -6924) (25414 -25493) (-18370 -19410) (-11166 -15247) (-25493 -15247) (12285 -15647) (-5002 -3322) (7084 -21090) (-18370 -2761) (-25493 -6924)) ((7206 -8430) (549 -2998) (549 -5981) (-4380 -2716) (9969 -10000) (-7206 -7614) (-4380 -5981) (-10000 -5981) (4819 -6138) (-1962 -1303) (-1931 612) (2779 -8273) (-7206 -1083) (-10000 -2716))
STRUCTURE-BONDS ((13 12 2) (12 4 1) (11 3 1) (10 2 1) (9 11 1) (8 13 1) (7 6 1) (6 8 2) (4 10 1) (4 7 2) (3 7 1) (2 3 2) (1 9 1) (1 5 1)) ((14 13 :AROMATIC) (13 4 :AROMATIC) (12 3 1) (11 10 1) (10 2 :AROMATIC) (9 12 1) (8 14 :AROMATIC) (7 6 :AROMATIC) (6 8 :AROMATIC) (4 10 :AROMATIC) (4 7 :AROMATIC) (3 7 :AROMATIC) (2 3 :AROMATIC) (1 9 1) (1 5 1))
STRUCTURE-ATOMS (N C C C O C C C C N C C C) (N C C C O C C C C N H C C C)
NICOTINAMIDE_NUCLEOTIDE nicotinamide mononucleotide AROMATIC-RINGS NIL (12 24 3 1 5 26)
ATOM-CHARGES ((22 1) (20 -1) (6 -1)) ((26 1))
DISPLAY-COORDS-2D ((-4649 -19691) (9754 4103) (-11669 -23612) (23612 12400) (-4649 -11305) (23612 -4103) (23612 4103) (9754 11305) (-24981 -31908) (5651 1640) (5651 6656) (-18689 -11305) (-31908 -19052) (16774 4103) (-8022 6656) (-24981 -23612) (-12033 10211) (-1094 16410) (-8022 1640) (31816 4103) (-18689 -19691) (-12033 -7384)) ((-1457 -6171) (3057 1286) (-3657 -7400) (7400 3886) (-1457 -3543) (7400 -1286) (7400 1286) (3057 3543) (-7829 -10000) (1771 514) (1771 2086) (-5857 -3543) (-10000 -5971) (5257 1286) (-2514 2086) (-3771 4771) (-7829 -7400) (-3771 3200) (-343 5143) (-2514 -1029) (1771 -1029) (-2514 514) (9971 1286) (-5857 -6171) (3057 5086) (-3771 -2314))
STRUCTURE-BONDS ((22 17 1) (22 12 1) (21 3 1) (20 7 1) (18 17 1) (17 19 1) (16 21 1) (15 19 1) (14 2 1) (13 16 1) (12 21 2) (11 10 1) (10 19 1) (9 16 2) (8 10 1) (8 18 1) (7 14 1) (6 7 1) (5 22 2) (4 7 2) (3 1 2) (2 8 1) (1 5 1)) ((26 18 1) (26 12 :AROMATIC) (25 8 1) (24 3 :AROMATIC) (23 7 1) (21 10 1) (20 22 1) (19 18 1) (18 22 1) (17 24 1) (16 18 1) (15 22 1) (14 2 1) (13 17 1) (12 24 :AROMATIC) (11 10 1) (10 22 1) (9 17 2) (8 10 1) (8 19 1) (7 14 1) (6 7 1) (5 26 :AROMATIC) (4 7 2) (3 1 :AROMATIC) (2 8 1) (1 5 :AROMATIC))
STRUCTURE-ATOMS (C C C O C O P C O C O C N O O C C O C O C N) (C C C O C O P C O C O C N O O H C C O H H C O C H N)
NICOTINATE_NUCLEOTIDE nicotinate mononucleotide AROMATIC-RINGS NIL (12 15 25 5 6 9)
ATOM-CHARGES ((16 -1) (7 -1) (4 1) (2 -1)) ((5 1))
DISPLAY-COORDS-2D ((1573 -590) (34308 1966) (-14254 8159) (-14254 -9536) (-21136 -13566) (-9241 -590) (-34407 -21431) (-21136 -21922) (-3244 13763) (7668 8159) (-13959 -25854) (28017 1966) (21332 1966) (-6980 -21922) (-27329 -25854) (28017 -4719) (1573 4522) (-27329 -34407) (-9241 4522) (28017 9044) (-6980 -13566) (12288 1868)) ((4571 -16286) (4571 -1714) (99714 5714) (-41429 23714) (-41429 -27714) (-61429 -39429) (-26857 -1714) (-100000 -62286) (-61429 -63714) (-9429 40000) (22286 23714) (-40571 -75143) (81429 5714) (62000 5714) (-20286 -63714) (-79429 -75143) (81429 -13714) (4571 13143) (-41429 38571) (-79429 -100000) (-26857 13143) (22286 38571) (81429 26286) (-26857 -16286) (-20286 -39429) (35714 5429))
STRUCTURE-BONDS ((22 13 1) (21 4 2) (20 12 2) (19 6 1) (18 15 2) (17 1 1) (16 12 1) (15 8 1) (14 21 1) (12 13 1) (11 14 2) (10 9 1) (10 1 1) (10 22 1) (9 3 1) (8 11 1) (7 15 1) (5 8 2) (4 5 1) (4 3 1) (3 6 1) (2 12 1) (1 6 1)) ((26 14 1) (25 5 :AROMATIC) (24 7 1) (23 13 2) (22 11 1) (21 7 1) (20 16 2) (19 4 1) (18 2 1) (17 13 1) (16 9 1) (15 25 :AROMATIC) (13 14 1) (12 15 :AROMATIC) (11 10 1) (11 2 1) (11 26 1) (10 4 1) (9 12 :AROMATIC) (8 16 1) (6 9 :AROMATIC) (5 6 :AROMATIC) (5 4 1) (4 7 1) (3 13 1) (2 7 1) (1 2 1))
STRUCTURE-ATOMS (C O C N C C O C O C C P O C C O O O O O C C) (H C O C N C C O C O C C P O C C O O H O O H O H C C)
NICOTINE nicotine AROMATIC-RINGS NIL (5 3 4 10 6 11)
ATOM-CHARGES (11 1) NIL
DISPLAY-COORDS-2D ((303710 -400) (15860 -140270) (0 -55200) (95610 -161390) (139770 -25490) (343360 -210140) (368860 -131670) (260870 -210140) (61310 0) (156910 -106190) (302120 -83190) (235380 -131670)) ((317890 -336840) (513460 -670) (26810 -237150) (0 -93320) (161640 -272850) (236290 -43100) (580500 -355270) (623610 -222610) (441040 -355270) (103650 0) (265280 -179530) (510770 -140650) (397940 -222610))
STRUCTURE-BONDS ((12 11 1 :DOWN) (10 12 1) (8 12 1) (7 11 1) (6 8 1) (6 7 1) (10 5 2) (5 9 1) (4 10 1) (9 3 2) (2 4 2) (3 2 1) (1 11 1)) ((12 13 1) (11 13 1) (9 13 1) (8 12 1) (7 9 1) (7 8 1) (11 6 :AROMATIC) (6 10 :AROMATIC) (5 11 :AROMATIC) (10 4 :AROMATIC) (3 5 :AROMATIC) (4 3 :AROMATIC) (2 12 1) (13 1 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C N C N C) (H C C C C C C C C N C N C)
NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO (N-acetylglucosaminyl)2-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427650 -1230000) (-1499100 -1271250) (-1499100 -1353750) (-1427650 -1395000) (-1570540 -1395000) (-1713440 -1395000) (-1641990 -1353750) (-1713440 -1477490) (-1641990 -1518740) (-1784880 -1518740) (-1927780 -1518740) (-1856330 -1477490) (-1927780 -1601240) (-1856330 -1642490) (-1999230 -1642490) (-2142120 -1642490) (-2070670 -1601240) (-2142120 -1724990) (-2070670 -1766240) (-2213570 -1766240) (-2356460 -1766240) (-2285010 -1724990) (-2356460 -1848740) (-2285010 -1889990) (-2427910 -1889990) (-2570800 -1889990) (-2499350 -1848740) (-2570800 -1972490) (-2499350 -2013740) (-2642250 -2013740) (-2713700 -1972490) (-2785140 -2013740) (-2856590 -1972490) (-2928040 -2013740) (-2856590 -1889990) (-2999480 -1972490) (-3070930 -2013740) (-3312000 -1753460) (-3452230 -1710150) (-3684390 -2077890) (-3531670 -1757860) (-3684170 -1995280) (-3389910 -1849100) (-3532300 -2003930) (-3389700 -1766490) (-3531880 -1840470) (-3611490 -1959110) (-3469420 -1967740) (-3469210 -1885130) (-3611280 -1876610) (-3400930 -2013740) (-3318430 -2013740) (-3318430 -2096240) (-3318430 -1931240) (-3235930 -2013740) (-3153430 -2013740) (-3153430 -2096240) (-3153430 -1931240) (-3672180 -1830190) (-3886510 -1788940) (-3886510 -1706440) (-3815060 -1665190) (-3743620 -1706440) (-3743620 -1788940) (-3957950 -1830190) (-3672180 -1582690) (-3600730 -1541450) (-3815060 -1830190) (-3957950 -1912690) (-3957950 -1665190) (-3815060 -1582690) (-3743620 -1541440) (-3672180 -1665190)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3312010 -1753470) (-3452240 -1710160) (-3684400 -2077900) (-3531680 -1757870) (-3684180 -1995290) (-3389920 -1849110) (-3532310 -2003940) (-3389710 -1766500) (-3531890 -1840480) (-3611500 -1959120) (-3469430 -1967750) (-3469220 -1885140) (-3611290 -1876620) (-3400940 -2013750) (-3318440 -2013750) (-3318440 -2096250) (-3318440 -1931250) (-3235940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3672190 -1830200) (-3886520 -1788950) (-3886520 -1706450) (-3815070 -1665200) (-3743630 -1706450) (-3743630 -1788950) (-3957960 -1830200) (-3672190 -1582700) (-3600740 -1541460) (-3815070 -1830200) (-3957960 -1912700) (-3957960 -1665200) (-3815070 -1582700) (-3743630 -1541450) (-3672190 -1665200))
NONAPRENYL-4-HYDROXYBENZOATE nonaprenyl-4-hydroxybenzoate AROMATIC-RINGS NIL (24 22 54 23 25 55)
ATOM-CHARGES (55 -1) NIL
DISPLAY-COORDS-2D ((-3375 -18750) (-10523 -6375) (25199 -18750) (53780 -18750) (82360 -18750) (110940 -18750) (139515 -18750) (168095 -18750) (196675 -18750) (225250 -18750) (3767 -6375) (32347 -6375) (60922 -6375) (89502 -6375) (118083 -6375) (146663 -6375) (175243 -6375) (203818 -6375) (232398 -6375) (10909 -10500) (39489 -10500) (68070 -10500) (96650 -10500) (125225 -10500) (153805 -10500) (182385 -10500) (210966 -10500) (239540 -10500) (18057 -6375) (46638 -6375) (75212 -6375) (103792 -6375) (132373 -6375) (160953 -6375) (189527 -6375) (218108 -6375) (246686 -6376) (-3375 -10500) (25199 -10500) (53780 -10500) (82360 -10500) (110940 -10500) (139515 -10500) (168095 -10500) (196675 -10500) (225250 -10500) (253830 -10502) (246686 1874) (253830 5999) (260975 1874) (260975 -6376) (253830 -18752) (253830 14249) (246686 18374) (260975 18374)) ((48497 0) (49710 -2100) (43648 0) (38798 0) (33948 0) (29098 0) (24249 0) (19399 0) (14549 0) (9700 0) (4850 0) (0 -4200) (47285 -2100) (42435 -2100) (37586 -2100) (32736 -2100) (27886 -2100) (23036 -2100) (18186 -2100) (13337 -2100) (8487 -2100) (1212 -2100) (2425 -4200) (2425 -1400) (3637 -3500) (46073 -1400) (41223 -1400) (36373 -1400) (31523 -1400) (26674 -1400) (21824 -1400) (16974 -1400) (12124 -1400) (7275 -1400) (44860 -2100) (40010 -2100) (35161 -2100) (30311 -2100) (25461 -2100) (20611 -2100) (15762 -2100) (10912 -2100) (6062 -2100) (48497 -1400) (43648 -1400) (38798 -1400) (33948 -1400) (29098 -1400) (24249 -1400) (19399 -1400) (14549 -1400) (9700 -1400) (4850 -1400) (1212 -3500) (3637 -2100))
STRUCTURE-BONDS ((36 46 1) (35 45 1) (34 44 1) (33 43 1) (32 42 1) (31 41 1) (30 40 1) (29 39 1) (28 37 1) (27 36 1) (26 35 1) (25 34 1) (24 33 1) (23 32 1) (22 31 1) (21 30 1) (20 29 1) (19 46 2) (19 28 1) (18 45 2) (18 27 1) (17 44 2) (17 26 1) (16 43 2) (16 25 1) (15 42 2) (15 24 1) (14 41 2) (14 23 1) (13 40 2) (13 22 1) (12 39 2) (12 21 1) (11 38 2) (11 20 1) (10 46 1) (9 45 1) (8 44 1) (7 43 1) (6 42 1) (5 41 1) (4 40 1) (3 39 1) (2 38 1) (1 38 1) (47 37 2) (37 48 1) (48 49 2) (49 50 1) (50 51 2) (47 51 1) (47 52 1) (49 53 1) (53 54 2) (53 55 1)) ((53 55 1) (43 53 1) (42 52 1) (41 51 1) (40 50 1) (39 49 1) (38 48 1) (37 47 1) (36 46 1) (35 45 1) (34 43 1) (33 42 1) (32 41 1) (31 40 1) (30 39 1) (29 38 1) (28 37 1) (27 36 1) (26 35 1) (55 25 :AROMATIC) (24 55 :AROMATIC) (23 54 :AROMATIC) (25 23 :AROMATIC) (54 22 :AROMATIC) (22 24 :AROMATIC) (21 52 2) (21 34 1) (20 51 2) (20 33 1) (19 50 2) (19 32 1) (18 49 2) (18 31 1) (17 48 2) (17 30 1) (16 47 2) (16 29 1) (15 46 2) (15 28 1) (14 45 2) (14 27 1) (13 44 2) (13 26 1) (12 54 1) (11 53 2) (10 52 1) (9 51 1) (8 50 1) (7 49 1) (6 48 1) (5 47 1) (4 46 1) (3 45 1) (2 44 1) (1 44 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C O O) (C C C C C C C C C C O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C C)
O-SINAPOYLCHOLINE O-sinapoylcholine AROMATIC-RINGS NIL (10 18 11 21 19 20)
DISPLAY-COORDS-2D ((0 -1238) (4287 -1238) (4287 -7838) (3462 -7000) (5112 -6992) (2143 -4950) (2143 0) (2858 -3712) (2143 -3300) (1429 -2062) (2858 -2062) (3572 -5775) (4287 -6188) (714 -825) (3572 -825) (3572 -4950) (2858 -4538) (2143 -2475) (2143 -825) (1429 -1238) (2858 -1238) (4287 -7012)) ((0 -2100) (7275 -2100) (7275 -13300) (5875 -11879) (8674 -11865) (3637 -8400) (3637 0) (4850 -6300) (3637 -5600) (2425 -3500) (4850 -3500) (6062 -9800) (7275 -10500) (1212 -1400) (6062 -1400) (6062 -8400) (4850 -7700) (3637 -4200) (3637 -1400) (2425 -2100) (4850 -2100) (7275 -11900))
STRUCTURE-BONDS ((19 21 2) (20 19 1) (16 17 1) (15 21 1) (14 20 1) (13 22 1) (12 16 1) (12 13 1) (21 11 1) (11 18 2) (10 20 2) (18 10 1) (9 18 1) (8 17 1) (8 9 2) (7 19 1) (6 17 2) (5 22 1) (4 22 1) (3 22 1) (2 15 1) (1 14 1)) ((19 21 :AROMATIC) (20 19 :AROMATIC) (16 17 1) (15 21 1) (14 20 1) (13 22 1) (12 16 1) (12 13 1) (21 11 :AROMATIC) (11 18 :AROMATIC) (10 20 :AROMATIC) (18 10 :AROMATIC) (9 18 1) (8 17 1) (8 9 2) (7 19 1) (6 17 2) (5 22 1) (4 22 1) (3 22 1) (2 15 1) (1 14 1))
O-SUCCINYLBENZOATE o-succinylbenzoate ATOM-CHARGES ((5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((4288 -2062) (2143 -3301) (2143 0) (5002 -825) (2858 -2062) (0 -2062) (0 -1238) (714 -2476) (714 -825) (3573 -825) (2858 -1238) (4288 -1238) (2143 -2476) (2143 -825) (1429 -2062) (1429 -1238)) ((4287 -2062) (2143 -3300) (2143 0) (5001 -825) (2858 -2062) (0 -2062) (0 -1238) (714 -2475) (714 -825) (3572 -825) (2858 -1238) (4287 -1238) (2143 -2475) (2143 -825) (1429 -2062) (1429 -1238))
STRUCTURE-BONDS ((16 15 2) (14 16 1) (13 15 1) (11 14 1) (10 12 1) (10 11 1) (9 16 1) (15 8 1) (7 9 2) (8 6 2) (6 7 1) (5 13 1) (4 12 1) (3 14 2) (2 13 2) (1 12 2)) ((16 15 1) (14 16 1) (13 15 1) (11 14 1) (10 12 1) (10 11 1) (9 16 2) (15 8 2) (7 9 1) (8 6 1) (6 7 2) (5 13 1) (4 12 1) (3 14 2) (2 13 2) (1 12 2))
O-UREIDOHOMOSERINE O-ureidohomoserine ATOM-CHARGES ((12 1) (11 -1)) NIL
DISPLAY-COORDS-2D ((71510 -164570) (217460 -164570) (291910 -207670) (-144970 -205710) (143020 -205710) (217460 -77380) (-73470 -164570) (-216480 -77380) (-1960 -205710) (-216480 -164570) (-292890 -204730) (-144970 -292890)) ((24415 -56187) (74247 -56187) (99666 -70903) (-49498 -70234) (48829 -70234) (74247 -26421) (-25084 -56187) (-73913 -26421) (-669 -70234) (-73913 -56187) (-100000 -69900) (-49498 -100000))
OBTUSIFOLIOL obtusifoliol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52058 21312) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67048 -1863) (83430 -3834) (104759 796) (93328 9368) (96570 1782) (37769 13062) (37769 4812) (59203 -7563) (70290 -9449) (65341 -16050) (23479 21312) (16336 25437) (78481 -10434) (37769 21312) (59203 17187) (30624 25437) (30374 33832) (91621 -4819) (94863 -12406) (59203 687) (59203 8937) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83432 -3834) (104762 796) (93330 9368) (96572 1782) (37770 13062) (37770 4812) (59204 -7563) (70292 -9449) (65343 -16050) (23480 21313) (16336 25438) (78483 -10434) (37770 21313) (37770 29563) (59204 17187) (30625 25438) (30375 33833) (91623 -4819) (94865 -12406) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((28 29 1) (30 31 1) (29 30 1) (9 31 1) (9 28 1) (26 27 2) (24 25 1 :DOWN) (29 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (28 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (26 13 1) (26 10 1) (21 10 1) (21 17 1) (17 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 2) (5 29 1) (4 5 1) (3 4 1) (22 3 1 :UP) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1)) ((29 30 1) (31 32 1) (30 31 1) (9 32 1) (9 29 1) (27 28 2) (25 26 1 :DOWN) (30 24 1 :DOWN) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (29 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (27 13 1) (27 10 1) (21 10 1) (21 17 1) (17 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 2) (5 30 1) (4 5 1) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (25 22 1) (19 25 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C C)
OH-PYR hydroxypyruvate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-695 -13364) (-695 -5686) (7318 -9190) (-7893 -9333) (13940 -13028) (7318 -1512) (-13988 -13988)) ((-497 -9554) (-497 -4065) (5232 -6570) (-5643 -6672) (9966 -9314) (5232 -1081) (-10000 -10000))
OLIGOSACCHARIDE-DIPHOSPHODOLICHOL oligosaccharide-diphosphodolichol ATOM-CHARGES ((102 -1) (98 -1)) NIL
DISPLAY-COORDS-2D ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999230 -1642500) (-2142120 -1642500) (-2070670 -1601250) (-2142120 -1725000) (-2070670 -1766250) (-2213570 -1766250) (-2356460 -1766250) (-2285010 -1725000) (-2356460 -1848750) (-2285010 -1890000) (-2427910 -1890000) (-2570800 -1890000) (-2499350 -1848750) (-2570800 -1972490) (-2499350 -2013740) (-2642250 -2013740) (-2713700 -1972490) (-2785140 -2013740) (-2856590 -1972490) (-2928040 -2013740) (-2856590 -1890000) (-2999480 -1972490) (-3070930 -2013740) (-3312000 -1753470) (-3452230 -1710160) (-3684390 -2077890) (-3531670 -1757870) (-3684170 -1995280) (-3389910 -1849110) (-3532300 -2003940) (-3389700 -1766500) (-3531880 -1840480) (-3611490 -1959110) (-3469420 -1967740) (-3469210 -1885140) (-3611280 -1876620) (-3400930 -2013740) (-3318430 -2013740) (-3318430 -2096240) (-3318430 -1931250) (-3235930 -2013740) (-3153430 -2013740) (-3153430 -2096240) (-3153430 -1931250) (-3672180 -1830200) (-3886510 -1788950) (-3886510 -1706450) (-3815060 -1665200) (-3743620 -1706450) (-3743620 -1788950) (-3957950 -1830200) (-3672180 -1582700) (-3600730 -1541460) (-3815060 -1830200) (-3957950 -1912700) (-3815060 -1582700) (-3743620 -1541450) (-3672180 -1665200) (-3957950 -1665200) (-4172280 -1623950) (-4172280 -1541440) (-4100840 -1500190) (-4029390 -1541440) (-4029390 -1623950) (-4243720 -1665200) (-4100840 -1665200) (-4243720 -1500190) (-3957950 -1500190) (-4100840 -1417700) (-4315170 -1376450) (-4315170 -1293940) (-4243730 -1252700) (-4172280 -1293940) (-4172280 -1376450) (-4386610 -1417700) (-4243730 -1417700) (-4386610 -1500200) (-4386610 -1252700) (-4243730 -1170200) (-4385090 -1913980) (-4456920 -1873400) (-4457680 -1790900) (-4386610 -1749000) (-4314780 -1789590) (-4384340 -1996470) (-4314030 -1872090) (-4527980 -1915290) (-4243720 -1747700) (-4387370 -1666510) (-4173660 -1046930) (-4102480 -1005200) (-4030760 -1045980) (-4030210 -1128480) (-4101390 -1170210) (-4245370 -1006170) (-4173110 -1129430) (-4316540 -1047890) (-4103030 -922710) (-3959590 -1004250) (-4100840 -1252700) (-3816730 -1003280) (-3745000 -1044050) (-3744440 -1126540) (-3815600 -1168280) (-3887340 -1127510) (-3817300 -920790) (-3887900 -1045020) (-3889020 -880030) (-3673840 -1002320) (-3958490 -1169240) (-3815040 -1250770) (-4529490 -1750310) (-4663020 -1922960) (-4736650 -1885730) (-4741220 -1803360) (-4672170 -1758210) (-4598540 -1795440) (-4658450 -2005320) (-4593970 -1877820) (-4584830 -2042540) (-4805700 -1930860) (-4814840 -1766130) (-4676740 -1675850) (-4891080 -1634600) (-4891080 -1552090) (-4819630 -1510840) (-4748180 -1552090) (-4748180 -1634600) (-4962520 -1675850) (-4819630 -1675850) (-4962520 -1758340) (-4962520 -1510840) (-4819630 -1428340) (-4676740 -1510840) (-4099120 -2082930) (-4100900 -2165420) (-4173220 -2205110) (-4243770 -2162330) (-4241990 -2079850) (-4026810 -2043230) (-4169660 -2040160) (-4028160 -1954510) (-4030370 -2208200) (-4175000 -2287590) (-4312520 -2037070) (-4457070 -2368650) (-4528990 -2328220) (-4529930 -2245720) (-4458960 -2203660) (-4387040 -2244090) (-4456120 -2451140) (-4386100 -2326580) (-4384210 -2491560) (-4599950 -2370280) (-4601840 -2205300) (-4316080 -2202030) (-4459910 -2121170) (-3535770 -997340) (-3462900 -1036030) (-3459970 -1118480) (-3529910 -1162240) (-3602780 -1123550) (-3538710 -914900) (-3605710 -1041100) (-3611570 -876220) (-3392970 -992280) (-3672720 -1167310) (-3526980 -1244680) (-3244300 -992100) (-3172830 -1033320) (-3172790 -1115820) (-3244210 -1157110) (-3315690 -1115890) (-3244340 -909610) (-3315730 -1033390) (-3315810 -868400) (-3101410 -992040) (-3101320 -1157040) (-3387110 -1157170) (-3030720 -1285190) (-3032390 -1367680) (-3104660 -1407470) (-3175260 -1364780) (-3173580 -1282290) (-2958460 -1245400) (-3101310 -1242500) (-2956780 -1162920) (-2961810 -1410370) (-3106340 -1489950) (-3244170 -1239600) (-3247520 -1404570)) ((287070 90000) (215630 131250) (144180 90000) (215630 213750) (144180 7500) (72730 -33750) (72730 -116250) (144180 -157500) (1280 -157500) (1280 -240000) (-70160 -363750) (-70160 -281250) (1280 -405000) (-141610 -405000) (-427400 -735000) (-355950 -776250) (-498850 -776250) (-427400 -652500) (-213060 -528750) (-141610 -487500) (-213060 -611250) (-141610 -652500) (-284500 -652500) (-355950 -611250) (-641740 -776250) (-570290 -735000) (-641740 -858750) (-570290 -900000) (-713190 -900000) (-784630 -858750) (-856080 -900000) (-856080 -982500) (-784630 -1023750) (-927530 -1023750) (-1070420 -1023750) (-998980 -982500) (-1070420 -1106250) (-998980 -1147500) (-1141870 -1147500) (-1213320 -1106250) (-1284760 -1147500) (-1284760 -1230000) (-1213320 -1271250) (-1356210 -1271250) (-1427660 -1230000) (-1499110 -1271250) (-1499110 -1353750) (-1427660 -1395000) (-1570550 -1395000) (-1713450 -1395000) (-1642000 -1353750) (-1713450 -1477500) (-1642000 -1518750) (-1784890 -1518750) (-1927790 -1518750) (-1856340 -1477500) (-1927790 -1601250) (-1856340 -1642500) (-1999240 -1642500) (-2142130 -1642500) (-2070680 -1601250) (-2142130 -1725000) (-2070680 -1766250) (-2213580 -1766250) (-2356470 -1766250) (-2285020 -1725000) (-2356470 -1848750) (-2285020 -1890000) (-2427920 -1890000) (-2570810 -1890000) (-2499360 -1848750) (-2570810 -1972500) (-2499360 -2013750) (-2642260 -2013750) (-2713710 -1972500) (-2785150 -2013750) (-2856600 -1972500) (-2928050 -2013750) (-2856600 -1890000) (-2999490 -1972500) (-3070940 -2013750) (-3312010 -1753470) (-3452240 -1710160) (-3684400 -2077900) (-3531680 -1757870) (-3684180 -1995290) (-3389920 -1849110) (-3532310 -2003940) (-3389710 -1766500) (-3531890 -1840480) (-3611500 -1959120) (-3469430 -1967750) (-3469220 -1885140) (-3611290 -1876620) (-3400940 -2013750) (-3318440 -2013750) (-3318440 -2096250) (-3318440 -1931250) (-3235940 -2013750) (-3153440 -2013750) (-3153440 -2096250) (-3153440 -1931250) (-3672190 -1830200) (-3886520 -1788950) (-3886520 -1706450) (-3815070 -1665200) (-3743630 -1706450) (-3743630 -1788950) (-3957960 -1830200) (-3672190 -1582700) (-3600740 -1541460) (-3815070 -1830200) (-3957960 -1912700) (-3815070 -1582700) (-3743630 -1541450) (-3672190 -1665200) (-3957960 -1665200) (-4172290 -1623950) (-4172290 -1541440) (-4100850 -1500190) (-4029400 -1541440) (-4029400 -1623950) (-4243730 -1665200) (-4100850 -1665200) (-4243730 -1500190) (-3957960 -1500190) (-4100850 -1417700) (-4315180 -1376450) (-4315180 -1293940) (-4243740 -1252700) (-4172290 -1293940) (-4172290 -1376450) (-4386620 -1417700) (-4243740 -1417700) (-4386620 -1500200) (-4386620 -1252700) (-4243740 -1170200) (-4385100 -1913990) (-4456930 -1873400) (-4457690 -1790900) (-4386620 -1749000) (-4314790 -1789590) (-4384350 -1996480) (-4314040 -1872090) (-4527990 -1915290) (-4243730 -1747700) (-4387380 -1666510) (-4173670 -1046930) (-4102490 -1005200) (-4030770 -1045980) (-4030220 -1128480) (-4101400 -1170210) (-4245380 -1006170) (-4173120 -1129430) (-4316550 -1047890) (-4103040 -922710) (-3959600 -1004250) (-4100850 -1252700) (-3816740 -1003280) (-3745010 -1044050) (-3744450 -1126540) (-3815610 -1168280) (-3887350 -1127510) (-3817310 -920790) (-3887910 -1045020) (-3889030 -880030) (-3673850 -1002320) (-3958500 -1169240) (-3815050 -1250770) (-4529500 -1750310) (-4663030 -1922960) (-4736660 -1885730) (-4741230 -1803360) (-4672180 -1758210) (-4598550 -1795440) (-4658460 -2005330) (-4593980 -1877820) (-4584840 -2042550) (-4805710 -1930870) (-4814850 -1766130) (-4676750 -1675850) (-4891090 -1634600) (-4891090 -1552090) (-4819640 -1510840) (-4748190 -1552090) (-4748190 -1634600) (-4962530 -1675850) (-4819640 -1675850) (-4962530 -1758340) (-4962530 -1510840) (-4819640 -1428340) (-4676750 -1510840) (-4099130 -2082940) (-4100910 -2165430) (-4173230 -2205120) (-4243780 -2162340) (-4242000 -2079860) (-4026820 -2043240) (-4169670 -2040160) (-4028170 -1954510) (-4030380 -2208210) (-4175010 -2287600) (-4312530 -2037080) (-4457080 -2368660) (-4529000 -2328230) (-4529940 -2245730) (-4458970 -2203670) (-4387050 -2244100) (-4456130 -2451150) (-4386110 -2326590) (-4384220 -2491570) (-4599960 -2370290) (-4601850 -2205310) (-4316090 -2202040) (-4459920 -2121180) (-3535780 -997340) (-3462910 -1036030) (-3459980 -1118480) (-3529920 -1162240) (-3602790 -1123550) (-3538720 -914900) (-3605720 -1041100) (-3611580 -876220) (-3392980 -992280) (-3672730 -1167310) (-3526990 -1244680) (-3244310 -992100) (-3172840 -1033320) (-3172800 -1115820) (-3244220 -1157110) (-3315700 -1115890) (-3244350 -909610) (-3315740 -1033390) (-3315820 -868400) (-3101420 -992040) (-3101330 -1157040) (-3387120 -1157170) (-3030730 -1285190) (-3032400 -1367680) (-3104670 -1407470) (-3175270 -1364780) (-3173590 -1282290) (-2958470 -1245400) (-3101320 -1242500) (-2956790 -1162920) (-2961820 -1410370) (-3106350 -1489950) (-3244180 -1239600) (-3247530 -1404570))
OROTATE orotate AROMATIC-RINGS NIL (12 7 6 13 11 8)
ATOM-CHARGES (1 -1) NIL
DISPLAY-COORDS-2D ((10486 -17794) (17735 -5614) (10486 -9536) (-4189 15180) (-11319 3119) (-11319 -5436) (3000 -5436) (-17794 -10486) (3000 3119) (-3594 -10367) (-4189 6980)) ((5893 -10000) (9967 -3155) (-9499 3356) (5893 -5359) (-2354 8531) (-6361 1753) (-6361 -3055) (1686 -3055) (-2053 -9332) (-10000 -5893) (1686 1753) (-2020 -5826) (-2354 3923))
STRUCTURE-BONDS ((11 5 1) (10 7 1) (9 11 1) (8 6 2) (7 9 2) (6 10 1) (5 6 1) (4 11 2) (3 7 1) (2 3 2) (1 3 1)) ((13 6 :AROMATIC) (12 8 :AROMATIC) (12 9 1) (11 13 :AROMATIC) (10 7 2) (8 11 :AROMATIC) (7 12 :AROMATIC) (6 7 :AROMATIC) (5 13 2) (4 8 1) (3 6 1) (2 4 2) (1 4 1))
STRUCTURE-ATOMS (O O C O N C C O C N C) (O O H C O N C C H O C N C)
OROTIDINE-5-PHOSPHATE orotidine-5'-phosphate AROMATIC-RINGS NIL (13 21 6 7 17 14)
ATOM-CHARGES ((22 -1) (7 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((124860 255310) (340030 49050) (89190 -341150) (-341150 -149390) (197330 131550) (124860 169460) (-256420 -231890) (267570 7810) (89190 -289860) (130440 0) (54630 49050) (-256420 -149390) (-90310 -149390) (54630 127090) (-177260 -149390) (-11150 -2230) (197330 49050) (130440 -190640) (-90310 -202910) (-49050 -289860) (-256420 -62430) (267570 -75810) (-49050 -341150) (22300 -140470)) ((36601 74837) (99673 14379) (26144 -100000) (-100000 -43791) (26144 -69935) (57843 38562) (36601 49673) (-75163 -67974) (-26471 -74510) (78431 2288) (-14379 -69935) (26144 -84967) (38235 0) (16013 14379) (-75163 -43791) (-26471 -43791) (16013 37255) (-5882 46405) (-51961 -43791) (-3268 -654) (57843 14379) (38235 -55882) (-26471 -59477) (-14379 -84967) (-75163 -18301) (78431 -22222) (-14379 -100000) (6536 -41176) (38235 -70588))
STRUCTURE-BONDS ((24 18 1) (23 20 1) (22 8 1) (21 12 2) (20 9 1) (19 24 1) (19 20 1) (18 10 1) (18 9 1) (17 10 1) (16 11 2) (15 13 1) (14 6 1) (13 19 1) (12 15 1) (11 14 1) (10 11 1) (8 17 1) (7 12 1) (6 5 1) (5 17 2) (4 12 1) (3 9 1) (2 8 2) (1 6 2)) ((29 22 1) (28 22 1) (27 24 1) (26 10 1) (25 15 2) (24 12 1) (23 28 1) (23 24 1) (22 13 1) (22 12 1) (21 13 :AROMATIC) (20 14 2) (19 16 1) (18 17 1) (17 7 :AROMATIC) (16 23 1) (15 19 1) (14 17 :AROMATIC) (13 14 :AROMATIC) (11 24 1) (10 21 1) (9 23 1) (8 15 1) (7 6 :AROMATIC) (6 21 :AROMATIC) (5 12 1) (4 15 1) (3 12 1) (2 10 2) (1 7 2))
STRUCTURE-ATOMS (O O O O C C O C C N C P C N O O C C C C O O O O) (O O O O H C C O H C H C N C P C N H O O C C C C O O O O H)
OXALACETIC_ACID oxaloacetate ATOM-CHARGES ((2 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((-5873 18170) (-9993 -18232) (-10546 -3843) (1936 3659) (-6425 -10792) (-6303 3659) (1814 -10792) (-9993 11038) (-18232 11038)) ((-3221 9966) (-5481 -10000) (-5784 -2108) (1062 2007) (-3524 -5919) (-3457 2007) (995 -5919) (-5481 6054) (-10000 6054))
OXAMATE oxamate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-3531 -2431) (10769 -2501) (3531 10024) (3531 1650) (-3531 -10805) (-10805 1721)) ((-3268 -2250) (9967 -2315) (3268 9278) (3268 1527) (-3268 -10000) (-10000 1593))
OXIDIZED-GLUTATHIONE glutathione disulfide ATOM-CHARGES ((40 -1) (29 -1) (28 1) (24 -1) (18 1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-7365 5134) (-7365 -26784) (20646 -10156) (20869 -26784) (27230 25444) (-20534 12611) (27230 -13615) (27230 17186) (14173 -15178) (14173 24663) (6584 6026) (-27565 25444) (20869 12611) (-14508 17186) (-21092 29016) (-446 -22655) (-7365 -34261) (-33480 12499) (-20534 -26784) (-14508 -22655) (-27565 17186) (20534 28792) (27230 -22655) (-21204 -9820) (6584 -26784) (6584 12611) (-34149 -10156) (-33814 -26895) (34038 -10379) (14173 -22655) (6584 -19307) (14173 17186) (-27565 -22655) (6584 -11048) (-34261 28792) (-446 17186) (-7365 12611) (6584 -2790) (-27565 -13615) (34149 28458)) ((-21498 14984) (-21498 -78176) (60261 -29642) (60912 -78176) (79479 74267) (-59935 36808) (79479 -39739) (79479 50163) (41368 -44300) (41368 71987) (19218 17590) (-80456 74267) (60912 36808) (-42345 50163) (-61564 84691) (-1303 -66124) (-21498 -100000) (-97720 36482) (-59935 -78176) (-42345 -66124) (-80456 50163) (59935 84039) (79479 -66124) (-61889 -28664) (19218 -78176) (19218 36808) (-99674 -29642) (-98697 -78502) (99349 -30293) (41368 -66124) (19218 -56352) (41368 50163) (-80456 -66124) (19218 -32248) (-100000 84039) (-1303 50163) (-21498 36808) (19218 -8143) (-80456 -39739) (99674 83062))
P-AMINO-BENZOATE p-aminobenzoate AROMATIC-RINGS NIL (2 8 6 5 10 1)
ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((5536 -11885) (1737 -4559) (-18615 -11885) (13568 -11885) (-6947 -18615) (-10800 -11885) (18561 -5862) (-6621 -4559) (17801 -18451) (1303 -18615)) ((2974 -6385) (933 -2449) (-10000 -6385) (7289 -6385) (-3732 -10000) (-5802 -6385) (9971 -3149) (-3557 -2449) (9563 -9912) (700 -10000))
STRUCTURE-BONDS ((1 4 1) (2 1 2) (3 6 1) (4 7 1) (4 9 2) (5 6 1) (6 8 2) (8 2 1) (1 10 1) (10 5 2)) ((1 4 1) (2 1 :AROMATIC) (3 6 1) (4 7 1) (4 9 2) (5 6 :AROMATIC) (6 8 :AROMATIC) (8 2 :AROMATIC) (1 10 :AROMATIC) (10 5 :AROMATIC))
P-COUMAROYL-COA 4-coumaroyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (42);Annot. on value COA-GROUP, REPLACES-ATOM: (41); Annot. on value COA-GROUP, CONNECTED-TO: (46);Annot. on value COA-GROUP, REPLACES-ATOM: (45);
ATOM-CHARGES ((16 -1) (15 -1) (14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((3172 -6028) (3172 -4374) (8729 -8092) (4271 0) (2632 -3632) (1926 -6028) (8041 -2348) (5458 -6140) (7000 -6140) (0 -2330) (2576 -4002) (9826 -3353) (9714 -2348) (8877 -1530) (5458 -4486) (7000 -4486) (3474 -1364) (2906 -765) (8116 -6121) (751 -1114) (1429 -2372) (1477 -722) (2155 -1981) (10606 -6493) (4305 -2794) (1313 -2720) (5048 -2348) (1908 -2330) (3747 -4820) (8561 -5305) (8116 -6865) (8840 -5732) (10086 -7181) (3524 -2348) (1313 -4820) (4509 -5305) (7763 -5305) (9343 -4838) (8877 -3186) (6164 -5305) (5082 -1421) (4294 -928) (2632 -2775) (1926 -5174) (727 -1938) (2180 -1156) (8729 -7256) (9417 -6883) (9417 -6140) (2576 -4820) (10105 -5769) (3172 -5174) (8561 -4412) (9826 -3835) (10105 -4412) (8877 -3835) (8877 -2348) (5458 -5305) (7000 -5305)) ((8565 -3930) (9830 -4320) (10109 -3930) (8881 -4320) (3173 -6031) (3173 -4376) (8733 -8095) (4273 0) (2633 -3633) (1927 -6031) (8044 -2349) (5460 -6143) (7003 -6143) (0 -2331) (2577 -4004) (9830 -3354) (9718 -2349) (8881 -1531) (5460 -4488) (7003 -4488) (3476 -1365) (2907 -765) (8119 -6124) (751 -1114) (1430 -2373) (1478 -722) (2156 -1982) (10611 -6496) (4307 -2795) (1314 -2721) (5050 -2349) (1909 -2331) (3749 -4822) (8565 -5307) (8119 -6868) (8844 -5734) (10090 -7184) (3526 -2349) (1314 -4822) (4511 -5307) (7766 -5307) (9347 -4840) (8881 -3187) (6167 -5307) (5084 -1422) (4296 -928) (2633 -2776) (1927 -5176) (727 -1939) (2181 -1157) (8733 -7259) (9421 -6886) (9421 -6143) (2577 -4822) (10109 -5771) (3173 -5176) (8565 -4414) (9830 -3837) (10109 -4414) (8881 -3837) (8881 -2349) (5460 -5307) (7003 -5307))
STRUCTURE-BONDS ((54 56 1) (54 55 1) (53 56 1) (51 55 1) (50 52 1) (51 49 1) (49 48 2) (48 47 1) (44 50 1) (41 42 1) (40 59 1) (40 58 1) (39 57 1) (39 56 1) (38 55 1) (38 53 1) (37 59 1) (36 58 1) (35 44 1) (34 43 1) (48 33 1) (32 49 1) (47 31 2) (30 53 1) (30 37 1) (29 52 1) (29 36 1) (28 43 1) (27 41 1) (26 35 1) (26 28 1) (25 34 1) (25 27 1) (24 51 1) (33 24 2) (46 23 1) (22 46 2) (21 45 1) (23 21 2) (45 20 2) (20 22 1) (19 32 2) (31 19 1) (18 46 1) (17 42 1) (17 18 2) (16 59 1) (15 58 1) (14 57 1) (13 57 1) (12 54 1) (11 50 1) (10 45 1) (9 59 2) (8 58 2) (7 57 2) (6 44 2) (5 43 2) (4 42 2) (3 47 1) (2 52 1) (1 52 1)) ((58 60 1) (58 59 1) (57 60 1) (55 59 1) (54 56 1) (55 53 :AROMATIC) (53 52 :AROMATIC) (52 51 :AROMATIC) (48 54 1) (45 46 1) (44 63 1) (44 62 1) (43 61 1) (43 60 1) (42 59 1) (42 57 1) (41 63 1) (40 62 1) (39 48 1) (38 47 1) (52 37 :AROMATIC) (36 53 :AROMATIC) (51 35 :AROMATIC) (34 57 1) (34 41 1) (33 56 1) (33 40 1) (32 47 1) (31 45 1) (30 39 1) (30 32 1) (29 38 1) (29 31 1) (28 55 :AROMATIC) (37 28 :AROMATIC) (50 27 1) (26 50 2) (25 49 1) (27 25 2) (49 24 2) (24 26 1) (23 36 :AROMATIC) (35 23 :AROMATIC) (22 50 1) (21 46 1) (21 22 2) (20 63 1) (19 62 1) (18 61 1) (17 61 1) (16 58 1) (15 54 1) (14 49 1) (13 63 2) (12 62 2) (11 61 2) (10 48 2) (9 47 2) (8 46 2) (7 51 1) (6 56 1) (5 56 1) (4 60 1) (3 59 1) (2 58 1) (1 57 1))
STRUCTURE-ATOMS (C C N O O O O O O O O O O O O O C C C C C C C C C C C C C C N N N N N O O O O O S C C C C C C C C C N C C C C C P P P) (H H H H C C N O O O O O O O O O O O O O C C C C C C C C C C C C C C N N N N N O O O O O S C C C C C C C C C N C C C C C P P P)
P-HYDROXY-PHENYLPYRUVATE 4-hydroxyphenylpyruvate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((5000 -1238) (3571 -412) (4286 -2474) (0 0) (714 -1238) (1429 0) (1429 -1650) (2142 -412) (2857 -1650) (4286 -1650) (3571 -1238) (714 -412) (2142 -1238)) ((5001 -1238) (3572 -412) (4287 -2475) (0 0) (714 -1238) (1429 0) (1429 -1650) (2143 -412) (2858 -1650) (4287 -1650) (3572 -1238) (714 -412) (2143 -1238))
P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole AROMATIC-RINGS NIL (6 27 33 18 26)
ATOM-CHARGES ((28 -1) (27 -1) (22 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((178740 -174160) (-189060 128330) (-38960 -135200) (28650 20620) (28650 250930) (103120 50410) (-38960 -186770) (-122600 -135200) (-248640 249780) (-280720 -135200) (-114580 169580) (-200520 -51560) (135200 -269260) (1150 -318530) (-200520 -135200) (177600 162700) (135200 -318530) (-114580 237180) (71040 -126040) (28650 169580) (-44690 128330) (-318530 128330) (-248640 168430) (103120 132910) (178740 11460) (-114580 317390) (-200520 -213120) (-34370 237180) (233740 89370) (1150 -269260)) ((56115 -54676) (-59353 40288) (-12230 -42446) (8993 6475) (8993 78777) (32374 15827) (-12230 -58633) (360 -69424) (-38489 -42446) (-78058 78417) (-88129 -42446) (-35971 53237) (-62950 -16187) (42446 -84532) (56115 -70144) (360 -100000) (-62950 -42446) (55755 51079) (42446 -100000) (-35971 74460) (22302 -39568) (8993 53237) (-14029 40288) (-100000 40288) (-78058 52878) (32374 41727) (56115 3597) (42446 -69424) (-35971 99640) (-62950 -66906) (-12230 -74101) (-10791 74460) (73381 28058) (360 -84532))
STRUCTURE-BONDS ((30 13 1) (29 25 1) (28 18 1) (27 15 1) (26 18 2) (25 6 1) (24 16 1) (23 2 1) (22 23 1) (21 20 1) (20 24 1) (19 1 1) (18 11 1) (17 13 1) (16 29 2) (15 8 1) (14 30 1) (12 15 2) (11 21 1) (10 15 1) (9 23 2) (8 3 1) (7 30 1) (7 19 1) (6 24 2) (5 20 2) (4 6 1) (3 7 1) (2 11 1) (1 13 1) (1 25 1)) ((34 14 1) (33 27 :AROMATIC) (32 20 1) (31 7 1) (30 17 1) (29 20 2) (28 14 1) (27 6 :AROMATIC) (26 18 :AROMATIC) (25 2 1) (24 25 1) (23 22 1) (22 26 1) (21 1 1) (20 12 1) (19 14 1) (18 33 :AROMATIC) (17 9 1) (16 34 1) (15 1 1) (13 17 2) (12 23 1) (11 17 1) (10 25 2) (9 3 1) (8 34 1) (7 34 1) (7 21 1) (6 26 :AROMATIC) (5 22 2) (4 6 1) (3 7 1) (2 12 1) (1 14 1) (1 27 1))
STRUCTURE-ATOMS (C C C N O C C O O O C O C O P N O C O C N O C C N O O O C C) (C C C N O C C H O O O C O C H O P N O C O C N O C C N H O O H O C C)
PANTETHEINE-P 4'-phosphopantetheine ATOM-CHARGES ((22 -1) (20 -1)) NIL
DISPLAY-COORDS-2D ((1262 2477) (1974 2061) (719 3227) (1811 3163) (402 2097) (-414 2676) (1974 1238) (2686 2477) (2686 3300) (3402 2061) (4422 2368) (5134 1956) (5849 2368) (6564 1956) (5849 3195) (7505 2365) (8216 1954) (8931 2365) (-1273 2692) (-2097 2708) (-1289 1869) (-1259 3515)) ((1264 2480) (1977 2064) (720 3231) (1813 3167) (403 2100) (-415 2680) (1977 1240) (2690 2480) (2690 3304) (3406 2064) (4428 2371) (5141 1959) (5857 2371) (6573 1959) (5857 3199) (7515 2368) (8227 1956) (8943 2368) (-1275 2696) (-2100 2712) (-1291 1871) (-1261 3520))
PANTOTHENATE (R)-pantothenate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((57497 -18633) (28698 -18633) (0 -10396) (64674 -6327) (21631 1919) (42933 -10396) (50220 -6327) (7177 -6327) (35976 -6327) (57497 -10396) (28698 -10396) (21631 -6327) (14454 -10396) (10329 -17541) (18579 -17541)) ((2452 0) (2452 -2797) (9754 0) (4868 0) (0 -1398) (10971 -2088) (3669 -3487) (7284 -1398) (8519 -2088) (1217 -2088) (6103 -2088) (9754 -1398) (4868 -1398) (3669 -2088) (2452 -1398))
STRUCTURE-BONDS ((12 13 1) (11 12 1) (9 11 1) (8 13 1) (7 10 1) (6 9 1) (6 7 1) (12 5 1 :DOWN) (4 10 1) (3 8 1) (2 11 2) (1 10 2) (13 14 1) (13 15 1)) ((1 15 1) (2 15 1) (3 12 2) (4 13 2) (5 10 1) (6 12 1) (14 7 1 :UP) (8 9 1) (8 11 1) (9 12 1) (10 15 1) (11 13 1) (13 14 1) (14 15 1))
STRUCTURE-ATOMS (O O O O O C C C N C C C C C C) (C C O O O O O C C C N C C C C)
PANTOYL-LACTONE (R)-pantolactone DISPLAY-COORDS-2D ((5201 2946) (5201 3771) (6625 3771) (6625 2946) (5910 2530) (7340 2536) (7324 4575) (4984 4612) (4408 3999)) ((4729 2679) (4729 3429) (6024 3429) (6024 2679) (5374 2300) (6674 2306) (6659 4160) (4532 4193) (4008 3636))
PAPS phosphoadenosine-5'-phosphosulfate AROMATIC-RINGS NIL ((13 30 29 31 28 23) (4 3 13 23 10))
ATOM-CHARGES ((30 -1) (20 -1) (5 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-33052 -1514) (-24802 7153) (21669 -24071) (27412 -16761) (4856 33052) (-24802 -9346) (23340 23757) (9346 7780) (-1305 17805) (22191 -9346) (12375 15821) (14986 -20833) (22191 7467) (16134 2663) (1723 25428) (12375 22922) (-24802 -1514) (-888 -1514) (6213 -1514) (-7884 7153) (14986 -13106) (-7884 -1514) (-15925 -1514) (20938 15821) (-7884 -9346) (8302 -8720) (1305 -20625) (7884 -24697) (1305 -12584) (-6109 28248) (7884 -32947)) ((-100000 -4581) (-75039 21643) (65561 -72828) (82938 -50711) (14692 100000) (-75039 -28278) (70616 71880) (28278 23539) (-3949 53870) (67141 -28278) (37441 47867) (85150 22591) (45340 -63033) (67141 22591) (48815 8057) (5213 76935) (21011 36493) (37441 69352) (-75039 -4581) (-2686 -4581) (18799 -4581) (-23855 21643) (45340 -39652) (-23855 -4581) (-48183 -4581) (63349 47867) (-23855 -28278) (25118 -26382) (3949 -62401) (23855 -74724) (3949 -38073) (-18483 85466) (23855 -99684))
STRUCTURE-BONDS ((31 28 1) (30 15 1) (26 29 2) (28 12 1) (27 28 2) (29 27 1) (21 26 1) (25 22 2) (24 7 1) (24 13 1) (23 22 1) (22 18 1) (10 21 1) (20 22 1) (18 19 1) (17 23 1) (15 16 1) (14 13 1) (13 10 1) (12 3 1) (12 21 2) (11 8 1) (11 16 1) (11 24 1) (9 15 2) (8 19 1) (8 14 1) (6 17 2) (5 15 1) (4 10 1) (3 4 2) (2 17 1) (1 17 2)) ((33 30 1) (32 16 1) (28 31 :AROMATIC) (30 13 :AROMATIC) (29 30 :AROMATIC) (31 29 :AROMATIC) (23 28 :AROMATIC) (27 24 2) (26 7 1) (26 14 1) (25 24 1) (24 20 1) (10 23 :AROMATIC) (22 24 1) (20 21 1) (19 25 1) (16 18 1) (15 14 1) (14 12 1) (14 10 1) (13 3 :AROMATIC) (13 23 :AROMATIC) (11 8 1) (11 18 1) (11 26 1) (9 16 2) (8 17 1) (8 21 1) (8 15 1) (6 19 2) (5 16 1) (4 10 :AROMATIC) (3 4 :AROMATIC) (2 19 1) (1 19 2))
STRUCTURE-ATOMS (O O N C O O O C O N C C C O P O S O C O C P O C O N N C C O N) (O O N C O O O C O N C H C C O P H O S O C O C P O C O N N C C O N)
PHENYL-PYRUVATE phenylpyruvate AROMATIC-RINGS NIL (9 11 2 6 10 3)
ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((-1692 -387) (-1692 2357) (-1692 580) (-1692 -2370) (-1076 -1862) (-1040 1801) (-435 -423) (-1076 -907) (-2370 1052) (-1076 1052) (-2370 1801) (-435 -2309)) ((-7143 -1633) (-7143 9949) (-7143 2449) (-7143 -10000) (-4541 -7857) (-4388 7602) (-1837 -1786) (-4541 -3827) (-10000 4439) (-4541 4439) (-10000 7602) (-1837 -9745))
STRUCTURE-BONDS ((11 9 2) (10 6 1) (9 3 1) (8 5 1) (8 7 2) (6 2 2) (5 12 1) (5 4 2) (3 1 1) (3 10 2) (2 11 1) (1 8 1)) ((11 9 :AROMATIC) (10 6 :AROMATIC) (9 3 :AROMATIC) (8 5 1) (8 7 2) (6 2 :AROMATIC) (5 12 1) (5 4 2) (3 1 1) (3 10 :AROMATIC) (2 11 :AROMATIC) (1 8 1))
PHENYLACETALDEHYDE phenylacetaldehyde AROMATIC-RINGS NIL (5 4 2 3 6 1)
DISPLAY-COORDS-2D ((-13570 -3638) (-5550 -17608) (-13570 -17608) (-1567 -10862) (-5550 -3638) (-17608 -11021) (5941 -15685) (21841 -16866) (12881 -10862)) ((-14240 -3817) (-5824 -18477) (-14240 -18477) (-1644 -11398) (-5824 -3817) (-18477 -11565) (6234 -16459) (22919 -17698) (13516 -11398))
STRUCTURE-BONDS ((8 9 2) (7 9 1) (1 6 2) (6 3 1) (4 5 2) (4 7 1) (3 2 2) (2 4 1) (5 1 1)) ((8 9 2) (7 9 1) (1 6 :AROMATIC) (6 3 :AROMATIC) (4 5 :AROMATIC) (4 7 1) (3 2 :AROMATIC) (2 4 :AROMATIC) (5 1 :AROMATIC))
PHOSPHO-ENOL-PYRUVATE phosphoenolpyruvate ATOM-CHARGES ((6 -1) (3 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-11198 -3071) (4808 6544) (-19448 -11198) (-11198 5179) (-17649 10267) (-2946 -11198) (-11198 -19448) (-2079 19386) (-11198 -11198) (-2079 11136)) ((-5758 -1579) (2472 3365) (-10000 -5758) (-5758 2663) (-9075 5279) (-1515 -5758) (-5758 -10000) (-1069 9968) (-5758 -5758) (-1069 5726))
PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate AROMATIC-RINGS NIL (8 7 17 19 18)
ATOM-CHARGES ((22 -1) (12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((-19432 1014) (-26106 5863) (-23557 13709) (-15307 13709) (-12757 5863) (-4507 5863) (-33251 1738) (-40395 5863) (-47540 1738) (-43415 -5406) (-51665 8883) (-54685 -2387) (-27682 20854) (-11182 20854) (2167 1014) (-1958 13709) (6292 13709) (8841 5863) (2167 -7236) (15986 1738) (15986 -6512) (23130 5863)) ((2713 28911) (-20665 -10541) (-731 -29016) (-4802 -10541) (12631 -29016) (-4907 17325) (22441 11691) (16699 19101) (-13046 -10541) (12631 -24005) (-29016 -10541) (-4802 -15657) (-20665 -18579) (2713 20665) (-20665 -1982) (-731 -24005) (16908 4071) (9497 15970) (9497 8037) (1671 5011) (6262 -9706) (16908 -14508))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (1 5 1) (5 6 1 :UP) (2 7 1 :UP) (7 8 1) (8 9 1) (9 10 2) (9 11 1) (9 12 1) (3 13 1 :DOWN) (4 14 1 :DOWN) (15 6 1) (6 16 1) (16 17 2) (17 18 1) (15 18 2) (15 19 1) (18 20 1) (20 21 2) (20 22 1)) ((1 14 1) (2 9 1) (3 16 1) (4 12 1) (5 10 1) (6 14 2) (17 7 :AROMATIC) (7 8 :AROMATIC) (9 4 1) (11 2 1) (12 21 1) (12 16 1) (13 2 1) (14 18 1) (15 2 2) (16 10 1) (19 17 :AROMATIC) (8 18 :AROMATIC) (18 19 :AROMATIC) (20 19 1) (21 22 1) (22 17 1) (22 10 1))
STRUCTURE-ATOMS (O C C C C N C O P O O O O O C C N C N C O O) (O P O C O O C N O C O C O C O C N C C N O C)
PHOSPHORYL-CHOLINE phosphoryl-choline ATOM-CHARGES ((10 -1) (9 -1) (1 1)) ((1 1))
DISPLAY-COORDS-2D ((31029 -11779) (40649 -6188) (21134 -6141) (31029 -23375) (20625 -17738) (47806 -10292) (54938 -6146) (63159 -6141) (71409 -6141) (63157 2109) (63130 -14391)) ((28208 -10708) (36954 -5625) (19213 -5583) (28208 -21250) (18750 -16125) (43460 -9356) (49944 -5587) (57417 -5583) (64917 -5583) (57415 1917) (57391 -13083))
PHOSPHORYL-ETHANOLAMINE phosphoryl-ethanolamine ATOM-CHARGES ((7 -1) (6 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((-330 -3222) (384 -2810) (1099 -3222) (1814 -2810) (2635 -2805) (3460 -2805) (2633 -1980) (2635 -3630)) ((-3000 -29292) (3495 -25542) (9990 -29292) (16486 -25542) (23958 -25500) (31458 -25500) (23937 -18000) (23952 -33000))
PHYTOALEXIN-CMPD psoralen DISPLAY-COORDS-2D ((1650 825) (2364 412) (3079 825) (2364 -412) (3793 412) (3079 -825) (3793 -412) (4508 825) (4508 -825) (5222 412) (5222 -412) (6007 667) (6007 -667) (6492 0)) ((2000 1000) (2866 500) (3732 1000) (2866 -500) (4598 500) (3732 -1000) (4598 -500) (5464 1000) (5464 -1000) (6330 500) (6330 -500) (7281 809) (7281 -809) (7869 0))
PHYTOL phytol DISPLAY-COORDS-2D ((3309 2040) (4133 2015) (4524 1290) (4567 2717) (5392 2692) (5825 3394) (6649 3369) (7040 2642) (7083 4070) (7907 4045) (8341 4746) (9165 4722) (9599 5423) (10424 5398) (10857 6100) (11681 6075) (12115 6776) (12072 5349) (9556 3995) (2876 1340) (2894 578)) ((3310 2041) (4135 2016) (4526 1290) (4569 2718) (5394 2693) (5827 3395) (6652 3370) (7043 2643) (7086 4072) (7910 4047) (8344 4748) (9169 4724) (9603 5425) (10428 5400) (10861 6102) (11686 6077) (12120 6779) (12077 5351) (9560 3997) (2877 1340) (2895 578))
PORPHOBILINOGEN porphobilinogen AROMATIC-RINGS NIL (2 3 10 4 1)
ATOM-CHARGES ((16 -1) (14 -1) (9 1)) NIL
STRUCTURE-BONDS ((12 16 1) (12 15 2) (11 12 1) (2 11 1) (8 14 1) (8 13 2) (7 8 1) (6 7 1) (1 6 1) (5 9 1) (3 5 1) (4 10 1) (10 3 1) (3 2 2) (1 4 2) (2 1 1)) ((12 16 1) (12 15 2) (11 12 1) (2 11 1) (8 14 1) (8 13 2) (7 8 1) (6 7 1) (1 6 1) (5 9 1) (3 5 1) (4 10 :AROMATIC) (10 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
PREPHENATE prephenate ATOM-CHARGES ((16 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-15388 2935) (-15388 -11342) (-19592 -4125) (-3013 -4125) (15071 -15150) (-7138 2935) (3252 1825) (3252 9837) (11263 1825) (3252 -9677) (11581 -9677) (17292 -4046) (15071 -23161) (-7138 -11342) (-22527 -7933) (23082 -15150)) ((-6644 1267) (-6644 -4897) (-8459 -1781) (-1301 -1781) (6507 -6541) (-3082 1267) (1404 788) (1404 4247) (4863 788) (-10000 -377) (1404 -4178) (5000 -4178) (7466 -1747) (6507 -10000) (-3082 -4897) (-9726 -3425) (9966 -6541))
STRUCTURE-BONDS ((16 5 1) (15 3 1) (14 4 1) (13 5 2) (12 11 2) (11 10 1) (10 4 1) (9 7 1) (8 7 2) (7 4 1) (6 4 1) (5 11 1) (3 2 1) (2 14 2) (1 3 1) (1 6 2)) ((17 5 1) (16 3 1) (15 4 1) (14 5 2) (13 12 2) (12 11 1) (11 4 1) (10 3 1) (9 7 1) (8 7 2) (7 4 1) (6 4 1) (5 12 1) (3 2 1) (2 15 2) (1 3 1) (1 6 2))
STRUCTURE-ATOMS (C C C C C C C O O C C O O C O O) (C C C C C C C O O H C C O O C O O)
PROPIONATE propionate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((3630 -6626) (-3665 -10815) (3630 1607) (10779 -10743) (-10815 -6699)) ((3356 -6127) (-3389 -10000) (3356 1486) (9967 -9933) (-10000 -6194))
PRPP 5-phosphoribosyl 1-pyrophosphate ATOM-CHARGES ((10 -1) (9 -1) (8 -1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((8297 -19352) (76053 -8710) (59553 -8757) (27808 0) (45758 0) (8315 -2852) (0 -11079) (84303 -17125) (76153 -25210) (59553 -25257) (22263 -17072) (16500 -11167) (36783 -19370) (51303 -17072) (67803 -16942) (32658 -6677) (40908 -6677) (30107 -14520) (43454 -14520) (8250 -11102) (76053 -16960) (59553 -17007)) ((1408 -3284) (12906 -1478) (10106 -1486) (4719 0) (7765 0) (1411 -484) (0 -1880) (14306 -2906) (12923 -4278) (10106 -4286) (3778 -2897) (2800 -1895) (6242 -3287) (8706 -2897) (11506 -2875) (5542 -1133) (6942 -1133) (5109 -2464) (7374 -2464) (1400 -1884) (12906 -2878) (10106 -2886))
PSEUDOTROPINE pseudotropine ATOM-CHARGES (9 1) NIL
DISPLAY-COORDS-2D ((-11263 -5852) (-11263 2398) (-3663 -10803) (-4118 6523) (4196 -9661) (5124 4275) (7931 -3055) (16179 -2880) (-5798 -2834) (2452 -2834)) ((93790 -51750) (195020 -50670) (32980 -106140) (85110 -4270) (173410 -3200) (236370 17770) (237870 83550) (292900 18130) (23520 39000) (13490 -1780) (116970 -106140))
STRUCTURE-BONDS ((1 2 1) (1 3 1) (2 4 1) (3 5 1) (4 6 1) (5 7 1) (7 6 1) (7 8 1 :UP) (3 9 1 :UP) (4 9 1 :UP) (9 10 1)) ((1 2 1) (1 3 1) (3 4 1) (4 5 1) (5 6 1) (2 6 1) (6 7 1) (6 8 1) (4 9 1) (1 10 1) (10 9 1) (3 11 1))
STRUCTURE-ATOMS (C C C C C C C O N C) (C C N C C C H O C C C)
PURINE purine DISPLAY-COORDS-2D ((3079 412) (3079 -412) (3864 667) (2364 825) (3864 -667) (2364 -825) (4349 0) (1650 412) (1650 -412)) ((3732 500) (3732 -500) (4683 809) (2866 1000) (4683 -809) (2866 -1000) (5271 0) (2000 500) (2000 -500))
QUINATE L-quinate ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((9998 -8470) (2853 -4345) (2853 3905) (9998 8030) (17142 3905) (17142 -4345) (9998 16280) (4164 -14304) (15831 -14304) (9998 -20137) (24081 -14304) (24287 8030) (-4292 8030)) ((2649 -100000) (-65894 -54305) (38079 -70199) (2649 14570) (2649 -54305) (99669 -331) (93709 -67219) (-65894 14570) (2649 -77152) (2649 -8278) (-100000 -54967) (-65894 -8278) (-100000 -32119) (-65894 -100000) (78808 -32119) (-65894 -77152) (38079 -32119) (-65894 37417) (-100000 -9272) (2649 37417))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (4 7 1 :DOWN) (1 8 1 :DOWN) (1 9 1 :UP) (9 10 2) (9 11 1) (5 12 1 :UP) (3 13 1 :DOWN)) ((20 4 1) (19 13 1) (18 8 1) (17 3 1) (17 9 1) (16 9 1) (15 17 1) (14 16 1) (13 16 1) (12 8 1) (11 13 1) (10 4 1) (8 13 1) (8 4 1) (7 15 1) (6 15 2) (5 9 1) (4 17 1) (2 16 1) (1 9 1))
STRUCTURE-ATOMS (C C C C C C O O C O O O O) (H O O C H O O C C H O O C H C C C H H H)
QUINOLINATE quinolinate AROMATIC-RINGS NIL (6 12 11 10 7 3)
ATOM-CHARGES ((2 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((715500 1035600) (2400 1448000) (-7300 -196500) (1448000 -201300) (-715500 1021100) (-715500 201300) (-7300 -1055100) (-1448000 1423700) (715500 201300) (-715500 -1452800) (-1452800 -1055100) (-1452800 -225600)) ((492490 712850) (1670 996660) (-5010 -135230) (996660 -138560) (-492490 702840) (-492490 138560) (-5010 -726210) (-996660 979970) (492490 138560) (-492490 -1000000) (-1000000 -726210) (-1000000 -155260))
STRUCTURE-BONDS ((11 12 1) (12 6 2) (10 11 2) (7 10 1) (9 3 1) (8 5 2) (3 7 2) (6 3 1) (5 6 1) (4 9 2) (2 5 1) (1 9 1)) ((11 12 :AROMATIC) (12 6 :AROMATIC) (10 11 :AROMATIC) (7 10 :AROMATIC) (9 3 1) (8 5 2) (3 7 :AROMATIC) (6 3 :AROMATIC) (5 6 1) (4 9 2) (2 5 1) (1 9 1))
R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE R-4'-phosphopantothenoyl-L-cysteine ATOM-CHARGES ((10 -1) (9 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((3524 -2154) (2649 -2195) (8187 0) (8219 -3292) (4587 -2074) (825 -2101) (8889 -1267) (3831 -4096) (825 -3751) (0 -2926) (6023 -1197) (6026 -2876) (6773 -852) (6749 -3274) (2398 -3273) (5308 -3282) (7491 -2084) (1650 -2926) (8192 -825) (7488 -2909) (4577 -2899) (7491 -1259) (3841 -3272) (3120 -2873) (825 -2926)) ((5981 -3655) (4495 -3725) (13893 0) (13948 -5587) (7785 -3520) (1400 -3566) (15085 -2150) (6501 -6952) (1400 -6366) (0 -4966) (10222 -2032) (10227 -4881) (11494 -1446) (11453 -5556) (4070 -5555) (9008 -5570) (12712 -3536) (2800 -4966) (13903 -1400) (12708 -4936) (7768 -4920) (12712 -2136) (6519 -5553) (5294 -4875) (1400 -4966))
S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE S-adenosyl-4-methylthio-2-oxobutanoate AROMATIC-RINGS NIL ((23 22 26 25 24) (21 18 19 20 23 22))
ATOM-CHARGES ((8 1) (5 -1)) ((8 1))
DISPLAY-COORDS-2D ((50928 31373) (43789 27251) (36650 31373) (29511 27251) (22386 31396) (29538 19006) (36650 39617) (58068 27251) (58068 19007) (82804 43098) (85352 35211) (78636 30411) (72014 35211) (74514 43098) (64184 32631) (69646 49750) (87655 49763) (69752 11816) (69752 20151) (76892 24365) (76892 7694) (84122 11816) (84122 20151) (92034 22669) (96888 16027) (92056 9253) (76869 -550)) ((46333 28542) (39838 24792) (33343 28542) (26848 24792) (20366 28563) (26873 17291) (33343 36042) (52829 24792) (52829 17292) (75333 39209) (77651 32034) (71541 27667) (65516 32034) (67791 39209) (58393 29687) (63362 45261) (79746 45273) (63458 10750) (63458 18333) (69954 22167) (69954 7000) (76532 10750) (76532 18333) (83730 20624) (88146 14581) (83750 8418) (69933 -500))
STRUCTURE-BONDS ((21 27 1) (26 22 1) (25 26 2) (24 25 1) (23 24 1) (22 23 1) (21 22 2) (23 20 2) (20 19 1) (19 18 2) (18 21 1) (15 8 1) (10 17 1 :DOWN) (14 16 1 :DOWN) (11 24 1 :UP) (13 15 1 :UP) (14 10 1) (13 14 1) (12 13 1) (11 12 1) (10 11 1) (8 9 1) (1 8 1) (3 7 2) (3 4 1) (4 6 2) (4 5 1) (2 3 1) (1 2 1)) ((21 27 1) (26 22 :AROMATIC) (25 26 :AROMATIC) (24 25 :AROMATIC) (23 24 :AROMATIC) (22 23 :AROMATIC) (21 22 :AROMATIC) (23 20 :AROMATIC) (20 19 :AROMATIC) (19 18 :AROMATIC) (18 21 :AROMATIC) (15 8 1) (10 17 1 :DOWN) (14 16 1 :DOWN) (11 24 1 :UP) (13 15 1 :UP) (14 10 1) (13 14 1) (12 13 1) (11 12 1) (10 11 1) (8 9 1) (1 8 1) (3 7 2) (3 4 1) (4 6 2) (4 5 1) (2 3 1) (1 2 1))
S-ADENOSYLMETHIONINAMINE S-adenosyl-L-methioninamine AROMATIC-RINGS NIL ((17 18 19 20 21) (13 14 15 16 18 17))
ATOM-CHARGES ((5 1) (1 1)) ((5 1))
DISPLAY-COORDS-2D ((2262 68758) (8272 74196) (16222 71989) (19142 64229) (27414 64461) (63016 81451) (45093 81542) (53847 62205) (60651 67125) (58151 74848) (49799 74848) (47202 67009) (50860 54908) (43862 50427) (43722 42478) (50933 38357) (58072 50781) (58084 42575) (65911 40094) (70666 46672) (65893 53347) (50988 30127) (39369 64595) (27372 54774)) ((371 11279) (1357 12171) (2661 11809) (3140 10536) (4497 10574) (10337 13361) (7397 13376) (8833 10204) (9949 11011) (9539 12278) (8169 12278) (7743 10992) (8343 9007) (7195 8272) (7172 6968) (8355 6292) (9526 8330) (9528 6984) (10812 6577) (11592 7656) (10809 8751) (8364 4942) (6458 10596) (4490 8985))
STRUCTURE-BONDS ((5 24 1) (5 23 1) (9 21 1 :UP) (16 22 1) (17 21 1) (21 20 1) (20 19 2) (19 18 1) (18 17 2) (18 16 1) (16 15 2) (15 14 1) (14 13 2) (13 17 1) (11 7 1 :DOWN) (10 6 1 :DOWN) (12 23 1 :UP) (9 10 1) (11 10 1) (8 9 1) (12 11 1) (12 8 1) (4 5 1) (4 3 1) (2 3 1) (2 1 1 :UP)) ((5 24 1) (5 23 1) (9 21 1 :UP) (16 22 1) (17 21 :AROMATIC) (21 20 :AROMATIC) (20 19 :AROMATIC) (19 18 :AROMATIC) (18 17 :AROMATIC) (18 16 :AROMATIC) (16 15 :AROMATIC) (15 14 :AROMATIC) (14 13 :AROMATIC) (13 17 :AROMATIC) (11 7 1 :DOWN) (10 6 1 :DOWN) (12 23 1 :UP) (9 10 1) (11 10 1) (8 9 1) (12 11 1) (12 8 1) (4 5 1) (4 3 1) (2 3 1) (2 1 1 :UP))
S-ALLANTOIN S-allantoin DISPLAY-COORDS-2D ((1494 -14211) (0 0) (36548 -22882) (7507 -22882) (22028 -25182) (13054 -5812) (26153 -12486) (4849 -6674) (28703 -20333) (15354 -20333) (17903 -12486)) ((2535 -24116) (0 0) (62022 -38830) (12740 -38830) (37381 -42733) (22152 -9863) (44381 -21189) (8229 -11326) (48708 -34504) (26055 -34504) (30381 -21189))
S-COCLAURINE (S)-coclaurine AROMATIC-RINGS NIL ((6 4 15 5 7 16) (9 18 20 8 17 19))
ATOM-CHARGES (13 1) NIL
DISPLAY-COORDS-2D ((0 -373) (6448 -4124) (736 -1650) (5736 -2887) (5021 -4124) (5021 -2473) (4307 -3711) (2164 -1650) (2164 0) (4307 -412) (3593 0) (3530 -2411) (4307 -1238) (736 0) (5736 -3711) (4307 -2887) (1450 -1238) (2878 -412) (1450 -412) (2878 -1238) (3593 -1650)) ((0 -373) (6451 -4125) (736 -1650) (5737 -2888) (5022 -4125) (5022 -2475) (4308 -3712) (2165 -1650) (2165 0) (4308 -412) (3594 0) (3531 -2412) (4308 -1238) (736 0) (5737 -3712) (4308 -2888) (1450 -1238) (2879 -412) (1450 -412) (2879 -1238) (3594 -1650) (2884 -2091))
STRUCTURE-BONDS ((1 14 1) (2 15 1) (3 17 1) (4 6 2) (15 4 1) (7 5 1) (5 15 2) (6 16 1) (16 7 2) (17 8 2) (8 20 1) (18 9 1) (9 19 2) (10 11 1) (10 13 1) (11 18 1) (12 16 1) (12 21 1 :DOWN) (13 21 1) (14 19 1) (19 17 1) (20 18 2) (20 21 1)) ((21 22 1 :DOWN) (1 14 1) (2 15 1) (3 17 1) (4 6 :AROMATIC) (15 4 :AROMATIC) (7 5 :AROMATIC) (5 15 :AROMATIC) (6 16 :AROMATIC) (16 7 :AROMATIC) (17 8 :AROMATIC) (8 20 :AROMATIC) (18 9 :AROMATIC) (9 19 :AROMATIC) (10 11 1) (10 13 1) (11 18 1) (12 16 1) (21 12 1) (13 21 1) (14 19 1) (19 17 :AROMATIC) (20 18 :AROMATIC) (20 21 1))
STRUCTURE-ATOMS (C O O C C C C C C C C C N O C C C C C C C) (C O O C C C C C C C C C N O C C C C C C C H)
S-LACTOYL-GLUTATHIONE S-lactoyl-glutathione ATOM-CHARGES ((9 -1) (7 1) (6 -1)) NIL
DISPLAY-COORDS-2D ((151380 -356530) (212220 -49520) (-356530 -49520) (282960 -90550) (-213630 -49520) (-430100 -91960) (-285790 -175430) (22640 -430100) (428680 -87720) (353700 -48100) (140070 -90550) (66500 -223540) (-1420 -90550) (69320 -49520) (-144310 -90550) (140070 -175430) (19810 -291450) (-73570 35370) (39620 -141480) (-285790 -90550) (353700 36790) (66500 -356530) (-356530 35370) (-65080 -291450) (-73570 -49520)) ((35197 -82895) (49342 -11513) (-82895 -11513) (65789 -21053) (-49671 -11513) (-100000 -21382) (-66447 -40789) (5263 -100000) (99671 -20395) (82237 -11184) (32566 -21053) (15461 -51974) (-329 -21053) (16118 -11513) (-33553 -21053) (32566 -40789) (4605 -67763) (-17105 8224) (9211 -32895) (-66447 -21053) (82237 8553) (15461 -82895) (-82895 8224) (-15132 -67763) (-17105 -11513))
S-N-METHYLCOCLAURINE S-N-methylcoclaurine AROMATIC-RINGS NIL ((7 5 15 6 8 16) (10 18 20 9 17 19))
ATOM-CHARGES (22 1) NIL
DISPLAY-COORDS-2D ((0 -373) (5022 -1650) (6451 -4125) (736 -1650) (5022 -4125) (5737 -2888) (4308 -3712) (5022 -2475) (2165 -1650) (2165 0) (3594 0) (4308 -412) (3594 -2475) (736 0) (5737 -3712) (4308 -2888) (1450 -1238) (2879 -412) (1450 -412) (2879 -1238) (3594 -1650) (4308 -1238)) ((0 -373) (5022 -1650) (6451 -4125) (736 -1650) (5022 -4125) (5737 -2888) (4308 -3712) (5022 -2475) (2165 -1650) (2165 0) (3594 0) (4308 -412) (3594 -2475) (736 0) (5737 -3712) (4308 -2888) (1450 -1238) (2879 -412) (1450 -412) (2879 -1238) (3594 -1650) (4308 -1238) (2879 -2062))
STRUCTURE-BONDS ((1 14 1) (2 22 1) (3 15 1) (4 17 1) (5 7 2) (15 5 1) (8 6 1) (6 15 2) (7 16 1) (16 8 2) (17 9 2) (9 20 1) (18 10 1) (10 19 2) (11 12 1) (11 18 1) (12 22 1) (13 16 1) (21 13 1 :UP) (14 19 1) (19 17 1) (20 18 2) (20 21 1) (21 22 1)) ((21 23 1 :DOWN) (1 14 1) (2 22 1) (3 15 1) (4 17 1) (5 7 :AROMATIC) (15 5 :AROMATIC) (8 6 :AROMATIC) (6 15 :AROMATIC) (7 16 :AROMATIC) (16 8 :AROMATIC) (17 9 :AROMATIC) (9 20 :AROMATIC) (18 10 :AROMATIC) (10 19 :AROMATIC) (11 12 1) (11 18 1) (12 22 1) (13 16 1) (21 13 1) (14 19 1) (19 17 :AROMATIC) (20 18 :AROMATIC) (20 21 1) (21 22 1))
STRUCTURE-ATOMS (C C O O C C C C C C C C C O C C C C C C C N) (C C O O C C C C C C C C C O C C C C C C C N H)
SACCHAROPINE saccharopine ATOM-CHARGES (13 3) NIL
DISPLAY-COORDS-2D ((-32463 -6733) (-25319 -10858) (-18174 -6733) (-11030 -10858) (-3885 -6733) (3259 -10858) (10404 -6733) (17548 -10858) (24692 -6733) (31837 -19107) (17548 5642) (10404 -14983) (-32463 1517) (-39608 -2608) (-44838 -13878) (31837 -10858) (38982 -6733) (10404 1517) (3259 5642) (-36588 -13878) (-32463 -21022)) ((6215 -6150) (-4812 -10000) (-3018 -4943) (-1419 -10000) (-3018 -8793) (-1419 -7814) (8075 -5073) (-6444 -9021) (6215 -3964) (4421 -5073) (-8108 -7814) (2594 -6150) (-8108 -10000) (473 -8891) (9967 -6183) (8075 -2887) (-1093 -6150) (734 -5073) (-10000 -8891))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1) (9 16 1) (7 18 1) (7 12 1 :DOWN) (1 13 1) (1 14 1 :UP) (1 20 1 :DOWN) (10 16 1) (16 17 2) (11 18 1) (18 19 2) (15 20 1) (20 21 2)) ((19 13 1) (18 17 1) (17 3 1) (16 7 2) (15 7 1) (14 4 1) (13 8 1) (12 18 1) (11 13 2) (10 12 1) (9 1 1) (8 2 1) (7 1 1) (6 4 2) (5 4 1) (3 5 1) (2 5 1) (1 10 1))
STRUCTURE-ATOMS (C C C C C N C C C O O H N H O C O C O C O) (C C N C C O C C N C O C C O O O C C O)
SCOPOLETIN scopoletin DISPLAY-COORDS-2D ((16499 -11197) (16499 -19446) (23644 -7072) (30789 -11197) (23644 1179) (37933 -7072) (16499 5304) (30789 5304) (37933 1179) (45078 -11197) (45078 5304) (52222 -7072) (52222 1179) (59366 5304)) ((16500 -11197) (16500 -19447) (23645 -7072) (30790 -11197) (23645 1179) (37934 -7072) (16500 5304) (30790 5304) (37934 1179) (45079 -11197) (45079 5304) (52224 -7072) (52224 1179) (59368 5304))
STRUCTURE-BONDS ((12 13 1) (8 9 2) (13 14 2) (11 13 1) (10 12 2) (9 11 1) (6 10 1) (6 9 1) (5 8 1) (5 7 1) (4 6 2) (3 5 2) (3 4 1) (1 3 1) (1 2 1)) ((12 13 1) (8 9 1) (13 14 2) (11 13 1) (10 12 2) (9 11 1) (6 10 1) (6 9 2) (5 8 2) (5 7 1) (4 6 1) (3 5 1) (3 4 2) (1 3 1) (1 2 1))
SECOLOGANIN-CPD secologanin DISPLAY-COORDS-2D ((1568 -3768) (4997 -6258) (776 -5142) (3170 -6258) (0 -1908) (2280 0) (776 -566) (3719 -663) (2280 -3364) (1568 -4738) (4480 -4398) (776 -2134) (2280 -4851) (4123 -6258) (4480 -3541) (2280 -2070) (3719 -2280) (3719 -5676) (3719 -4867) (2280 -485) (1568 -938) (2959 -922) (1568 -1779) (2959 -1747) (3719 -3089) (2959 -3541) (2959 -4398)) ((5112 -4683) (5154 -8953) (2694 -6471) (8583 -10749) (1333 -8832) (5444 -10749) (0 -3277) (3916 0) (1333 -972) (6388 -1139) (3916 -5777) (2694 -8138) (7694 -7554) (1333 -3666) (3916 -8332) (7082 -10749) (7694 -6082) (3916 -3555) (6388 -3916) (6388 -9749) (6388 -8360) (3916 -833) (2694 -1611) (5083 -1583) (2694 -3055) (5083 -3000) (6388 -5305) (5083 -6082) (5083 -7554))
STRUCTURE-BONDS ((26 27 1) (25 26 1) (22 24 1) (21 23 1) (20 22 1) (20 21 1) (19 27 1) (18 19 1) (25 17 1 :UP) (24 17 1 :UP) (16 24 1) (16 23 1) (15 25 1) (14 18 1) (27 13 1 :DOWN) (23 12 1 :UP) (11 19 2) (11 15 1) (10 13 1) (26 9 1 :DOWN) (22 8 1 :DOWN) (21 7 1 :DOWN) (20 6 1 :UP) (5 12 1) (4 18 2) (3 10 2) (2 14 1) (1 9 2)) ((28 29 1) (27 28 1) (24 26 1) (23 25 1) (22 24 1) (22 23 1) (21 29 1) (20 21 1) (27 19 1 :UP) (26 19 1 :UP) (18 26 1) (18 25 1) (17 27 1) (16 20 1) (15 29 1) (25 14 1 :UP) (13 21 2) (13 17 1) (12 15 1) (11 28 1) (24 10 1 :DOWN) (23 9 1 :DOWN) (22 8 1 :UP) (7 14 1) (6 20 2) (5 12 2) (4 16 1) (3 11 2) (29 2 1 :UP) (28 1 1 :UP))
STRUCTURE-ATOMS (C C O O O O O O C C C C C O O O O C C C C C C C C C C) (H H C C O O O O O O C C C C C O O O O C C C C C C C C C C)
SEROTONIN serotonin AROMATIC-RINGS NIL ((1 11 10 3 4) (10 2 8 6 13 11))
ATOM-CHARGES (7 1) NIL
DISPLAY-COORDS-2D ((92560 -74320) (-99990 45940) (33780 37830) (92560 -4050) (165520 -195250) (-170250 -79050) (235790 -236460) (-170250 1350) (-26350 -4050) (-26350 -74320) (-236460 -129040) (-99990 -122280) (165520 -113500)) ((39143 -31429) (-42286 19429) (14286 16000) (39143 -1714) (70000 -82571) (-72000 -33429) (99714 -100000) (-72000 571) (14571 50571) (-11143 -1714) (-11143 -31429) (-100000 -54571) (-42286 -51714) (70000 -48000))
STRUCTURE-BONDS ((13 1 1) (12 10 1) (11 6 1) (10 1 1) (9 2 1) (9 10 2) (8 6 1) (7 5 1) (6 12 2) (5 13 1) (4 3 1) (3 9 1) (2 8 2) (1 4 2)) ((14 1 1) (13 11 :AROMATIC) (12 6 1) (11 1 :AROMATIC) (10 2 :AROMATIC) (10 11 :AROMATIC) (9 3 1) (8 6 :AROMATIC) (7 5 1) (6 13 :AROMATIC) (5 14 1) (4 3 :AROMATIC) (3 10 :AROMATIC) (2 8 :AROMATIC) (1 4 :AROMATIC))
STRUCTURE-ATOMS (C C N C C C N C C C O C C) (C C N C C C N C H C C O C C)
SHIKIMATE shikimate ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((17747 -8968) (-17974 3407) (3459 -8968) (-10831 -8968) (10603 -13093) (3459 -718) (10603 -21342) (-3686 -13093) (-10831 -718) (-17974 -13093) (-3686 11657) (-3686 3407)) ((99669 3471) (-100000 -55372) (1818 -50413) (37190 -30579) (-65950 -75207) (77521 -30579) (1818 15702) (93719 -69256) (1818 -100000) (-100000 -5785) (1818 -75207) (-100000 -30579) (-65950 -50413) (-65950 -9091) (-65950 15702) (-65950 40496) (-65950 -100000) (1818 40496))
STRUCTURE-BONDS ((12 9 1) (12 6 1) (12 11 1 :UP) (4 10 1 :DOWN) (9 4 1) (7 5 1) (6 3 2) (5 3 1) (4 8 1) (3 8 1) (9 2 1 :UP) (1 5 2)) ((18 7 1) (17 5 1) (16 15 1) (15 12 1) (15 7 1) (14 15 1) (13 5 1) (12 5 1) (10 12 1) (9 11 1) (8 6 1) (7 4 2) (6 4 1) (5 11 1) (4 11 1) (3 11 1) (2 12 1) (1 6 2))
STRUCTURE-ATOMS (O O C C C C O C C O O C) (O O H C C C C O H H C C O O C H H H)
SHIKIMATE-5P shikimate-3-phosphate ATOM-CHARGES ((13 -1) (12 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((15842 -9690) (8697 -5565) (8697 2685) (15842 6810) (22986 2685) (22986 -5565) (30131 6810) (30131 15060) (37276 2685) (15842 -17940) (22987 -22065) (30131 -26190) (18862 -29210) (1552 -9690) (1552 6810) (27112 -14921)) ((93698 -66501) (3151 14096) (38972 -32670) (3151 -100000) (79768 -32670) (3151 35987) (-65506 14096) (-65506 35987) (-65506 -78109) (-42952 2488) (3151 -56219) (99668 -2156) (-65506 -23383) (-65506 -56219) (3151 -78109) (-100000 -10779) (-100000 -54561) (-42952 -48259) (-18408 -23383) (-100000 -32670) (-42952 -23383) (-65506 -100000))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 2) (1 6 1) (5 7 1) (7 8 1) (7 9 2) (1 10 1 :DOWN) (10 11 1) (11 12 1) (11 13 1) (2 14 1 :DOWN) (3 15 1 :UP) (11 16 2)) ((22 9 1) (21 13 1) (20 7 1) (20 9 1) (19 21 1) (18 21 1) (17 20 1) (16 20 1) (15 9 1) (14 9 1) (13 7 1) (12 5 2) (11 15 1) (10 21 2) (8 7 1) (6 2 1) (5 3 1) (4 15 1) (3 2 2) (3 15 1) (2 7 1) (1 5 1))
STRUCTURE-ATOMS (C C C C C C C O O O P O O O O O) (O C C H C H C H C O H O O O C H O O O C P H)
SINAPALDEHYDE sinapaldehyde AROMATIC-RINGS NIL (14 15 11 10 4 2)
DISPLAY-COORDS-2D ((-26729 -7757) (-14180 -642) (-18231 5188) (-5879 -642) (26630 -8448) (-18527 -20998) (4990 -12105) (-18527 -26729) (12500 -7559) (-1729 -7757) (-6077 -15069) (-18231 13389) (19219 -12105) (-18527 -7757) (-14180 -15069)) ((-100000 -29020) (-53050 -2403) (-68207 19408) (-21996 -2403) (99630 -31608) (-69316 -78558) (18669 -45287) (-69316 -100000) (46765 -28281) (-6470 -29020) (-22736 -56377) (-68207 50092) (71904 -45287) (-69316 -29020) (-53050 -56377))
STRUCTURE-BONDS ((15 14 1) (15 6 1) (14 2 2) (13 5 2) (11 15 2) (10 11 1) (10 7 1) (9 13 1) (7 9 2) (6 8 1) (4 10 2) (3 2 1) (3 12 1) (2 4 1) (1 14 1)) ((15 14 :AROMATIC) (15 6 1) (14 2 :AROMATIC) (13 5 2) (11 15 :AROMATIC) (10 11 :AROMATIC) (10 7 1) (9 13 1) (7 9 2) (6 8 1) (4 10 :AROMATIC) (3 2 1) (3 12 1) (2 4 :AROMATIC) (1 14 1))
SINAPATE sinapate ATOM-CHARGES (16 -1) NIL
DISPLAY-COORDS-2D ((5222 1650) (5937 1238) (4508 1238) (3793 1650) (4508 412) (3793 2475) (3079 1238) (3793 0) (2364 1650) (3079 412) (3793 -825) (1650 1238) (3079 -1238) (3079 -2062) (2364 -2475) (3793 -2475)) ((6330 2000) (7196 1500) (5464 1500) (4598 2000) (5464 500) (4598 3000) (3732 1500) (4598 0) (2866 2000) (3732 500) (4598 -1000) (2000 1500) (3732 -1500) (3732 -2500) (2866 -3000) (4598 -3000))
SINAPOYL-COA sinapoyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (16);Annot. on value COA-GROUP, CONNECTED-TO: (14); Annot. on value COA-GROUP, REPLACES-ATOM: (12);Annot. on value COA-GROUP, CONNECTED-TO: (58);
AROMATIC-RINGS NIL ((18 21 59 9 51) (21 28 14 57 22 18) (62 25 27 11 3 35))
ATOM-CHARGES ((35 -1) (26 -1) (20 -1) (18 -1)) NIL
DISPLAY-COORDS-2D ((-2705 -1188) (4440 2937) (4440 11187) (-2705 15312) (-9850 11187) (-9850 2937) (-2705 23562) (-16995 15312) (11584 15312) (18729 11187) (-24139 11187) (-2705 -9438) (-9850 -13563) (-9850 -21813) (-2705 -25938) (-16995 -25938) (-69543 21794) (-101580 2835) (-67050 36281) (-87978 -12110) (-61732 19140) (-54021 32091) (-98424 14340) (-51038 11150) (-67002 -30136) (-93219 44798) (-90465 -711) (-80237 29782) (-88442 -26042) (-54993 23899) (-94249 6620) (-46441 35346) (-76282 17034) (-76719 44743) (-84942 53021) (-95593 -21927) (-59287 11260) (-84997 36521) (-90770 19527) (-94921 -7654) (-82891 21972) (-84969 44771) (-99377 -14597) (-48384 18962) (-39832 30408) (-101864 -3197) (-86918 10404) (-34194 17279) (-40803 22217) (-71988 29672) (-74153 -26021) (-81292 -30157) (-74165 -17771) (-81280 -38407) (-92557 -33193) (-84328 -18891) (-59863 -26001) (-52713 -30115) (-45574 -25980) (-38423 -30094) (-31285 -25959) (-24134 -30074) (-45586 -17730)) ((710382 -382514) (617486 -169399) (-557377 153005) (-98361 -16393) (-131148 -366120) (710382 -590164) (133880 -590164) (270492 -590164) (997268 -754098) (598361 -590164) (-756831 153005) (306011 -240437) (710382 -464481) (647541 -806011) (-882514 -385246) (-855191 300546) (270492 -453552) (827869 -707650) (270492 -2732) (-229508 -166667) (827869 -811475) (745902 -650273) (-226776 -573770) (-316940 -521858) (-756831 -202186) (754098 -169399) (-863388 -21858) (734973 -863388) (734973 -1000000) (489071 -453552) (754098 -461749) (-1000000 -21858) (489071 -590164) (754098 -289617) (-453552 -21858) (-54645 -573770) (30055 -521858) (754098 -32787) (199453 -306011) (-2732 -169399) (-54645 -710382) (-226776 -710382) (885246 -379781) (-139344 -385246) (-286885 -128415) (926230 -382514) (754098 -379781) (885246 -461749) (926230 -464481) (-882514 -521858) (926230 -655738) (-139344 -521858) (-855191 437158) (270492 -726776) (-316940 -224044) (-131148 -229508) (647541 -702186) (109290 -142077) (923497 -852459) (885246 -297814) (-54645 -437158) (-557377 -202186) (489071 -726776) (374317 -590164) (887978 -169399) (109290 -232240) (816940 -524590))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (1 6 1) (4 7 1) (5 8 1) (3 9 1) (9 10 1) (8 11 1) (1 12 1) (12 13 2) (13 14 1) (14 15 2) (14 16 1) (62 16 1) (17 21 1 :UP) (17 50 1) (18 31 1) (50 19 1 :DOWN) (20 40 1) (21 37 1) (32 22 2) (23 39 1) (24 44 1) (25 51 1) (26 42 1) (27 31 1) (28 50 1) (29 36 1) (22 30 1) (30 21 1) (31 23 1) (45 32 1) (33 17 1) (34 42 2) (35 42 1) (36 43 1) (37 24 2) (38 42 1) (28 38 1 :DOWN) (41 39 1 :UP) (40 27 1) (41 33 1) (41 28 1) (43 40 1) (44 30 2) (49 45 2) (46 40 2) (47 31 2) (48 49 1) (44 49 1) (51 52 1) (52 29 1) (53 51 2) (52 54 1 :UP) (29 55 1) (29 56 1) (25 57 1) (57 58 1) (58 59 1) (59 60 1) (60 61 1) (61 62 1) (59 63 2)) ((67 49 1) (66 40 1) (65 26 1) (64 33 1) (63 33 2) (62 25 :AROMATIC) (61 36 1) (60 43 1) (59 21 :AROMATIC) (58 12 1) (57 14 :AROMATIC) (56 20 1) (55 24 1) (54 8 2) (52 36 1) (51 9 :AROMATIC) (49 51 1) (49 43 1) (48 43 1) (47 43 1) (46 49 1) (45 4 2) (44 52 1) (42 23 2) (41 36 1) (40 56 1) (39 66 1) (38 26 1) (37 7 1) (36 37 1) (35 62 :AROMATIC) (35 45 1) (34 26 1) (34 47 1) (33 10 1) (32 27 1) (31 47 1) (30 33 1) (29 28 1) (28 21 :AROMATIC) (27 11 :AROMATIC) (25 27 :AROMATIC) (25 15 1) (24 23 1) (23 52 1) (22 57 :AROMATIC) (21 18 :AROMATIC) (20 55 1) (19 58 2) (18 22 :AROMATIC) (18 51 :AROMATIC) (17 8 1) (16 11 1) (16 53 1) (15 50 1) (14 28 :AROMATIC) (13 67 1) (13 47 1) (12 39 1) (11 3 :AROMATIC) (10 6 1) (9 59 :AROMATIC) (8 64 1) (7 8 1) (6 13 1) (5 56 2) (4 58 1) (3 35 :AROMATIC) (2 26 2) (1 13 1))
STRUCTURE-ATOMS (C C C C C C O O O C C C C C O S C O O O N N O N N O O C C C P C O O O C C O C P C P O C N O O N C C C C O O C C C C C N C C O) (H O C C O C O P C O C S C N O O O C O C C N C N C P C C N O H O P O C C C O C N C O C O C H C H C C N C C O C C C C N O C C O O O C O)
SINAPOYL-S-MALATE sinapoyl-(S)-malate AROMATIC-RINGS NIL (11 20 12 22 23 21)
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((0 -3712) (4287 -3712) (2143 0) (2858 -7838) (3572 -4950) (714 0) (4287 -7838) (2143 -6600) (1429 -1238) (2143 -1650) (1429 -2888) (2858 -2888) (3572 -6600) (714 -4125) (3572 -4125) (2143 -4950) (1429 -412) (3572 -7425) (2858 -5362) (2143 -2475) (1429 -3712) (2858 -3712) (2143 -4125) (2858 -6188)) ((0 -6300) (7275 -6300) (3637 0) (4850 -13300) (6062 -8400) (1212 0) (7275 -13300) (3637 -11200) (2425 -2100) (3637 -2800) (2425 -4900) (4850 -4900) (6062 -11200) (1212 -7000) (6062 -7000) (3637 -8400) (2425 -700) (6062 -12600) (4850 -9100) (3637 -4200) (2425 -6300) (4850 -6300) (3637 -7000) (4850 -10500))
STRUCTURE-BONDS ((23 22 2) (21 23 1) (19 24 1) (16 23 1) (16 19 1) (15 22 1) (14 21 1) (13 24 1) (13 18 1) (22 12 1) (12 20 2) (11 21 2) (20 11 1) (10 20 1) (9 17 1) (9 10 2) (24 8 1 :UP) (7 18 1) (6 17 1) (5 19 2) (4 18 2) (3 17 2) (2 15 1) (1 14 1)) ((23 22 :AROMATIC) (21 23 :AROMATIC) (19 24 1) (16 23 1) (16 19 1) (15 22 1) (14 21 1) (13 24 1) (13 18 1) (22 12 :AROMATIC) (12 20 :AROMATIC) (11 21 :AROMATIC) (20 11 :AROMATIC) (10 20 1) (9 17 1) (9 10 2) (24 8 1 :UP) (7 18 1) (6 17 1) (5 19 2) (4 18 2) (3 17 2) (2 15 1) (1 14 1))
SINAPYL-ALCOHOL sinapyl-alcohol AROMATIC-RINGS NIL (9 13 6 5 11 10)
DISPLAY-COORDS-2D ((-18517 -21004) (4929 -12123) (-18517 -26688) (12478 -7505) (-1732 -7771) (-6084 -15054) (-18162 13366) (19139 -12034) (-18517 -7771) (-14166 -666) (-5906 -666) (26599 -8393) (-14166 -15054) (-26688 -7771) (-18162 5196)) ((-69384 -78702) (18469 -45424) (-69384 -100000) (46755 -28120) (-6489 -29118) (-22795 -56406) (-68053 50083) (71714 -45092) (-69384 -29118) (-53078 -2496) (-22130 -2496) (99667 -31448) (-53078 -56406) (-100000 -29118) (-68053 19468))
STRUCTURE-BONDS ((15 7 1) (15 10 1) (14 9 1) (13 1 1) (13 9 1) (11 5 2) (10 11 1) (9 10 2) (8 12 1) (6 13 2) (5 2 1) (5 6 1) (4 8 1) (2 4 2) (1 3 1)) ((15 7 1) (15 10 1) (14 9 1) (13 1 1) (13 9 :AROMATIC) (11 5 :AROMATIC) (10 11 :AROMATIC) (9 10 :AROMATIC) (8 12 1) (6 13 :AROMATIC) (5 2 1) (5 6 :AROMATIC) (4 8 1) (2 4 2) (1 3 1))
SQUALENE squalene DISPLAY-COORDS-2D ((360 -2834) (5291 868) (-3887 448) (3185 -2834) (-1729 1694) (1062 -3238) (1764 -5309) (-1027 -378) (3887 868) (-1729 868) (1764 -4484) (4607 448) (3185 -2009) (-1027 448) (2484 -3238) (-2448 448) (4607 -378) (-4607 1694) (3887 -1588) (2466 -1588) (-4607 868) (360 -2009) (1062 -4063) (-325 -1588) (-5309 448) (-3168 868) (-325 -781) (3887 -781) (2484 -4063) (-1044 -2009)) ((678 -5339) (9967 1636) (-7322 843) (6000 -5339) (-3256 3190) (2000 -6099) (3322 -10000) (-1934 -711) (7322 1636) (-3256 1636) (3322 -8446) (8678 843) (6000 -3785) (-1934 843) (4678 -6099) (-4612 843) (8678 -711) (-8678 3190) (7322 -2992) (4645 -2992) (-8678 1636) (678 -3785) (2000 -7653) (-612 -2992) (-10000 843) (-5967 1636) (-612 -1471) (7322 -1471) (4678 -7653) (-1967 -3785))
STRICTOSIDINE strictosidine ATOM-CHARGES (38 1) NIL
DISPLAY-COORDS-2D ((-39687 -35750) (-46832 -31625) (-46832 -23375) (-39687 -19250) (-32543 -23375) (-32543 -31625) (-18254 -23375) (-18254 -31625) (-11109 -35750) (-3965 -31625) (-11109 -19250) (-11109 -11000) (3180 -19250) (10325 -23375) (-3964 1375) (10637 -6875) (3180 5500) (-11109 5500) (-25399 5500) (-18254 1375) (-11109 13750) (10325 1375) (3180 -11000) (-3964 -6875) (17782 -11000) (24927 -15125) (32072 -27500) (32072 -11000) (39216 -15125) (39216 -23375) (32072 -35750) (24927 -23375) (39216 -39875) (46361 -27500) (46361 -11000) (32072 -2750) (-25398 -19250) (-3965 -23375) (-17959 -15125) (-11105 -2750) (10099 -14910)) ((-39687 -35750) (-46832 -31625) (-46832 -23375) (-39687 -19250) (-32543 -23375) (-32543 -31625) (-18254 -23375) (-18254 -31625) (-11109 -35750) (-3965 -31625) (-11109 -19250) (-11109 -11000) (3180 -19250) (10325 -23375) (-3964 1375) (10637 -6875) (3180 5500) (-11109 5500) (-25399 5500) (-18254 1375) (-11109 13750) (10325 1375) (3180 -11000) (-3964 -6875) (-18254 -15125) (-11109 -2750) (10325 -15125) (17782 -11000) (24927 -15125) (32072 -27500) (32072 -11000) (39216 -15125) (39216 -23375) (32072 -35750) (24927 -23375) (39216 -39875) (46361 -27500) (46361 -11000) (32072 -2750) (-25398 -19250) (-3965 -23375))
STRUCTURE-BONDS ((31 33 1) (28 36 1 :DOWN) (29 35 1 :UP) (30 34 1 :DOWN) (27 31 1 :UP) (29 30 1) (28 29 1) (27 30 1) (27 32 1) (26 28 1) (32 26 1) (26 25 1 :UP) (20 19 1) (18 20 1) (18 21 2) (17 15 2) (22 17 1) (16 22 1) (16 25 1 :DOWN) (15 18 1) (13 14 2) (23 13 1 :UP) (23 16 1) (24 15 1) (24 23 1) (24 12 1) (11 12 1) (38 10 1) (11 38 1) (9 10 1) (9 8 1) (8 7 2) (7 11 1) (7 37 1) (6 8 1) (5 6 2) (37 5 1) (5 4 1) (4 3 2) (3 2 1) (1 6 1) (2 1 2) (11 39 1 :DOWN) (24 40 1 :DOWN) (23 41 1 :DOWN)) ((34 36 1) (31 39 1 :DOWN) (32 38 1 :UP) (33 37 1 :DOWN) (30 34 1 :UP) (32 33 1) (31 32 1) (30 33 1) (30 35 1) (29 31 1) (35 29 1) (29 28 1 :UP) (24 26 1 :DOWN) (23 27 1 :DOWN) (20 19 1) (18 20 1) (18 21 2) (17 15 2) (22 17 1) (16 22 1) (16 28 1 :DOWN) (15 18 1) (13 14 2) (23 13 1 :UP) (23 16 1) (24 15 1) (24 23 1) (12 24 1) (11 25 1 :DOWN) (11 12 1) (41 10 1) (11 41 1) (9 10 1) (9 8 1) (8 7 :AROMATIC) (7 11 1) (7 40 :AROMATIC) (6 8 :AROMATIC) (5 6 :AROMATIC) (40 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O O O C C O C C C C C C O O O O O N N H H H) (C C C C C C C C C C C C C C C C C C C O O O C C H H H O C C C C C C O O O O O N N)
SYRINGETIN syringetin AROMATIC-RINGS NIL ((14 24 25 23 21 22) (16 8 15 11 24 25) (9 17 10 19 20 18))
ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((5716 -4950) (6430 -1238) (2858 0) (0 -2475) (1429 0) (6430 -3712) (4287 -825) (714 -1238) (4287 -3300) (5001 -2062) (1429 -2475) (5001 -4538) (6430 -2062) (2858 -2475) (714 -2062) (1429 -825) (4287 -2475) (5001 -3712) (5716 -2475) (5716 -3300) (3572 -1238) (3572 -2062) (2858 -825) (2143 -2062) (2143 -1238)) ((9700 -8400) (10912 -2100) (4850 0) (0 -4200) (2425 0) (10912 -6300) (7275 -1400) (1212 -2100) (7275 -5600) (8487 -3500) (2425 -4200) (8487 -7700) (10912 -3500) (4850 -4200) (1212 -3500) (2425 -1400) (7275 -4200) (8487 -6300) (9700 -4200) (9700 -5600) (6062 -2100) (6062 -3500) (4850 -1400) (3637 -3500) (3637 -2100))
STRUCTURE-BONDS ((25 24 2) (23 25 1) (21 23 1) (22 21 2) (20 19 2) (18 20 1) (17 22 1) (16 25 1) (24 14 1) (14 22 1) (13 19 1) (12 18 1) (24 11 1) (11 15 2) (19 10 1) (10 17 2) (9 18 2) (17 9 1) (8 16 2) (15 8 1) (7 21 1) (6 20 1) (5 16 1) (4 15 1) (3 23 2) (2 13 1) (1 12 1)) ((25 24 :AROMATIC) (23 25 :AROMATIC) (21 23 :AROMATIC) (22 21 :AROMATIC) (20 19 :AROMATIC) (18 20 :AROMATIC) (17 22 1) (16 25 :AROMATIC) (24 14 :AROMATIC) (14 22 :AROMATIC) (13 19 1) (12 18 1) (24 11 :AROMATIC) (11 15 :AROMATIC) (19 10 :AROMATIC) (10 17 :AROMATIC) (9 18 :AROMATIC) (17 9 :AROMATIC) (8 16 :AROMATIC) (15 8 :AROMATIC) (7 21 1) (6 20 1) (5 16 1) (4 15 1) (3 23 2) (2 13 1) (1 12 1))
THIAMINE-P thiamine-phosphate AROMATIC-RINGS NIL ((7 2 18 1 3 21) (9 15 19 11 6))
ATOM-CHARGES ((17 -1) (13 -1) (9 1)) ((9 1))
DISPLAY-COORDS-2D ((-29271 -25286) (-36246 -37868) (-22173 -29519) (-14949 -41852) (10088 -43596) (4233 -37868) (-29271 -41852) (18807 -30391) (-8096 -37868) (-43596 -25909) (4233 -30269) (-15695 -24414) (35997 -31638) (11209 -25286) (-8096 -29519) (35997 -14949) (43470 -23293) (-36246 -29519) (-1992 -26031) (26781 -23293) (-22173 -37868) (35997 -23293)) ((-6714 -5800) (-8314 -8686) (-5086 -6771) (-3429 -9600) (2314 -10000) (971 -8686) (-6714 -9600) (4314 -6971) (-1857 -8686) (-10000 -5943) (971 -6943) (-3600 -5600) (8257 -7257) (2571 -5800) (-1857 -6771) (8257 -3429) (9971 -5343) (-8314 -6771) (-457 -5971) (6143 -5343) (-5086 -8686) (8257 -5343))
STRUCTURE-BONDS ((22 20 1) (21 7 1) (21 4 1) (20 8 1) (19 11 1) (18 1 2) (17 22 1) (16 22 2) (15 19 1) (14 11 1) (13 22 1) (12 3 1) (11 6 2) (10 18 1) (9 15 2) (8 14 1) (7 2 2) (6 9 1) (5 6 1) (4 9 1) (3 21 2) (2 18 1) (1 3 1)) ((22 20 1) (21 7 :AROMATIC) (21 4 1) (20 8 1) (19 11 :AROMATIC) (18 1 :AROMATIC) (17 22 1) (16 22 2) (15 19 :AROMATIC) (14 11 1) (13 22 1) (12 3 1) (11 6 :AROMATIC) (10 18 1) (9 15 :AROMATIC) (8 14 1) (7 2 :AROMATIC) (6 9 :AROMATIC) (5 6 1) (4 9 1) (3 21 :AROMATIC) (2 18 :AROMATIC) (1 3 :AROMATIC))
THIAMINE-PYROPHOSPHATE thiamine diphosphate AROMATIC-RINGS NIL ((15 4 9 7 12 24) (18 10 17 14 8))
ATOM-CHARGES ((18 1) (13 -1) (11 -1) (3 -1)) ((18 1))
DISPLAY-COORDS-2D ((-23868 -32412) (-22981 -49794) (27844 -39631) (-44194 -45818) (18563 -31231) (27844 -22981) (-37275 -33294) (-3831 -45818) (-44194 -37568) (-16206 -37568) (51413 -31231) (-30350 -37568) (43163 -39631) (-3831 -38306) (-37275 -49794) (3094 -33294) (-10019 -34031) (-16206 -45818) (35356 -31231) (-51563 -33882) (10606 -38450) (27844 -31231) (43163 -22981) (-30350 -45818) (1913 -51563) (43163 -31231)) ((-4629 -6286) (-4457 -9657) (5400 -7686) (-8571 -8886) (3600 -6057) (5400 -4457) (-7229 -6457) (-743 -8886) (-8571 -7286) (-3143 -7286) (9971 -6057) (-5886 -7286) (8371 -7686) (-743 -7429) (-7229 -9657) (600 -6457) (-1943 -6600) (-3143 -8886) (6857 -6057) (-10000 -6571) (2057 -7457) (5400 -6057) (8371 -4457) (-5886 -8886) (371 -10000) (8371 -6057))
STRUCTURE-BONDS ((26 19 1) (25 8 1) (24 15 1) (24 2 1) (23 26 2) (22 5 1) (21 16 1) (20 9 1) (19 22 1) (18 10 2) (17 14 1) (16 14 1) (15 4 2) (14 8 2) (13 26 1) (12 24 2) (11 26 1) (10 17 1) (9 7 2) (8 18 1) (7 12 1) (6 22 2) (5 21 1) (4 9 1) (3 22 1) (2 18 1) (1 12 1)) ((26 19 1) (25 8 1) (24 15 :AROMATIC) (24 2 1) (23 26 2) (22 5 1) (21 16 1) (20 9 1) (19 22 1) (18 10 :AROMATIC) (17 14 :AROMATIC) (16 14 1) (15 4 :AROMATIC) (14 8 :AROMATIC) (13 26 1) (12 24 :AROMATIC) (11 26 1) (10 17 :AROMATIC) (9 7 :AROMATIC) (8 18 :AROMATIC) (7 12 :AROMATIC) (6 22 2) (5 21 1) (4 9 :AROMATIC) (3 22 1) (2 18 1) (1 12 1))
TROPINE tropine ATOM-CHARGES (9 1) NIL
DISPLAY-COORDS-2D ((-11344 -5672) (-11344 2578) (-5511 -11506) (-5511 8412) (2458 -9370) (2458 6276) (8292 -3537) (16542 -3537) (-7646 -3537) (604 -3537)) ((96770 -53390) (201210 -52280) (34030 -109510) (87810 -4410) (178910 -3300) (243880 18330) (244530 85390) (306070 20290) (24270 40240) (13920 -1840) (120680 -109510))
STRUCTURE-BONDS ((1 2 1) (1 3 1) (2 4 1) (3 5 1) (4 6 1) (5 7 1) (6 7 1) (8 7 1 :DOWN) (3 9 1 :UP) (4 9 1 :UP) (9 10 1)) ((1 2 1) (1 3 1) (3 4 1) (4 5 1) (5 6 1) (2 6 1) (6 7 1) (6 8 1) (4 9 1) (1 10 1) (10 9 1) (3 11 1))
STRUCTURE-ATOMS (C C C C C C C O N C) (C C N C C C O H C C C)
TROPINONE tropinone ATOM-CHARGES (2 1) NIL
DISPLAY-COORDS-2D ((18113 8668) (20202 5052) (23278 947) (22197 -3087) (12407 -2427) (30930 -2222) (29849 -6256) (15786 -8279) (11970 -6580) (8353 -8668)) ((43369 20755) (48369 12095) (55735 2268) (53147 -7391) (29706 -5810) (74055 -5320) (71467 -14979) (37796 -19822) (28660 -15755) (20000 -20755))
TRYPTAMINE tryptamine AROMATIC-RINGS NIL ((10 12 9 5 8 11) (6 2 8 11 7))
ATOM-CHARGES (12 1) NIL
DISPLAY-COORDS-2D ((15785 -16034) (-1373 -3681) (10605 -21399) (-14724 -3120) (4928 -7985) (4928 -15534) (-7549 -7236) (-21835 -7236) (-14724 -19715) (-7549 -15534) (-21835 -15534) (21772 -21835)) ((7229 -7343) (-629 -1686) (-600 1714) (4857 -9800) (-6743 -1429) (2257 -3657) (2257 -7114) (-3457 -3314) (-10000 -3314) (-6743 -9029) (-3457 -7114) (-10000 -7114) (9971 -10000))
STRUCTURE-BONDS ((12 1 1) (11 8 1) (10 9 1) (9 11 2) (8 4 2) (7 2 1) (7 10 2) (6 10 1) (5 6 2) (4 7 1) (3 6 1) (2 5 1) (1 3 1)) ((13 1 1) (12 9 :AROMATIC) (11 10 :AROMATIC) (10 12 :AROMATIC) (9 5 :AROMATIC) (8 2 :AROMATIC) (8 11 :AROMATIC) (7 11 :AROMATIC) (6 7 :AROMATIC) (5 8 :AROMATIC) (4 7 1) (3 2 1) (2 6 :AROMATIC) (1 4 1))
STRUCTURE-ATOMS (C N C C C C C C C C C N) (C N H C C C C C C C C C N)
TYRAMINE tyramine AROMATIC-RINGS NIL (7 8 5 10 9 1)
ATOM-CHARGES (6 1) NIL
DISPLAY-COORDS-2D ((-71840 -51210) (70420 -51210) (-215520 -215520) (142970 -92470) (-71840 -215520) (214810 -51210) (-710 -92470) (-710 -174970) (-143680 -92470) (-143680 -174970)) ((-33333 -23762) (32673 -23762) (-100000 -100000) (66337 -42904) (-33333 -100000) (99670 -23762) (-330 -42904) (-330 -81188) (-66667 -42904) (-66667 -81188))
STRUCTURE-BONDS ((9 10 2) (8 7 1) (5 8 2) (7 1 2) (6 4 1) (10 5 1) (4 2 1) (3 10 1) (2 7 1) (1 9 1)) ((9 10 :AROMATIC) (8 7 :AROMATIC) (5 8 :AROMATIC) (7 1 :AROMATIC) (6 4 1) (10 5 :AROMATIC) (4 2 1) (3 10 1) (2 7 1) (1 9 :AROMATIC))
UREA urea DISPLAY-COORDS-2D ((-35760 -2010) (46740 -2010) (-67100 74330) (-74600 -74600)) ((-47935 -2693) (62657 -2693) (-89946 99641) (-100000 -100000))
VINORINE vinorine AROMATIC-RINGS NIL (2 3 4 6 5 1)
DISPLAY-COORDS-2D ((-343880 -41880) (-415260 -510) (-415130 81990) (-343620 123130) (-272370 -740) (-272240 81760) (-58100 -42330) (-129480 -970) (71340 30910) (-57840 205170) (13610 160790) (85060 205170) (156510 243290) (156510 325790) (84990 122550) (16540 -4320) (-86160 24660) (-57840 122670) (-158710 -120520) (-229050 -77400) (-160890 -202990) (-86200 -81160) (13550 81300) (-200730 122900) (-129350 81530)) ((-343880 -41880) (-415260 -510) (-415130 81990) (-343620 123130) (-272370 -740) (-272240 81760) (-58100 -42330) (-129480 -970) (71340 30910) (-57840 205170) (13610 160790) (85060 205170) (156510 243290) (156510 325790) (84990 122550) (16540 -4320) (-86160 24660) (-57840 122670) (-158710 -120520) (-229050 -77400) (-160890 -202990) (-86200 -81160) (13550 81300) (-200730 122900) (-90580 198390) (35910 -88270) (-129350 81530))
STRUCTURE-BONDS ((19 20 1) (19 21 2) (22 19 1) (8 7 1) (17 22 1 :UP) (11 9 1 :UP) (13 14 1 :UP) (12 13 2) (15 12 1) (11 12 1) (10 11 1) (18 10 1 :UP) (23 15 1) (16 9 1 :UP) (17 9 1) (8 17 1) (23 16 1) (18 23 1) (7 16 1) (25 8 1) (25 18 1) (24 25 2) (24 6 1) (5 6 1) (8 5 1) (6 4 2) (4 3 1) (3 2 2) (1 5 2) (2 1 1)) ((19 20 1) (19 21 2) (22 19 1) (18 25 1 :DOWN) (8 7 1) (17 22 1 :UP) (16 26 1 :DOWN) (11 9 1 :UP) (13 14 1 :UP) (12 13 2) (15 12 1) (11 12 1) (10 11 1) (18 10 1) (23 15 1) (16 9 1 :UP) (17 9 1) (8 17 1) (23 16 1) (18 23 1) (7 16 1) (27 8 1) (27 18 1) (24 27 2) (24 6 1) (5 6 :AROMATIC) (8 5 1) (6 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 5 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C O O N N C) (C C C C C C C C C C C C C C C C C C C C O O N N H H C)
WATER H2O DISPLAY-COORDS-2D ((562 -1312)) ((829 -1934) (-10000 -7459) (9945 -10000))
STRUCTURE-BONDS NIL ((3 1 1) (2 1 1))
STRUCTURE-ATOMS (O) (O H H)
XANTHINE xanthine AROMATIC-RINGS NIL ((2 14 3 9 12) (10 13 7 1 3 9))
DISPLAY-COORDS-2D ((-2441 -11029) (17258 758) (4687 -6875) (-9625 -6875) (-2441 13834) (4687 1487) (-2441 5584) (-16753 -11252) (11029 4967) (-9625 1487) (17258 -6875)) ((-1410 -6370) (9968 438) (2707 -3971) (6370 6564) (-1442 -10000) (-10000 2804) (-5559 -3971) (-1410 7990) (2707 859) (-1410 3225) (-9676 -6499) (6370 2869) (-5559 859) (9968 -3971))
STRUCTURE-BONDS ((11 3 1) (10 4 1) (9 2 1) (8 4 2) (7 10 1) (6 7 1) (6 9 1) (5 7 2) (4 1 1) (3 6 2) (2 11 2) (1 3 1)) ((14 3 :AROMATIC) (13 7 :AROMATIC) (12 2 :AROMATIC) (12 4 1) (11 7 2) (10 13 :AROMATIC) (9 10 :AROMATIC) (9 12 :AROMATIC) (8 10 2) (7 1 :AROMATIC) (6 13 1) (3 9 :AROMATIC) (2 14 :AROMATIC) (1 3 :AROMATIC) (1 5 1))
STRUCTURE-ATOMS (N C C C O C C O N N N) (N C C H H H C O C C O N N N)
XANTHOSINE xanthosine AROMATIC-RINGS NIL ((21 4 5 15 23 22) (15 18 20 13 5))
DISPLAY-COORDS-2D ((-29412 -10368) (-12803 20524) (-5818 16926) (-9415 -9415) (-20629 -10368) (-26979 4021) (-16400 -29412) (1694 -14282) (1482 20103) (-2750 -24121) (-5818 8676) (-20629 -15553) (1694 4656) (7406 12485) (-19785 16400) (-19785 8888) (-12485 4021) (-2750 -29412) (-12803 29306) (-16400 -24121)) ((-10000 -3525) (-5576 -6439) (-7014 -7086) (-4353 6978) (-1978 5755) (-3201 -3201) (-7014 -3525) (-9173 1367) (-935 -6439) (-5576 -10000) (576 -4856) (-4245 -1187) (504 6835) (-935 -8201) (-1978 2950) (-9137 6691) (-7014 -5288) (576 1583) (576 -6655) (2518 4245) (-6727 5576) (-6727 3022) (-4245 1367) (-935 -10000) (-4353 9964) (-5576 -8201))
STRUCTURE-BONDS ((20 10 1) (19 2 2) (18 10 1) (17 16 1) (16 15 1) (15 2 1) (14 9 2) (13 14 1) (12 20 1) (12 4 1) (11 17 1) (11 13 1) (9 3 1) (8 10 1) (8 13 1) (7 20 1) (6 16 2) (5 12 1) (4 8 1) (3 11 2) (2 3 1) (1 5 1)) ((26 14 1) (25 4 2) (24 14 1) (23 22 :AROMATIC) (23 12 1) (22 21 :AROMATIC) (21 4 :AROMATIC) (20 13 :AROMATIC) (19 11 1) (18 20 :AROMATIC) (17 26 1) (17 6 1) (16 21 1) (15 23 :AROMATIC) (15 18 :AROMATIC) (13 5 :AROMATIC) (11 14 1) (11 18 1) (10 26 1) (9 14 1) (8 22 2) (7 17 1) (6 11 1) (5 15 :AROMATIC) (4 5 :AROMATIC) (3 17 1) (2 26 1) (1 7 1))
STRUCTURE-ATOMS (O C C O C O O C N C C C N C N C N O O C) (O H H C C O C O H O C H N C C H C N H C N C N O O C)
XANTHOSINE-5-PHOSPHATE xanthosine-5-phosphate AROMATIC-RINGS NIL ((21 16 14 25 22) (19 21 22 24 20 23))
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((3196 -5707) (1859 -3229) (838 -2696) (2849 0) (4186 0) (838 -1033) (0 -1848) (5186 -4077) (2435 -1848) (4610 -4816) (1609 -1848) (3533 -1924) (3196 -4881) (2522 -3718) (3881 -4512) (3881 -3707) (2522 -4468) (3229 -3240) (4621 -3316) (2849 -500) (4186 -500) (2435 -1326) (4621 -1446) (838 -1848)) ((2958 -8084) (5471 -4010) (4755 -1670) (6987 -1670) (4065 -1398) (7713 -1579) (5335 -9527) (3103 -5390) (1398 -4501) (4755 0) (6987 0) (1398 -1724) (0 -3085) (8656 -6806) (4065 -3085) (7695 -8039) (2686 -3085) (5898 -3212) (5335 -8148) (4210 -6206) (6478 -7531) (6478 -6188) (4210 -7458) (5390 -5408) (7713 -5535) (4755 -835) (6987 -835) (4065 -2214) (7713 -2414) (1398 -3085))
STRUCTURE-BONDS ((21 23 1) (20 22 1) (20 21 1) (19 23 1) (16 19 1) (18 16 1) (15 16 2) (14 18 1) (17 14 1) (13 17 1) (15 13 1) (12 23 1) (12 22 1) (11 24 1) (10 15 1) (9 22 1) (9 11 1) (19 8 1) (8 10 2) (7 24 1) (6 24 1) (5 21 1) (4 20 1) (3 24 2) (2 14 2) (1 13 2)) ((27 29 1) (26 28 1) (26 27 1) (25 29 1) (22 25 :AROMATIC) (24 22 :AROMATIC) (21 22 :AROMATIC) (20 24 :AROMATIC) (23 20 :AROMATIC) (19 23 :AROMATIC) (21 19 :AROMATIC) (18 29 1) (18 28 1) (17 30 1) (16 21 :AROMATIC) (15 28 1) (15 17 1) (25 14 :AROMATIC) (14 16 :AROMATIC) (13 30 1) (12 30 1) (11 27 1) (10 26 1) (9 30 2) (8 20 2) (7 19 2) (6 29 1) (5 28 1) (4 27 1) (3 26 1) (2 24 1) (1 23 1))
STRUCTURE-ATOMS (O O O O O O O C C N O O C C C C N N N C C C C P) (H H H H H H O O O O O O O C C N O O C C C C N N N C C C C P)
5-10-METHENYL-THF 5,10-methenyltetrahydrofolate ATOM-CHARGES (33 1) (34 1)
DISPLAY-COORDS-2D ((616 0) (90741 -58418) (89272 -15706) (73717 -17759) (14417 -25687) (103217 -50931) (102189 -23190) (28944 -30527) (62414 -23631) (62414 -37869) (54337 -23631) (53895 -37869) (90299 -43885) (93968 -37134) (35844 -5138) (42158 -17317) (14417 -879) (28944 -879) (82229 -30527) (94703 -50931) (93675 -23190) (73717 -26416) (7516 -5138) (66226 -30968) (49934 -30527) (21899 -5138) (21899 -13061) (14417 -17024) (89714 -30527) (35844 -13061) (42158 -30527) (7516 -13061) (28944 -17024)) ((0 -17368) (616 0) (90744 -58420) (89275 -15706) (73719 -17760) (14417 -25688) (103220 -50933) (102192 -23191) (28945 -30528) (62416 -23632) (62416 -37870) (54339 -23632) (53897 -37870) (90302 -43886) (93971 -37135) (35845 -5138) (42159 -17318) (14417 -879) (28945 -879) (82232 -30528) (94706 -50933) (93678 -23191) (73719 -26417) (7516 -5138) (66228 -30969) (49936 -30528) (21900 -5138) (21900 -13061) (14417 -17025) (89717 -30528) (35845 -13061) (42159 -30528) (7516 -13061) (28945 -17025))
STRUCTURE-BONDS ((1 23 1) (2 20 2) (3 21 2) (4 22 2) (5 28 2) (6 20 1) (7 21 1) (8 31 1) (8 33 2) (9 11 2) (24 9 1) (12 10 1) (10 24 2) (11 25 1) (25 12 2) (13 14 1) (13 20 1) (29 14 1 :UP) (15 18 1) (15 30 1) (30 16 1 :UP) (16 31 1) (17 23 1) (26 17 1) (18 26 1) (19 22 1) (19 29 1) (21 29 1) (22 24 1) (23 32 2) (25 31 1) (27 26 2) (28 27 1) (27 33 1) (32 28 1) (30 33 1)) ((1 33 1) (2 24 1) (3 21 2) (4 22 2) (5 23 2) (6 29 2) (7 21 1) (8 22 1) (9 32 1) (9 34 2) (10 12 1) (25 10 2) (13 11 2) (11 25 1) (12 26 2) (26 13 1) (14 15 1) (14 21 1) (30 15 1 :UP) (16 19 1) (16 31 1) (31 17 1 :UP) (17 32 1) (18 24 1) (27 18 1) (19 27 1) (20 23 1) (20 30 1) (22 30 1) (23 25 1) (24 33 2) (26 32 1) (28 27 2) (29 28 1) (28 34 1) (33 29 1) (31 34 1))
STRUCTURE-ATOMS (N O O O O O O C C C C C C C C C N N N C C C C C C C C C C C N N N) (H N O O O O O O C C C C C C C C C N N N C C C C C C C C C C C N N N)
CPD-7867 1-dodecanol DISPLAY-COORDS-2D ((102231 2063) (95086 -2063) (87942 2063) (80798 -2063) (73653 2063) (66510 -2063) (59366 2063) (52220 -2063) (45077 2063) (37933 -2063) (30788 2063) (23643 -2063) (16498 2063)) ((102230 2063) (95085 -2063) (87941 2063) (80797 -2063) (73652 2063) (66509 -2063) (59365 2063) (52219 -2063) (45076 2063) (37932 -2063) (30788 2063) (23643 -2063) (16498 2063))
CPD-479 2-oxo-4-methylthiobutanoate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((10221 -14072) (17366 -9946) (24511 -14072) (31655 -9946) (38800 -14072) (31655 -1696) (24511 -22322) (3076 -9946) (-4069 -14072)) ((9292 -12792) (15787 -9042) (22282 -12792) (28777 -9042) (35272 -12792) (28777 -1542) (22282 -20292) (2796 -9042) (-3699 -12792))
PYRUVATE pyruvate ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((3921 -2553) (-10803 -2997) (-3700 9434) (-3700 1184) (3921 -10803) (10766 2035)) ((3630 -2363) (-10000 -2774) (-3425 8733) (-3425 1096) (3630 -10000) (9966 1884))
13-HYDROPEROXYOCTADECA-911-DIENOATE 13(S)-hydroperoxyoctadeca-9,11-dienoate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((5003 -825) (714 -3301) (9291 0) (0 -2063) (7146 -2063) (7861 -2476) (6432 -2476) (8576 -2063) (5718 -1238) (5718 -2063) (6432 -825) (5003 -2476) (4288 -2063) (3573 -2476) (2859 -2063) (2144 -2476) (7146 -1238) (1429 -2063) (7861 -825) (9291 -825) (714 -2476) (8576 -1238)) ((8487 -1400) (1212 -5600) (15762 0) (0 -3500) (12124 -3500) (13337 -4200) (10912 -4200) (14549 -3500) (9700 -2100) (9700 -3500) (10912 -1400) (8487 -4200) (7275 -3500) (6062 -4200) (4850 -3500) (3637 -4200) (12124 -2100) (2425 -3500) (13337 -1400) (15762 -1400) (1212 -4200) (14549 -2100))
CPD-725 13(S)-hydroperoxylinolenate ATOM-CHARGES (9 -1) NIL
DISPLAY-COORDS-2D ((-21945 -1732) (4524 -19346) (-29259 -7411) (-15688 -14341) (-8566 -25795) (-15400 -6930) (-29259 -14533) (-2118 -29259) (28682 -1444) (29163 -13475) (18287 -14726) (5197 -866) (17613 -1251) (-1636 -6256) (23870 -20597) (11646 -6448) (-1829 -14630) (12031 -19346) (-8566 -19249) (-8181 -1155) (-22330 -19154) (23484 -7700)) ((-75000 -5921) (15461 -66118) (-100000 -25329) (-53618 -49013) (-29276 -88158) (-52632 -23684) (-100000 -49671) (-7237 -100000) (98026 -4934) (99671 -46053) (62500 -50329) (17763 -2961) (60197 -4276) (-5592 -21382) (81579 -70395) (39803 -22039) (-6250 -50000) (41118 -66118) (-29276 -65789) (-27961 -3947) (-76316 -65461) (80263 -26316))
CPD-728 12,13(S)-epoxylinolenate ATOM-CHARGES (19 -1) NIL
DISPLAY-COORDS-2D ((12072 -26033) (-1698 -12943) (29233 -20217) (-8192 -7805) (-8582 -25937) (23901 -27295) (18276 -21476) (-22446 -25840) (11682 -13137) (5188 -7514) (23514 -14398) (-22059 -8388) (4508 -26033) (-29330 -14108) (-15756 -21088) (-15950 -29330) (-15466 -13624) (-29330 -21282) (28749 -8095) (-1892 -21379) (17598 -7902)) ((4116 -8876) (-579 -4413) (9967 -6893) (-2793 -2661) (-2926 -8843) (8149 -9306) (6231 -7322) (-7653 -8810) (3983 -4479) (1769 -2562) (8017 -4909) (-7521 -2860) (1537 -8876) (-10000 -4810) (-5372 -7190) (-5438 -10000) (-5273 -4645) (-10000 -7256) (9802 -2760) (-645 -7289) (6000 -2694))
CPD-729 12-oxo-cis-10,15-phytodienoate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-31009 -15773) (-23523 -20985) (12565 -15504) (-16439 -33013) (37692 -16174) (-31811 -32881) (31141 -21250) (25660 -16038) (-32079 -37825) (-15905 -15637) (-2005 -29537) (5080 -19782) (31009 -27533) (-1604 -15637) (-23792 -29273) (12297 -30339) (5481 -33948) (-37825 -24594) (18844 -20047) (-8953 -20047) (-9490 -29537)) ((-8198 -4170) (-6219 -5548) (3322 -4099) (-4346 -8728) (9965 -4276) (-8410 -8693) (8233 -5618) (6784 -4240) (-8481 -10000) (-4205 -4134) (-530 -7809) (1343 -5230) (8198 -7279) (-424 -4134) (-6290 -7739) (3251 -8021) (1449 -8975) (-10000 -6502) (4982 -5300) (-2367 -5300) (-2509 -7809))
CPD-730 OPC-8:0 ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((25454 -15606) (-17651 -32999) (4350 -19441) (4733 -33897) (-36327 -37861) (37732 -15731) (-33768 -17651) (30826 -27373) (-33768 -31209) (-25196 -19441) (-37861 -24814) (-2559 -15220) (-17140 -15220) (-9976 -19699) (18419 -19699) (-25196 -29164) (-2942 -29418) (-10616 -29418) (11767 -30186) (30955 -20979) (12025 -15091)) ((6723 -4122) (-4662 -8716) (1149 -5135) (1250 -8953) (-9595 -10000) (9966 -4155) (-8919 -4662) (8142 -7230) (-8919 -8243) (-6655 -5135) (-10000 -6554) (-676 -4020) (-4527 -4020) (-2635 -5203) (4865 -5203) (-6655 -7703) (-777 -7770) (-2804 -7770) (3108 -7973) (8176 -5541) (3176 -3986))
CPD-8477 petroselinate ATOM-CHARGES (1 -1) NIL
DISPLAY-COORDS-2D ((2093 3457) (2807 2219) (11491 3384) (10769 2985) (12197 2958) (10062 3411) (12919 3357) (9340 3012) (13626 2932) (4236 3044) (8633 3438) (4951 3457) (14348 3330) (3522 3457) (7911 3039) (5665 3044) (15055 2905) (2807 3044) (7205 3465) (6380 3457)) ((2.093 3.4568) (2.8075 2.2193) (11.4911 3.3844) (10.769 2.9854) (12.1977 2.9585) (10.0624 3.4113) (12.9198 3.3575) (9.3402 3.0122) (13.6264 2.9316) (4.2365 3.0443) (8.6336 3.4381) (4.9509 3.4568) (14.3485 3.3306) (3.522 3.4568) (7.9115 3.0391) (5.6655 3.0443) (15.0551 2.9047) (2.8075 3.0443) (7.2049 3.465) (6.3799 3.4568))
LINOLEIC_ACID linoleate ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((5922 3931) (5192 3547) (4495 3989) (5162 2722) (6636 3518) (7351 3931) (8066 3518) (8781 3931) (9495 3518) (10210 3931) (10924 3518) (11749 3518) (12463 3931) (13178 3518) (14004 3518) (14718 3931) (15433 3518) (16147 3931) (16862 3518) (17576 3931)) ((5921 3930) (5191 3546) (4494 3988) (5161 2721) (6635 3517) (7350 3930) (8064 3517) (8779 3930) (9493 3517) (10208 3930) (10922 3517) (11747 3517) (12461 3930) (13176 3517) (14001 3517) (14715 3930) (15430 3517) (16144 3930) (16859 3517) (17573 3930))
LINOLENIC_ACID α-linolenate ATOM-CHARGES (1 -1) NIL
OLEATE-CPD oleate ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((-21442 59895) (-59895 59895) (-8769 59895) (19118 54612) (31582 54612) (43837 54612) (59685 54612) (8134 54612) (-34332 59895) (-53558 44046) (-47221 59895) (-40668 54612) (-27995 54612) (-15105 54612) (14261 59895) (-2216 54612) (26306 59895) (38554 59895) (52713 59895) (-53558 54612)) ((-3580 10000) (-10000 10000) (-1464 10000) (3192 9118) (5273 9118) (7319 9118) (9965 9118) (1358 9118) (-5732 10000) (-8942 7354) (-7884 10000) (-6790 9118) (-4674 9118) (-2522 9118) (2381 10000) (-370 9118) (4392 10000) (6437 10000) (8801 10000) (-8942 9118))
PALMITATE palmitate ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((140120 -515270) (-73850 -551260) (-1890 -511480) (-503700 -543690) (498020 -562620) (-429850 -503910) (-503700 -627000) (212090 -558840) (-287830 -505800) (-143910 -507700) (427950 -520950) (-573770 -500120) (284050 -519060) (-215880 -549370) (-359790 -545580) (68170 -555050) (571880 -524740) (356000 -562620)) ((140120 -515260) (-73850 -551240) (-1890 -511470) (-503690 -543670) (498010 -562600) (-429840 -503900) (-503690 -626980) (212080 -558820) (-287820 -505790) (-143910 -507690) (427940 -520940) (-573750 -500110) (284040 -519050) (-215870 -549350) (-359780 -545560) (68170 -555030) (571860 -524730) (355990 -562600))
STEARIC_ACID stearate ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((140120 -515250) (-73850 -551240) (-1890 -511460) (-503680 -543670) (498000 -562600) (-429840 -503890) (-503680 -626980) (212080 -558820) (-287820 -505780) (-143910 -507680) (427940 -520930) (-573750 -500100) (284040 -519040) (-215870 -549350) (-359780 -545560) (68170 -555030) (571860 -524720) (355990 -562600) (643300 -565970) (714750 -524720)) ((140120 -515270) (-73850 -551260) (-1890 -511480) (-503700 -543690) (498020 -562620) (-429850 -503910) (-503700 -627000) (212090 -558840) (-287830 -505800) (-143910 -507700) (427950 -520950) (-573770 -500120) (284050 -519060) (-215880 -549370) (-359790 -545580) (68170 -555050) (571880 -524740) (356000 -562620) (643320 -565990) (714770 -524740))
12-OXO-CIS-9-DODECENOATE 12-oxo-cis-9-dodecenoate ATOM-CHARGES (15 -1) NIL
DISPLAY-COORDS-2D ((-28814 -18554) (-7814 -12131) (20378 -11459) (-12992 -18554) (-3118 -18554) (-28814 -27855) (6570 -18554) (28719 -28814) (1965 -11266) (-19801 -18554) (16156 -18842) (-22870 -13281) (11555 -10883) (24498 -18554) (28238 -11748)) ((-10000 -6439) (-2712 -4210) (7072 -3977) (-4509 -6439) (-1082 -6439) (-10000 -9667) (2280 -6439) (9967 -10000) (682 -3910) (-6872 -6439) (5607 -6539) (-7937 -4609) (4010 -3777) (8502 -6439) (9800 -4077))
12-OXO-TRANS-10-DODECENOATE 12-oxo-trans-10-dodecenoate ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((6521 -18504) (24450 -18504) (20328 -11411) (11506 -10835) (28669 -28764) (-12944 -18504) (-22819 -13232) (1919 -11218) (16108 -18792) (-3069 -18504) (-19752 -18504) (-28764 -27806) (-28764 -18504) (28189 -11698) (-7766 -12081)) ((2267 -6433) (8500 -6433) (7067 -3967) (4000 -3767) (9967 -10000) (-4500 -6433) (-7933 -4600) (667 -3900) (5600 -6533) (-1067 -6433) (-6867 -6433) (-10000 -9667) (-10000 -6433) (9800 -4067) (-2700 -4200))
DODECANOATE laurate ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((45079 6188) (52222 2063) (37934 2063) (59368 6188) (30790 6188) (66513 2063) (23644 2063) (73657 6188) (16499 6188) (23644 -6188) (80802 2063) (87946 6188) (95091 2063) (102236 6188)) ((54641 7500) (63301 2500) (45981 2500) (71962 7500) (37321 7500) (80622 2500) (28660 2500) (89282 7500) (20000 7500) (28660 -7500) (97942 2500) (106603 7500) (115263 2500) (123923 7500))
18-OXOOLEATE 18-oxo-oleate ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((1792 -3964) (1078 -2720) (3948 -2720) (348 -2306) (-3235 -2720) (-1808 -3566) (-381 -2720) (3948 -3566) (348 -3964) (-3964 -3964) (-3235 -3566) (3235 -2306) (-1028 -2289) (1062 -3566) (1792 -2306) (2521 -2720) (2521 -3566) (3235 -3964) (-1078 -3964) (-2521 -3964) (-381 -3566)) ((4519 -10000) (2720 -6862) (9958 -6862) (879 -5816) (-8159 -6862) (-4561 -8996) (-962 -6862) (9958 -8996) (879 -10000) (-10000 -10000) (-8159 -8996) (8159 -5816) (-2594 -5774) (2678 -8996) (4519 -5816) (6360 -6862) (6360 -8996) (8159 -10000) (-2720 -10000) (-6360 -10000) (-962 -8996))
18-HYDROXYOLEATE 18-hydroxyoleate ATOM-CHARGES (16 -1) NIL
DISPLAY-COORDS-2D ((-372 -2698) (3914 -3522) (346 -3927) (-3927 -3927) (-3208 -3522) (3195 -2280) (-1026 -2267) (1052 -3522) (1771 -2280) (1771 -3927) (2489 -2698) (3914 -2698) (3195 -3927) (346 -2280) (-1065 -3927) (-3208 -2698) (-2503 -3927) (-1784 -3522) (-372 -3522) (1065 -2698) (2489 -3522)) ((-948 -6872) (9967 -8968) (882 -10000) (-10000 -10000) (-8170 -8968) (8136 -5807) (-2612 -5774) (2679 -8968) (4509 -5807) (4509 -10000) (6339 -6872) (9967 -6872) (8136 -10000) (882 -5807) (-2712 -10000) (-8170 -6872) (-6373 -10000) (-4542 -8968) (-948 -8968) (2712 -6872) (6339 -8968))
D-LACTATE D-lactate ATOM-CHARGES (4 -1) NIL
L-LACTATE L-lactate ATOM-CHARGES (4 -1) NIL
THREO-DS-ISO-CITRATE D-threo-isocitrate ATOM-CHARGES ((13 -1) (10 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((-20233 -8655) (-27378 -4530) (-27378 3720) (-20233 7846) (-13089 3720) (-13089 -4530) (-5944 -8655) (1201 3720) (1201 -4530) (8345 -8655) (-5944 -16905) (-20233 -16905) (-20233 16096)) ((-60531 -100000) (-63516 99668) (-4478 66501) (-42952 498) (-43284 66501) (-41625 -65837) (-5804 498) (25041 -23383) (22720 26700) (-61194 -33002) (-100000 -33002) (-2819 -65837) (-62521 32670))
STRUCTURE-BONDS ((1 2 1) (3 4 2) (4 5 1) (6 1 1 :DOWN) (7 6 1) (6 5 1) (8 9 2) (7 9 1) (9 10 1) (7 11 1 :UP) (1 12 2) (4 13 1)) ((13 4 1) (12 6 1) (11 10 1) (10 4 1) (9 7 2) (8 7 1) (7 4 1) (6 10 1) (5 13 1) (3 5 1) (2 5 2) (1 6 2))
STRUCTURE-ATOMS (C O O C C C C O C O O O O) (O O O C C C C O O C O O C)
OCTADEC-9-ENE-118-DIOIC-ACID octadecenedioate ATOM-CHARGES ((6 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((1792 -3964) (1078 -2720) (3948 -2720) (-1045 -3268) (348 -2306) (-3235 -2720) (-1808 -3566) (-381 -2720) (3948 -3566) (348 -3964) (-3964 -3964) (-3235 -3566) (3235 -2306) (-1028 -2289) (1062 -3566) (1792 -2306) (2521 -2720) (2521 -3566) (3235 -3964) (-1078 -3964) (-2521 -3964) (-381 -3566)) ((4519 -10000) (2720 -6862) (9958 -6862) (-2636 -8243) (879 -5816) (-8159 -6862) (-4561 -8996) (-962 -6862) (9958 -8996) (879 -10000) (-10000 -10000) (-8159 -8996) (8159 -5816) (-2594 -5774) (2678 -8996) (4519 -5816) (6360 -6862) (6360 -8996) (8159 -10000) (-2720 -10000) (-6360 -10000) (-962 -8996))
FUM fumarate ATOM-CHARGES ((6 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((-12836 -370) (-10076 -8105) (14757 6036) (-1798 -8105) (10520 -1010) (14757 -8056) (2242 -1010) (-14807 -14807)) ((-86689 -2496) (-68053 -54742) (99667 40765) (-12146 -54742) (71048 -6822) (99667 -54409) (15141 -6822) (-100000 -100000))
L-ASPARTATE L-aspartate ATOM-CHARGES ((8 -1) (6 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1345 976) (1420 940) (1272 938) (1344 1067) (1488 987) (1201 980) (1273 856) (1565 951) (1491 1065)) ((1342 974) (1417 938) (1269 936) (1341 1064) (1484 985) (1198 978) (1270 854) (1561 949) (1487 1062))
MAL (S)-malate ATOM-CHARGES ((8 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-10370 -2239) (-10370 6011) (-3225 10136) (-17515 10136) (-24659 6011) (-17515 18386) (-31804 10136) (-38948 6011) (-31804 18386)) ((-5863 -4756) (5831 1726) (-10000 -2573) (5831 -2964) (-5863 -9446) (1759 -10000) (9967 -5114) (-1792 -2378) (1759 -5309))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (2 4 1) (4 5 1) (4 6 1 :UP) (5 7 1) (7 8 1) (7 9 2)) ((9 8 1) (7 4 1) (6 9 1) (5 1 2) (4 9 1) (3 1 1) (2 4 2) (1 8 1))
STRUCTURE-ATOMS (O C O C C O C O O) (C O O C O O O C C)
SUC succinate ATOM-CHARGES ((4 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((2853 -2058) (720 0) (3578 -833) (0 -1231) (2144 -826) (1428 -1237) (2857 -1237) (716 -820)) ((2855 -2059) (720 0) (3580 -834) (0 -1232) (2145 -827) (1429 -1238) (2859 -1238) (716 -821))
CPD-195 octanoate ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((47936 2063) (40791 6188) (55081 6188) (33648 2063) (62226 2063) (26502 6188) (69371 6188) (62226 -6188) (19357 2063) (12213 6188)) ((45981 2500) (54641 7500) (37321 7500) (63301 2500) (28660 2500) (71962 7500) (20000 7500) (28660 -7500) (80622 2500) (89282 7500))
STRUCTURE-BONDS ((1 2 1) (1 3 1) (2 4 1) (3 5 1) (4 6 1) (5 7 1) (5 8 2) (6 9 1) (9 10 1)) ((1 2 1) (1 3 1) (2 4 1) (3 5 1) (4 6 1) (5 7 2) (5 8 1) (6 9 1) (9 10 1))
CIS-3-HEXENOL cis-3-hexenol DISPLAY-COORDS-2D ((37935 -2063) (45080 2063) (30790 2063) (52224 -2063) (23645 -2063) (59370 2063) (16500 2063)) ((45981 -2500) (54641 2500) (37321 2500) (63301 -2500) (28660 -2500) (71962 2500) (20000 2500))
TRANS-2-HEXENOL trans-2-hexenol DISPLAY-COORDS-2D ((-47950 -111870) (-168430 -111870) (-2700 -168430) (-106470 -168430) (58270 -112860) (126630 -168430) (167930 -115810)) ((-28467 -66423) (-100000 -66423) (-1606 -100000) (-63212 -100000) (34599 -67007) (75182 -100000) (99708 -68759))
SPHINGOSINE sphingosine ATOM-CHARGES (17 1) NIL
DISPLAY-COORDS-2D ((35857 -52883) (14624 -57491) (-27644 -58493) (58493 -57090) (43069 -56890) (-41666 -58693) (28846 -57090) (-6611 -53885) (601 -57892) (7412 -53484) (21634 -53284) (49880 -52883) (-34855 -54486) (-13422 -58292) (-20633 -54085) (-56222 -58811) (-56222 -67061) (-63367 -54686) (-70512 -58811) (-49078 -54686) (-49078 -46437)) ((35858 -52885) (14624 -57493) (-27645 -58495) (58495 -57092) (43070 -56892) (-41667 -58695) (28847 -57092) (-6611 -53887) (601 -57894) (7412 -53486) (21635 -53286) (49881 -52885) (-34856 -54488) (-13422 -58294) (-20634 -54087) (-56224 -58813) (-56224 -67063) (-63369 -54688) (-70514 -58813) (-49079 -54688) (-49079 -46438))
MYO-INOSITOL myo-inositol DISPLAY-COORDS-2D ((-16726 8752) (-16429 -9102) (-2033 -17445) (12500 -9389) (12202 7705) (-2042 16587) (-2500 7938) (4644 3813) (4644 -4437) (-2500 -8563) (-9645 -4437) (-9645 3813)) ((-16725 8751) (-16428 -9101) (-2033 -17444) (12499 -9388) (12201 7704) (-2042 16586) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
CPD-8047 galactopinitol A DISPLAY-COORDS-2D ((-147770 -182880) (-214150 -133880) (-204920 -51900) (-129300 -18910) (-62920 -67900) (-72160 -149880) (-44450 96060) (-120060 63070) (-277160 890) (-157010 -264860) (-5780 -198870) (12700 -34910) (-502610 -215320) (-535790 -139790) (-486970 -73290) (-404960 -82310) (-617800 -130760) (-520160 2250) (-356140 -15810) (-420590 -224350) (-371770 -157850) (-551430 -281830) (-633430 -272800) (-289770 -166880)) ((-147770 -182880) (-214150 -133880) (-204920 -51900) (-129300 -18910) (-62920 -67900) (-72160 -149880) (-44450 96060) (-120060 63070) (-277160 890) (-157010 -264860) (-5780 -198870) (12700 -34910) (-502600 -215320) (-535780 -139790) (-486960 -73290) (-404960 -82310) (-617790 -130760) (-520150 2250) (-356140 -15810) (-420590 -224350) (-371770 -157850) (-551420 -281830) (-633420 -272800) (-289770 -166880))
CPD-8049 ciceritol DISPLAY-COORDS-2D ((-147770 -182880) (-214150 -133880) (-204920 -51900) (-129300 -18910) (-62920 -67900) (-72160 -149880) (-44450 96060) (-120060 63070) (-277160 890) (-157010 -264860) (-5780 -198870) (12700 -34910) (-502600 -215320) (-535780 -139790) (-486960 -73290) (-404960 -82310) (-617790 -130760) (-520150 2250) (-356140 -15810) (-420590 -224350) (-371770 -157850) (-551420 -281830) (-289770 -166880) (-633420 -272800) (-758500 -451680) (-833830 -418030) (-842360 -335970) (-775550 -287560) (-900620 -466440) (-917670 -302330) (-784080 -205510) (-691700 -403270) (-700230 -321210) (-749980 -533740) (-816780 -582150)) ((-147770 -182880) (-214150 -133880) (-204920 -51900) (-129300 -18910) (-62920 -67900) (-72160 -149880) (-44450 96060) (-120060 63070) (-277160 890) (-157010 -264860) (-5780 -198870) (12700 -34910) (-502600 -215320) (-535780 -139790) (-486960 -73290) (-404960 -82310) (-617790 -130760) (-520150 2250) (-356140 -15810) (-420590 -224350) (-371770 -157850) (-551420 -281830) (-289770 -166880) (-633420 -272800) (-758500 -451680) (-833830 -418030) (-842360 -335970) (-775550 -287560) (-900630 -466440) (-917680 -302330) (-784080 -205510) (-691700 -403270) (-700230 -321210) (-749980 -533740) (-816780 -582150))
CPD-8255 fagopyritol B3 DISPLAY-COORDS-2D ((37894 -47607) (21941 -43398) (42226 -63528) (30605 -75239) (14651 -71031) (32083 -53462) (24107 -51359) (34249 -61424) (18296 -57215) (28438 -67279) (20462 -65176) (-8220 -43589) (-5268 -35885) (2880 -34589) (8076 -40998) (5123 -48702) (-16367 -44884) (-10464 -29476) (5832 -26886) (16223 -39703) (10319 -55110) (-3024 -49998) (-21564 -38476) (-43286 -40602) (-45627 -32691) (-39947 -26708) (-31925 -28636) (-29584 -36548) (-48966 -46585) (-53649 -30763) (-42287 -18798) (-26245 -22655) (-35264 -42531) (-56989 -44657) (-59264 -66366) (-67484 -67071) (-72205 -60306) (-68707 -52834) (-60486 -52129) (-54544 -73130) (-70983 -74542) (-80425 -61011) (-73427 -46069) (-55765 -58894) (-58042 -80602)) ((37895 -47608) (21941 -43399) (42227 -63529) (30606 -75241) (14651 -71032) (32084 -53463) (24107 -51360) (34250 -61425) (18296 -57216) (28439 -67280) (20462 -65177) (-8220 -43590) (-5268 -35886) (2880 -34590) (8076 -40999) (5123 -48703) (-16367 -44885) (-10464 -29477) (5832 -26887) (16223 -39704) (10319 -55111) (-3024 -49999) (-21564 -38477) (-43287 -40603) (-45628 -32692) (-39948 -26709) (-31926 -28637) (-29585 -36549) (-48967 -46586) (-53650 -30764) (-42288 -18798) (-26246 -22655) (-35265 -42532) (-56990 -44658) (-59265 -66367) (-67485 -67072) (-72207 -60307) (-68708 -52835) (-60487 -52130) (-54545 -73132) (-70984 -74544) (-80427 -61012) (-73429 -46070) (-55766 -58895) (-58043 -80604))
CPD-8256 fagopyritol A2 DISPLAY-COORDS-2D ((-12306 -37303) (-14306 -29299) (-8376 -23564) (-443 -25834) (1557 -33838) (-18237 -43037) (-22239 -27029) (-10375 -15560) (5488 -20100) (-4374 -39572) (-26170 -40768) (-38774 -58587) (-46287 -55181) (-47096 -46971) (-40390 -42166) (-32875 -45573) (-37966 -66796) (-52994 -59986) (-54610 -43566) (-41198 -33957) (-32067 -53781) (-44672 -71602) (25988 -36275) (9488 -36107) (34092 -50646) (25698 -64852) (9199 -64685) (21790 -43377) (13541 -43294) (25843 -50563) (9343 -50396) (21646 -57665) (13396 -57582) (1094 -50312)) ((-12306 -37303) (-14306 -29299) (-8376 -23564) (-443 -25834) (1557 -33838) (-18237 -43037) (-22239 -27029) (-10375 -15560) (5488 -20100) (-4374 -39572) (-26170 -40768) (-38774 -58588) (-46288 -55182) (-47097 -46972) (-40390 -42166) (-32875 -45573) (-37966 -66797) (-52995 -59987) (-54611 -43566) (-41198 -33957) (-32067 -53782) (-44672 -71603) (25988 -36275) (9488 -36107) (34092 -50647) (25698 -64853) (9199 -64686) (21790 -43377) (13541 -43294) (25843 -50564) (9343 -50397) (21646 -57666) (13396 -57583) (1094 -50313))
CPD-8258 fagopyritol A3 DISPLAY-COORDS-2D ((-4572 -41909) (-2820 -33848) (5038 -31333) (11144 -36882) (9391 -44944) (-12429 -44423) (-8926 -28299) (6790 -23272) (19001 -34368) (1534 -47458) (-18536 -38875) (-37729 -49269) (-42957 -42887) (-40045 -35168) (-31904 -33830) (-26675 -40213) (-40641 -56987) (-51099 -44224) (-45273 -28786) (-28992 -26112) (-29587 -47931) (30215 -57950) (15497 -50492) (31115 -74425) (17298 -83443) (2579 -75984) (23306 -62458) (15947 -58730) (23755 -70696) (9038 -63239) (16847 -75205) (9488 -71476) (1679 -59510) (-48782 -58325) (-48043 -80139) (-56086 -81971) (-61696 -75922) (-59261 -68038) (-51216 -66207) (-42434 -86188) (-58522 -89854) (-69739 -77754) (-64870 -61990) (-45607 -72256) (-44868 -94071)) ((-4572 -41910) (-2820 -33849) (5038 -31334) (11144 -36883) (9391 -44945) (-12429 -44424) (-8926 -28300) (6790 -23273) (19001 -34369) (1534 -47459) (-18536 -38876) (-37730 -49270) (-42958 -42888) (-40046 -35169) (-31905 -33831) (-26676 -40214) (-40642 -56988) (-51100 -44225) (-45274 -28787) (-28993 -26113) (-29588 -47932) (30216 -57951) (15497 -50493) (31116 -74427) (17298 -83445) (2579 -75986) (23307 -62459) (15947 -58731) (23756 -70698) (9038 -63240) (16847 -75207) (9488 -71478) (1679 -59511) (-48783 -58326) (-48044 -80141) (-56087 -81973) (-61697 -75924) (-59262 -68040) (-51217 -66208) (-42435 -86190) (-58523 -89856) (-69741 -77756) (-64871 -61991) (-45608 -72258) (-44869 -94073))
1-L-MYO-INOSITOL-1-P D-myo-inositol (3)-monophosphate ATOM-CHARGES ((10 -1) (9 -1)) ((10 -1))
DISPLAY-COORDS-2D ((-16726 8751) (-16429 -9101) (-2033 -17445) (12499 -9388) (12201 7704) (-2042 16587) (1665 25019) (9827 27798) (-6043 28166) (2894 33751) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813)) ((-16725 8751) (-16428 -9101) (-2033 -17444) (12499 -9388) (12201 7704) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
D-MYO-INOSITOL-34-BISPHOSPHATE D-myo-inositol (3,4)-bisphosphate ATOM-CHARGES ((14 -1) (13 -1) (9 -1) (8 -1)) ((14 -1) (9 -1))
DISPLAY-COORDS-2D ((-16726 8752) (-16429 -9102) (-2033 -17445) (12500 -9389) (12202 7705) (15270 15133) (23530 14902) (7337 16612) (16767 22983) (-2042 16587) (1665 25020) (9828 27799) (-6043 28167) (2894 33753) (-2500 7938) (4644 3813) (4644 -4437) (-2500 -8563) (-9645 -4437) (-9645 3813)) ((-16725 8751) (-16428 -9101) (-2033 -17444) (12499 -9388) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
CPD-1107 D-myo-inositol (1,3,4,5,6)-pentakisphosphate ATOM-CHARGES ((26 -1) (25 -1) (21 -1) (20 -1) (16 -1) (15 -1) (11 -1) (10 -1) (6 -1) (5 -1)) ((26 -1) (21 -1) (16 -1) (11 -1) (6 -1))
CPD-534 D-myo-inositol (1,2,4,5,6)-pentakisphosphate ATOM-CHARGES ((25 -1) (24 -1) (20 -1) (19 -1) (15 -1) (14 -1) (10 -1) (9 -1) (5 -1) (4 -1)) ((25 -1) (20 -1) (15 -1) (10 -1) (5 -1))
CPD-6661 D-myo-inositol (1,2,3,4,6)-pentakisphosphate ATOM-CHARGES ((26 -1) (25 -1) (21 -1) (20 -1) (15 -1) (14 -1) (10 -1) (9 -1) (5 -1) (4 -1)) ((26 -1) (21 -1) (15 -1) (10 -1) (5 -1))
MI-HEXAKISPHOSPHATE phytate ATOM-CHARGES ((30 -1) (29 -1) (25 -1) (24 -1) (20 -1) (19 -1) (15 -1) (14 -1) (10 -1) (9 -1) (5 -1) (4 -1)) ((30 -1) (25 -1) (20 -1) (15 -1) (10 -1) (5 -1))
DISPLAY-COORDS-2D ((-16725 8751) (-24486 5597) (-28034 13088) (-21722 -2181) (-31900 1446) (-16428 -9101) (-21275 -15868) (-28761 -12473) (-13728 -19359) (-23926 -23663) (-2033 -17444) (458 -25578) (-6871 -29448) (7716 -21668) (5174 -32605) (12499 -9388) (21092 -8695) (24028 -16446) (19950 -733) (28839 -5010) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813)) ((-16727 8752) (-24489 5598) (-28037 13090) (-21725 -2181) (-31904 1446) (-16430 -9102) (-21278 -15870) (-28764 -12475) (-13730 -19361) (-23929 -23666) (-2033 -17446) (458 -25581) (-6872 -29452) (7717 -21671) (5175 -32609) (12501 -9389) (21095 -8696) (24031 -16448) (19952 -733) (28842 -5011) (12202 7705) (15271 15134) (23531 14903) (7337 16613) (16768 22984) (-2042 16588) (1665 25021) (9828 27800) (-6044 28168) (2894 33754) (-2500 7938) (4645 3813) (4645 -4438) (-2500 -8563) (-9645 -4438) (-9645 3813))
CPD-178 D-myo-inositol (3,4,5,6)-tetrakisphosphate ATOM-CHARGES ((26 -1) (24 -1) (21 -1) (19 -1) (16 -1) (14 -1) (12 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((42871 11771) (42871 20108) (50011 24321) (57243 20108) (57243 11771) (50011 7649) (35732 7649) (35712 24196) (58221 40764) (49971 40764) (49971 32520) (49966 49009) (41726 40764) (80847 24230) (72598 24230) (72598 15986) (72592 32475) (64353 24230) (58267 -8794) (50017 -8794) (50017 -17039) (50011 -550) (41772 -8794) (74893 1237) (66643 1237) (66643 -7008) (66638 9481) (58399 1237)) ((39000 10708) (39000 18292) (45495 22125) (52074 18292) (52074 10708) (45495 6958) (32505 6958) (32487 22011) (52963 37083) (45458 37083) (45458 29583) (45454 44583) (37958 37083) (73546 22042) (66042 22042) (66042 14542) (66037 29542) (58542 22042) (53005 -8000) (45500 -8000) (45500 -15500) (45495 -500) (38000 -8000) (68130 1125) (60625 1125) (60625 -6375) (60620 8625) (53125 1125))
CPD-505 D-myo-inositol (1,3,4,6)-tetrakisphosphate ATOM-CHARGES ((22 -1) (21 -1) (17 -1) (16 -1) (11 -1) (10 -1) (6 -1) (5 -1)) ((22 -1) (17 -1) (11 -1) (6 -1))
DISPLAY-COORDS-2D ((-16726 8751) (-16429 -9101) (-21276 -15869) (-28762 -12473) (-13729 -19360) (-23927 -23664) (-2033 -17445) (458 -25579) (-6871 -29449) (7716 -21669) (5174 -32606) (12499 -9388) (12201 7704) (15270 15133) (23529 14902) (7336 16612) (16767 22982) (-2042 16587) (1665 25019) (9827 27798) (-6043 28166) (2894 33751) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813)) ((-16725 8751) (-16428 -9101) (-21275 -15868) (-28761 -12473) (-13728 -19359) (-23926 -23663) (-2033 -17444) (458 -25578) (-6871 -29448) (7716 -21668) (5174 -32605) (12499 -9388) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
CPD-506 D-myo-inositol (1,3,4,5)-tetrakisphosphate ATOM-CHARGES ((22 -1) (21 -1) (17 -1) (16 -1) (12 -1) (11 -1) (6 -1) (5 -1)) ((22 -1) (17 -1) (12 -1) (6 -1))
DISPLAY-COORDS-2D ((-16726 8751) (-16429 -9101) (-21276 -15869) (-28762 -12473) (-13729 -19360) (-23927 -23664) (-2033 -17445) (12499 -9388) (21093 -8695) (24029 -16447) (19951 -733) (28840 -5010) (12201 7704) (15270 15133) (23529 14902) (7336 16612) (16767 22982) (-2042 16587) (1665 25019) (9827 27798) (-6043 28166) (2894 33751) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813)) ((-16725 8751) (-16428 -9101) (-21275 -15868) (-28761 -12473) (-13728 -19359) (-23926 -23663) (-2033 -17444) (12499 -9388) (21092 -8695) (24028 -16446) (19950 -733) (28839 -5010) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
INOSITOL-1456-TETRAKISPHOSPHATE D-myo-inositol (1,4,5,6)-tetrakisphosphate ATOM-CHARGES ((21 -1) (20 -1) (16 -1) (15 -1) (11 -1) (10 -1) (6 -1) (5 -1)) ((21 -1) (16 -1) (11 -1) (6 -1))
DISPLAY-COORDS-2D ((-16726 8752) (-16429 -9102) (-21277 -15870) (-28763 -12475) (-13730 -19360) (-23928 -23665) (-2033 -17445) (458 -25580) (-6872 -29451) (7717 -21670) (5175 -32608) (12501 -9389) (21094 -8696) (24030 -16447) (19951 -733) (28841 -5011) (12202 7705) (15271 15134) (23530 14903) (7337 16612) (16767 22983) (-2042 16587) (-2500 7938) (4645 3813) (4645 -4438) (-2500 -8563) (-9645 -4438) (-9645 3813)) ((-16727 8752) (-16430 -9102) (-21278 -15870) (-28764 -12475) (-13730 -19361) (-23929 -23666) (-2033 -17446) (458 -25581) (-6872 -29452) (7717 -21671) (5175 -32609) (12501 -9389) (21095 -8696) (24031 -16448) (19952 -733) (28842 -5011) (12202 7705) (15271 15134) (23531 14903) (7337 16613) (16768 22984) (-2042 16588) (-2500 7938) (4645 3813) (4645 -4438) (-2500 -8563) (-9645 -4438) (-9645 3813))
CPD-6681 D-myo-inositol (3,4,6)-trisphosphate ATOM-CHARGES ((18 -1) (17 -1) (13 -1) (12 -1) (7 -1) (6 -1)) ((18 -1) (13 -1) (7 -1))
DISPLAY-COORDS-2D ((-16726 8751) (-16429 -9101) (-2033 -17445) (458 -25579) (-6871 -29449) (7716 -21669) (5174 -32606) (12499 -9388) (12201 7704) (15270 15133) (23529 14902) (7336 16612) (16767 22982) (-2042 16587) (1665 25019) (9827 27798) (-6043 28166) (2894 33751) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813)) ((-16725 8751) (-16428 -9101) (-2033 -17444) (458 -25578) (-6871 -29448) (7716 -21668) (5174 -32605) (12499 -9388) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
INOSITOL-1-3-4-TRIPHOSPHATE D-myo-inositol (1,3,4)-trisphosphate ATOM-CHARGES ((18 -1) (17 -1) (13 -1) (12 -1) (6 -1) (5 -1)) ((18 -1) (13 -1) (6 -1))
DISPLAY-COORDS-2D ((-16726 8752) (-16429 -9102) (-21277 -15869) (-28763 -12474) (-13729 -19360) (-23928 -23665) (-2033 -17445) (12500 -9389) (12202 7705) (15270 15133) (23530 14902) (7337 16612) (16767 22983) (-2042 16587) (1665 25020) (9828 27799) (-6043 28167) (2894 33753) (-2500 7938) (4644 3813) (4644 -4437) (-2500 -8563) (-9645 -4437) (-9645 3813)) ((-16725 8751) (-16428 -9101) (-21275 -15868) (-28761 -12473) (-13728 -19359) (-23926 -23663) (-2033 -17444) (12499 -9388) (12201 7704) (15269 15132) (23528 14901) (7336 16611) (16766 22981) (-2042 16586) (1665 25018) (9827 27797) (-6043 28165) (2894 33750) (-2500 7937) (4644 3813) (4644 -4437) (-2500 -8562) (-9644 -4437) (-9644 3813))
INOSITOL-1-4-5-TRISPHOSPHATE D-myo-inositol (1,4,5)-trisphosphate ATOM-CHARGES ((17 -1) (16 -1) (12 -1) (11 -1) (6 -1) (5 -1)) ((17 -1) (12 -1) (6 -1))
DISPLAY-COORDS-2D ((-16726 8752) (-16429 -9102) (-21277 -15870) (-28763 -12475) (-13730 -19360) (-23928 -23665) (-2033 -17445) (12501 -9389) (21094 -8696) (24030 -16447) (19951 -733) (28841 -5011) (12827 7392) (15896 14822) (24155 14591) (7962 16300) (17392 22670) (-2042 16587) (-2500 7938) (4645 3813) (4645 -4438) (-2500 -8563) (-9645 -4438) (-9645 3813)) ((-16727 8752) (-16430 -9102) (-21278 -15870) (-28764 -12475) (-13730 -19361) (-23929 -23666) (-2033 -17446) (12501 -9389) (21095 -8696) (24031 -16448) (19952 -733) (28842 -5011) (12827 7392) (15896 14822) (24156 14591) (7962 16300) (17393 22671) (-2042 16588) (-2500 7938) (4645 3813) (4645 -4438) (-2500 -8563) (-9645 -4438) (-9645 3813))
4-METHYL-MYO-INOSITOL D-ononitol DISPLAY-COORDS-2D ((1576 -5244) (-2549 -12389) (-10799 -12389) (-14924 -5244) (-10799 1901) (-2549 1901) (-16633 -18222) (3285 -18222) (9826 -5244) (1576 9046) (-16633 7734) (-23174 -5244) (-16633 -26472)) ((-4000 -4356) (-4714 -3944) (-4714 -3119) (-4000 -2706) (-3286 -3119) (-3286 -3944) (-2571 -2706) (-5429 -2706) (-5429 -4356) (-4000 -1881) (-4000 -5181) (-2571 -4356) (-2571 -5181))
STRUCTURE-BONDS ((1 2 1) (1 6 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (7 3 1 :DOWN) (2 8 1 :UP) (1 9 1 :UP) (6 10 1 :UP) (11 5 1 :DOWN) (4 12 1 :UP) (7 13 1)) ((12 13 1) (4 10 1 :UP) (6 12 1 :UP) (2 9 1 :UP) (5 7 1 :DOWN) (3 8 1 :UP) (1 11 1 :DOWN) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1))
5-O-METHYL-MYO-INOSITOL sequoyitol DISPLAY-COORDS-2D ((3542 -2014) (0 -825) (0 -2475) (1429 0) (1429 -3300) (2858 -825) (2858 -2475) (714 -1238) (714 -2062) (1429 -825) (1429 -2475) (2143 -1238) (2143 -2062)) ((6011 -3417) (0 -1400) (0 -4200) (2425 0) (2425 -5600) (4850 -1400) (4850 -4200) (1212 -2100) (1212 -3500) (2425 -1400) (2425 -4200) (3637 -2100) (3637 -3500))
CPD-8046 D-pinitol DISPLAY-COORDS-2D ((-146870 -166870) (-218310 -125630) (-218310 -43120) (-146870 -1870) (-75430 -43120) (-75430 -125630) (-75430 121880) (-146870 80630) (-289760 -1870) (-289760 -166870) (-146870 -249370) (-3980 -166870) (-3980 -1870)) ((-146870 -166880) (-218320 -125630) (-218320 -43120) (-146870 -1870) (-75430 -43120) (-75430 -125630) (-75430 121880) (-146870 80630) (-289770 -1870) (-289770 -166880) (-146870 -249380) (-3980 -166880) (-3980 -1870))
--MENTHOL (-)-menthol DISPLAY-COORDS-2D ((-6563 -19187) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27437) (-13707 -15063) (7727 -2687)) ((-6563 -19188) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27438) (-13707 -15063) (7727 -2687))
CPD-1905 (+)-neomenthol DISPLAY-COORDS-2D ((-6563 -19187) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27437) (-13707 -15063) (7727 -2687)) ((-6563 -19188) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27438) (-13707 -15063) (7727 -2687))
CPD-9762 neral DISPLAY-COORDS-2D ((50582 -3500) (43438 625) (43438 8875) (36293 -3500) (29148 625) (22003 -3500) (14859 625) (7714 -3500) (7714 -11750) (569 -15875) (14859 8875)) ((50582 -3500) (43438 625) (43438 8875) (36293 -3500) (29148 625) (22003 -3500) (14859 625) (7714 -3500) (7714 -11750) (569 -15875) (14859 -15875) (569 625) (14859 8875))
STRUCTURE-BONDS ((7 11 1) (9 10 2) (8 9 1) (7 8 2) (6 7 1) (5 6 1) (4 5 1) (2 3 1) (2 4 2) (2 1 1)) ((7 13 1) (9 10 2) (9 11 1) (8 9 1) (8 12 1) (7 8 2) (6 7 1) (5 6 1) (4 5 1) (2 3 1) (2 4 2) (2 1 1))
STRUCTURE-ATOMS (C C C C C C C C C O C) (C C C C C C C C C O H H C)
GERANIOL geraniol DISPLAY-COORDS-2D ((-2219 -2075) (-2934 -1662) (-2934 -838) (-2219 -425) (-1504 -1662) (-2219 -2901) (-790 -2075) (-2219 400) (-1504 812) (-2934 812) (-790 -2901)) ((-2219 -2075) (-2933 -1662) (-2933 -838) (-2219 -425) (-1504 -1662) (-2219 -2900) (-790 -2075) (-2219 400) (-1504 812) (-2933 812) (-790 -2900))
CPD-8996 (3R)-linalool DISPLAY-COORDS-2D ((-23149 8794) (-16006 4669) (-8861 8794) (-1716 4669) (5429 8794) (12573 4669) (19717 8794) (26862 4669) (-16006 -3581) (18406 -1165) (6740 -1165)) ((-12372 -31936) (-5227 -27811) (-5227 -19561) (-19515 -27811) (-49357 -27179) (1918 -31936) (-26660 -31936) (-42239 -23010) (-33805 -27665) (-29694 -20512) (-37915 -34230) (-30840 -40691))
STRUCTURE-BONDS ((1 2 1) (2 3 2) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (7 8 2) (2 9 1) (10 6 1 :DOWN) (6 11 1 :UP)) ((2 1 2) (1 4 1) (2 6 1) (2 3 1) (4 7 1) (8 5 2) (7 9 1) (8 9 1) (9 10 1) (9 11 1 :UP) (11 12 1))
STRUCTURE-ATOMS (C C C C C C C C C O C) (C C C C C C C C C C O H)
CPD-8997 (3S)-linalool DISPLAY-COORDS-2D ((462050 -78750) (390610 -37500) (441030 33750) (310030 -55150) (244390 -15020) (143870 -54090) (79550 -2430) (145090 47690) (5780 -57310) (15330 -139250) (29870 63430)) ((462070 -78750) (390620 -37500) (441050 33750) (310040 -55150) (244400 -15020) (143880 -54090) (79550 -2430) (148120 50000) (5780 -57310) (15330 -139260) (29870 63430) (-52010 53340))
STRUCTURE-BONDS ((11 7 1 :DOWN) (9 10 2) (7 8 1 :UP) (7 9 1) (6 7 1) (5 6 1) (4 5 1) (2 4 2) (2 3 1) (2 1 1)) ((11 12 1) (7 11 1 :DOWN) (9 10 2) (7 8 1) (7 9 1) (6 7 1) (5 6 1) (4 5 1) (2 4 2) (2 3 1) (2 1 1))
STRUCTURE-ATOMS (C C C C C C C O C C C) (C C C C C C C C C C O H)
GLYCEROL glycerol DISPLAY-COORDS-2D ((-2400 -601900) (710400 -186500) (-1427900 -601900) (-2400 -1427900) (1423200 -601900) (-715200 -186500)) ((-1650 -421490) (497520 -130580) (-1000000 -421490) (-1650 -1000000) (996690 -421490) (-500830 -130580))
MANNITOL D-mannitol DISPLAY-COORDS-2D ((-30667 -17874) (-37812 -13750) (-23522 -13750) (-16378 -17874) (-9234 -13750) (-2089 -17874) (-44956 -17874) (-52100 -13750) (-30667 -26124) (-16378 -26124) (-23522 -5500) (-37812 -5500)) ((-30668 -17875) (-37813 -13750) (-23523 -13750) (-16378 -17875) (-9234 -13750) (-2089 -17875) (-44957 -17875) (-52102 -13750) (-30668 -26125) (-16378 -26125) (-23523 -5500) (-37813 -5500))
SORBITOL D-sorbitol DISPLAY-COORDS-2D ((1785 2314) (5358 1902) (2499 1902) (3929 1902) (3214 2314) (4644 2314) (1069 1902) (6072 2314) (2499 1076) (3929 1076) (3214 3139) (4644 3139)) ((1784 2313) (5356 1901) (2498 1901) (3927 1901) (3213 2313) (4642 2313) (1069 1901) (6070 2313) (2498 1076) (3927 1076) (3213 3138) (4642 3138))
CIS-3-HEXENAL cis-3-hexenal DISPLAY-COORDS-2D ((-10748 -2468) (4849 -7799) (-4907 -7799) (10577 -2580) (16988 -7799) (-17044 -7799) (16988 -17044)) ((-6306 -1448) (2845 -4576) (-2879 -4576) (6206 -1514) (9967 -4576) (-10000 -4576) (9967 -10000))
TRANS-2-HEXENAL trans-2-hexenal DISPLAY-COORDS-2D ((-2718 664) (-14794 664) (1811 -5012) (-8574 -5012) (7910 543) (14733 -5012) (14733 -14794)) ((-1837 449) (-10000 449) (1224 -3388) (-5796 -3388) (5347 367) (9959 -3388) (9959 -10000))
METHYL-GLYOXAL methylglyoxal DISPLAY-COORDS-2D ((-3578 1584) (3542 -10734) (10734 -6710) (-3578 -6675) (-10770 -10770)) ((-3322 1471) (3289 -9967) (9967 -6231) (-3322 -6198) (-10000 -10000))
GERANIAL geranial DISPLAY-COORDS-2D ((-2219 -2075) (-2934 -1662) (-2934 -838) (-2219 -425) (-1504 -1662) (-2219 -2901) (-790 -2075) (-2219 400) (-1504 812) (-2934 812) (-790 -2901)) ((-2219 -2075) (-2933 -1662) (-2933 -838) (-2219 -425) (-1504 -1662) (-2219 -2900) (-790 -2075) (-2219 400) (-1504 812) (-2933 812) (-790 -2900))
ACETONE acetone DISPLAY-COORDS-2D ((6985 3672) (-7008 6545) (-846 1077) (-2514 -7008)) ((9967 5240) (-10000 9339) (-1207 1537) (-3587 -10000))
PHENYLETHYLAMINE phenylethylamine AROMATIC-RINGS NIL (7 4 8 3 9 1)
ATOM-CHARGES (2 1) NIL
DISPLAY-COORDS-2D ((-16762 -12007) (16714 2353) (-1921 -12007) (-9366 576) (3362 -432) (10999 -3554) (-16762 -3842) (-1921 -3842) (-9366 -16762)) ((-100000 -71633) (99713 14040) (-11461 -71633) (-55874 3438) (20057 -2579) (65616 -21203) (-100000 -22923) (-11461 -22923) (-55874 -100000))
STRUCTURE-BONDS ((9 1 2) (8 3 2) (8 5 1) (7 4 2) (5 6 1) (4 8 1) (3 9 1) (2 6 1) (1 7 1)) ((9 1 :AROMATIC) (8 3 :AROMATIC) (8 5 1) (7 4 :AROMATIC) (5 6 1) (4 8 :AROMATIC) (3 9 :AROMATIC) (2 6 1) (1 7 :AROMATIC))
AGMATHINE agmatine ATOM-CHARGES ((4 1) (2 1)) NIL
DISPLAY-COORDS-2D ((-1074 -2509) (2509 -2094) (352 -2509) (-2517 -2517) (-361 -2094) (1074 -2094) (1787 -2509) (-1795 -2094) (-1795 -1265)) ((-4267 -9967) (9967 -8320) (1400 -9967) (-10000 -10000) (-1433 -8320) (4267 -8320) (7100 -9967) (-7133 -8320) (-7133 -5025))
CPD-394 N-methylputrescine ATOM-CHARGES ((6 1) (1 1)) NIL
DISPLAY-COORDS-2D ((3797 -5440) (4769 -4902) (5484 -5315) (6199 -4902) (6913 -5315) (7629 -4902) (3082 -5027)) ((3450 -4942) (4333 -4454) (4982 -4829) (5632 -4454) (6281 -4829) (6931 -4454) (2800 -4567))
CPD-6121 1-(3-aminopropyl)-4-aminobutanal ATOM-CHARGES ((5 1) (4 1)) NIL
DISPLAY-COORDS-2D ((-444170 -630) (-372720 40620) (-301270 -630) (-515610 40620) (-229830 40620) (-158390 -630) (-86940 40620) (-15500 -630) (55950 40620) (127400 -630)) ((-444180 -630) (-372730 40620) (-301280 -630) (-515630 40620) (-229840 40620) (-158390 -630) (-86940 40620) (-15500 -630) (55950 40620) (127400 -630))
PUTRESCINE putrescine ATOM-CHARGES ((4 1) (1 1)) NIL
DISPLAY-COORDS-2D ((-1788 -1788) (348 -1375) (-1074 -1375) (1782 -1375) (1068 -1788) (-360 -1788)) ((-10000 -10000) (1947 -7690) (-6007 -7690) (9967 -7690) (5974 -10000) (-2013 -10000))
SPERMIDINE spermidine ATOM-CHARGES ((10 1) (6 1) (1 1)) NIL
DISPLAY-COORDS-2D ((-18403 -15268) (-11259 -11143) (-4115 -15268) (3030 -11143) (10175 -15268) (17319 -11143) (24463 -15268) (31608 -11143) (38753 -15268) (45897 -11143)) ((-100000 -66007) (-48515 17822) (990 -73597) (99670 -12541) (99670 -66007) (49505 16832) (-100000 -12541) (990 -12541) (-51485 -98020) (48185 -100000))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1) (9 10 1)) ((10 3 1) (9 1 1) (8 3 1) (7 2 1) (6 4 1) (5 10 1) (4 5 1) (2 8 1) (1 7 1))
STRUCTURE-ATOMS (N C C C C N C C C N) (C C N C C N C C N C)
SPERMINE spermine ATOM-CHARGES ((11 1) (7 1) (6 1) (4 1)) NIL
DISPLAY-COORDS-2D ((2536 -4690) (3972 -4690) (-367 -4690) (-1818 -4690) (-3270 -4690) (4690 -4284) (1803 -4284) (-4004 -4284) (351 -4284) (-2552 -4284) (-4706 -4706) (-1100 -4284) (1069 -4690) (3254 -4284)) ((5390 -9967) (8441 -9967) (-779 -9967) (-3864 -9967) (-6949 -9967) (9967 -9104) (3831 -9104) (-8508 -9104) (746 -9104) (-5423 -9104) (-10000 -10000) (-2338 -9104) (2272 -9967) (6915 -9104))
4-AMINO-BUTYRALDEHYDE 4-aminobutanal ATOM-CHARGES (5 1) NIL
DISPLAY-COORDS-2D ((1068 -1788) (354 -1375) (1782 -1375) (-1074 -1375) (-1788 -1788) (-366 -1788)) ((5974 -10000) (1980 -7690) (9967 -7690) (-6007 -7690) (-10000 -10000) (-2046 -10000))
CPD-9700 hypoglycin B ATOM-CHARGES ((19 1) (18 -1) (9 -1)) NIL
5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE 5'-phosphoribosyl-N-formylglycineamide ATOM-CHARGES ((17 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((3779 1446) (-5459 -10871) (-1913 -4526) (15350 -14883) (-20948 -10871) (-5459 -16096) (11337 -24214) (-13483 -10871) (29066 16283) (-29160 -10871) (15350 1446) (15163 9284) (5085 -10124) (24681 9284) (-20948 -2659) (-1540 -24214) (-20948 -19082) (-1540 -29160) (11337 -29160) (3779 9284)) ((5264 -6800) (1296 496) (-1872 -3728) (-528 -6608) (-656 -1552) (5264 -5104) (-7184 -3728) (-1872 -5520) (3888 -8304) (-4624 -3728) (9968 5584) (-10000 -3728) (5264 496) (3888 -6608) (5200 3184) (1744 -3472) (8464 3184) (-7184 -912) (-528 -8304) (-1872 -7216) (-7184 -6544) (-528 -10000) (3888 -10000) (1296 3184))
STRUCTURE-BONDS ((20 1 1) (19 7 1) (18 16 1) (17 5 1) (16 7 1) (15 5 2) (14 12 1) (13 4 1) (12 20 1) (11 4 1) (10 5 1) (9 14 2) (8 2 1) (6 16 1) (6 13 1) (5 8 1) (4 7 1) (3 1 2) (2 6 1) (1 11 1)) ((24 2 1) (23 9 1) (22 19 1) (21 7 1) (20 8 1) (19 9 1) (18 7 2) (17 15 1) (16 6 1) (15 24 1) (14 9 1) (13 6 1) (12 7 1) (11 17 2) (10 3 1) (8 19 1) (8 16 1) (7 10 1) (6 9 1) (5 2 2) (4 19 1) (3 8 1) (2 13 1) (1 6 1))
STRUCTURE-ATOMS (C C O C P C C O O O N N O C O C O O O C) (H C C H O C P C C O O O N H N O C O C H O O O C)
5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 5-phospho-ribosyl-glycineamide ATOM-CHARGES ((15 1) (9 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((12062 -3465) (10744 8180) (10744 15944) (-14211 -4089) (-22529 -4089) (1455 -9428) (-6725 -4089) (5337 -22529) (-14211 -12339) (22459 -8180) (5130 2219) (18230 -17539) (-14211 4159) (22459 8180) (18994 15944) (18230 -22529) (1455 -4089) (5337 -17539)) ((5354 -1538) (8092 -5600) (4769 3631) (4769 7077) (-6308 -1815) (-10000 -1815) (2369 -5600) (9969 -5846) (646 -4185) (-2985 -1815) (2369 -10000) (-6308 -5477) (9969 -3631) (2277 985) (8092 -7785) (-6308 1846) (646 -6400) (9969 3631) (8431 7077) (8092 -10000) (646 -1815) (2369 -7785))
STRUCTURE-BONDS ((18 12 1) (17 6 1) (16 12 1) (15 3 1) (14 10 1) (13 4 2) (11 2 2) (10 12 1) (9 4 1) (8 18 1) (7 17 1) (6 18 1) (6 1 1) (5 4 1) (4 7 1) (3 2 1) (2 14 1) (1 10 1)) ((22 15 1) (21 9 1) (20 15 1) (19 4 1) (18 13 1) (17 9 1) (16 5 2) (14 3 2) (13 15 1) (12 5 1) (11 22 1) (10 21 1) (9 22 1) (9 1 1) (8 13 1) (7 22 1) (6 5 1) (5 10 1) (4 3 1) (3 18 1) (2 15 1) (1 13 1))
STRUCTURE-ATOMS (O C C P O C O O O C O C O N N O C C) (O H C C P O H H C O O O C O C O H N N O C C)
5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE 5-phosphoribosyl-N-formylglycineamidine ATOM-CHARGES ((17 -1) (14 1) (10 -1)) NIL
DISPLAY-COORDS-2D ((2940 474) (-6259 -11759) (26457 8060) (14414 -15741) (-21621 -11759) (-6259 -16974) (10431 -24940) (-14129 -11759) (29776 15267) (-29871 -11759) (14414 474) (14224 8060) (4267 -11095) (-2750 -5500) (-21621 -3509) (-2371 -24940) (-21621 -20009) (-2371 -29871) (10431 -29871) (2940 8060)) ((48254 -69206) (9841 1587) (-20952 -39365) (-7937 -66984) (88571 26984) (48254 -52698) (-72381 -39365) (-20952 -56825) (34921 -83492) (-47302 -39365) (99683 51111) (-100000 -39365) (48254 1587) (34921 -66984) (47619 26984) (14286 -37143) (-9206 -18413) (-72381 -11746) (-7937 -83492) (-20952 -73333) (-72381 -66984) (-7937 -100000) (34921 -100000) (9841 26984))
STRUCTURE-BONDS ((20 1 1) (19 7 1) (18 16 1) (17 5 1) (16 7 1) (15 5 2) (14 1 2) (13 4 1) (12 20 1) (11 4 1) (10 5 1) (9 3 2) (8 2 1) (6 16 1) (6 13 1) (5 8 1) (4 7 1) (3 12 1) (2 6 1) (1 11 1)) ((24 2 1) (23 9 1) (22 19 1) (21 7 1) (20 8 1) (19 9 1) (18 7 2) (17 2 2) (16 6 1) (15 24 1) (14 9 1) (13 6 1) (12 7 1) (11 5 2) (10 3 1) (8 19 1) (8 16 1) (7 10 1) (6 9 1) (5 15 1) (4 19 1) (3 8 1) (2 13 1) (1 6 1))
STRUCTURE-ATOMS (C C C C P C C O O O N N O N O C O O O C) (H C C H C C P C C O O O N H N O N O C H O O O C)
ACETYL-GLU N-acetyl-L-glutamate ATOM-CHARGES ((7 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((-10875 -2239) (-3731 -6364) (3414 -2239) (10559 -6364) (17703 -2239) (24848 -6364) (31993 -2239) (24848 -14614) (-3731 -14614) (17703 6011) (10559 10136) (3414 6011) (10559 18386)) ((-10000 5522) (-5390 -547) (9967 -3267) (-4892 -6683) (-9337 -6683) (6285 -779) (2869 -3300) (-2106 2902) (6285 3665) (-2239 -3300) (-1576 7512) (-1940 -10000) (-5556 5522))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (6 8 2) (2 9 2) (5 10 1 :UP) (10 11 1) (11 12 1) (11 13 2)) ((13 8 1) (12 4 1) (11 13 1) (10 4 1) (9 6 2) (8 2 1) (7 10 1) (6 7 1) (5 4 2) (3 6 1) (2 10 1) (1 13 2))
STRUCTURE-ATOMS (O C C C C C O O O N C C O) (O C C C O C N C O C O O C)
BENZYL-DESULFOGLUCOSINOLATE benzyl-desulfoglucosinolate AROMATIC-RINGS NIL (6 11 5 12 17 4)
DISPLAY-COORDS-2D ((1938 -3241) (1244 -1244) (1447 -3265) (-2141 -1950) (-3576 -2775) (-2858 -1543) (-706 -1950) (3157 -2775) (1854 -2488) (3564 -2464) (-3576 -1950) (-2858 -3193) (658 -2201) (658 -1567) (1076 -3576) (2535 -2834) (-2141 -2775) (1184 -2619) (3014 -3337) (1854 -1591) (3074 -2249) (2428 -2045)) ((5418 -9064) (3478 -3478) (4047 -9130) (-5987 -5452) (-10000 -7759) (-7993 -4314) (-1973 -5452) (8829 -7759) (5184 -6957) (9967 -6890) (-10000 -5452) (-7993 -8930) (1839 -6154) (1839 -4381) (3010 -10000) (7090 -7926) (-5987 -7759) (3311 -7324) (8428 -9331) (5184 -4448) (8595 -6288) (6789 -5719))
STRUCTURE-BONDS ((22 21 1) (22 9 1) (22 8 1) (18 9 1) (17 12 2) (16 19 1) (16 1 1) (14 2 2) (14 13 1) (13 18 1) (12 5 1) (11 6 1) (8 10 1) (8 16 1) (7 4 1) (7 14 1) (6 4 2) (5 11 2) (4 17 1) (3 15 1) (2 20 1) (1 3 1) (1 18 1)) ((22 21 1) (22 9 1) (22 8 1) (18 9 1) (17 12 :AROMATIC) (16 19 1) (16 1 1) (14 2 2) (14 13 1) (13 18 1) (12 5 :AROMATIC) (11 6 :AROMATIC) (8 10 1) (8 16 1) (7 4 :AROMATIC) (7 14 1) (6 4 :AROMATIC) (5 11 :AROMATIC) (4 17 :AROMATIC) (3 15 1) (2 20 1) (1 3 1) (1 18 1))
CPD-1861 indolylmethylthiohydroximate AROMATIC-RINGS NIL ((14 2 15 3 1) (11 12 1 14 13 10))
ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((-13288 -18076) (1069 -9826) (-6162 -22252) (27444 -7178) (6771 -4022) (14613 -12374) (14613 -6162) (20417 -2903) (-27546 -9826) (-27546 -18076) (-20417 -22252) (-20417 -5754) (-13288 -9826) (1069 -18076)) ((-4824 -6562) (388 -3567) (-2237 -8078) (-2237 -10000) (9963 -2606) (2458 -1460) (5305 -4492) (5305 -2237) (7412 -1054) (-10000 -3567) (-10000 -6562) (-7412 -8078) (-7412 -2089) (-4824 -3567) (388 -6562) (6747 -5601))
STRUCTURE-BONDS ((14 2 2) (13 1 1) (12 13 2) (11 10 1) (10 9 2) (9 12 1) (8 4 1) (7 8 2) (7 6 1) (5 7 1) (3 14 1) (2 5 1) (2 13 1) (1 3 1) (1 11 2)) ((15 2 :AROMATIC) (14 1 :AROMATIC) (13 14 :AROMATIC) (12 11 :AROMATIC) (11 10 :AROMATIC) (10 13 :AROMATIC) (9 5 1) (8 9 2) (8 7 1) (7 16 1) (6 8 1) (3 4 1) (3 15 :AROMATIC) (2 6 1) (2 14 :AROMATIC) (1 3 :AROMATIC) (1 12 :AROMATIC))
STRUCTURE-ATOMS (C C N O C S C N C C C C C C) (C C N H O C S C N C C C C C C H)
CPD-1862 indolylmethyl-desulfoglucosinolate AROMATIC-RINGS NIL ((25 26 15 19 21) (8 11 21 25 2 18))
DISPLAY-COORDS-2D ((30849 -19619) (-28683 -12581) (14478 -29902) (35718 -21781) (19483 -29630) (24352 -17590) (10824 -33014) (-35854 -24893) (25435 -25571) (30171 -30576) (-28683 -29088) (31659 -24893) (11907 -23405) (-1219 -10688) (-7035 -24893) (6629 -12854) (-35854 -16643) (-14342 -29088) (18537 -13123) (-21512 -24893) (6629 -19211) (18537 -22054) (12449 -9605) (-21512 -16643) (-7035 -16643)) ((8604 -5472) (-8000 -3509) (4038 -8340) (9962 -6075) (5434 -8264) (6792 -4906) (3019 -9208) (-10000 -6943) (7094 -7132) (8415 -8528) (-8000 -8113) (8830 -6943) (3321 -6528) (-340 -2981) (-1962 -6943) (1849 -3585) (-4038 -10000) (-10000 -4642) (-4000 -8113) (5170 -3660) (-6000 -6943) (1849 -5358) (5170 -6151) (3472 -2679) (-6000 -4642) (-1962 -4642))
STRUCTURE-BONDS ((25 14 1) (25 24 1) (24 20 2) (23 19 1) (21 13 1) (20 18 1) (20 11 1) (18 15 1) (17 2 2) (16 23 2) (16 21 1) (15 25 2) (14 16 1) (13 22 1) (12 4 1) (12 9 1) (11 8 2) (9 10 1) (9 5 1) (8 17 1) (6 1 1) (6 22 1) (6 12 1) (5 3 1) (5 13 1) (3 7 1) (2 24 1)) ((26 14 1) (26 25 :AROMATIC) (25 21 :AROMATIC) (24 20 1) (22 13 1) (21 19 :AROMATIC) (21 11 :AROMATIC) (19 15 :AROMATIC) (18 2 :AROMATIC) (17 19 1) (16 24 2) (16 22 1) (15 26 :AROMATIC) (14 16 1) (13 23 1) (12 4 1) (12 9 1) (11 8 :AROMATIC) (9 10 1) (9 5 1) (8 18 :AROMATIC) (6 1 1) (6 23 1) (6 12 1) (5 3 1) (5 13 1) (3 7 1) (2 25 :AROMATIC))
STRUCTURE-ATOMS (O C C O C C O C C O C C C C C C C N O C S O N C C) (O C C O C C O C C O C C C C C C H C N O C S O N C C)
INDOLE-3-ACETALDOXIME indole-3-acetaldoxime AROMATIC-RINGS NIL ((4 14 5 3 2) (12 1 2 4 13 11))
DISPLAY-COORDS-2D ((-21322 22179) (-14036 18000) (-6964 22179) (-14036 9750) (321 18000) (28286 2464) (6214 3964) (14036 5893) (19822 428) (-28393 9750) (-28393 18000) (-21322 5572) (321 9750)) ((-75094 78113) (-49434 63396) (-24528 78113) (-49434 34340) (1132 63396) (-24906 100000) (99623 8679) (21887 13962) (49434 20755) (69811 1509) (-100000 34340) (-100000 63396) (-75094 19623) (1132 34340))
STRUCTURE-BONDS ((13 4 1) (13 7 1) (12 4 1) (11 10 1) (10 12 2) (9 6 1) (8 9 2) (7 8 1) (5 13 2) (4 2 2) (3 5 1) (2 1 1) (2 3 1) (1 11 2)) ((14 4 :AROMATIC) (14 8 1) (13 4 :AROMATIC) (12 11 :AROMATIC) (11 13 :AROMATIC) (10 7 1) (9 10 2) (8 9 1) (6 3 1) (5 14 :AROMATIC) (4 2 :AROMATIC) (3 5 :AROMATIC) (2 1 :AROMATIC) (2 3 :AROMATIC) (1 12 :AROMATIC))
STRUCTURE-ATOMS (C C N C C O C C N C C C C) (C C N C C H O C C N C C C C)
PHENYLACETOTHIOHYDROXIMATE phenylacetothiohydroximate AROMATIC-RINGS NIL (11 8 10 1 7 6)
ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-19709 -14963) (8174 -14633) (19643 -5207) (8174 -6394) (13974 -527) (-4812 -14963) (-12326 -19709) (-12326 -2241) (527 -3296) (-19709 -6789) (-4812 -6789)) ((-100000 -75920) (41472 -74247) (99666 -26421) (41472 -32441) (70903 -2676) (-24415 -75920) (-62542 -100000) (-62542 -11371) (2676 -16722) (-100000 -34448) (-24415 -34448))
STRUCTURE-BONDS ((11 9 1) (11 6 2) (10 8 2) (9 4 1) (8 11 1) (7 1 2) (6 7 1) (5 4 2) (5 3 1) (2 4 1) (1 10 1)) ((11 9 1) (11 6 :AROMATIC) (10 8 :AROMATIC) (9 4 1) (8 11 :AROMATIC) (7 1 :AROMATIC) (6 7 :AROMATIC) (5 4 2) (5 3 1) (2 4 1) (1 10 :AROMATIC))
3-METHYLTHIOPROPANALDOXIME 4-methylthiobutanaldoxime DISPLAY-COORDS-2D ((1776 -1933) (2380 -1933) (-2392 -1982) (-326 -2380) (-1764 -2392) (-1051 -1982) (350 -1969) (1087 -2356)) ((7424 -8081) (9949 -8081) (-10000 -8283) (-1364 -9949) (-7374 -10000) (-4394 -8283) (1465 -8232) (4545 -9848))
3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE 3-methylthiopropyl-desulfoglucosinolate DISPLAY-COORDS-2D ((31444 -22316) (-36661 -13040) (24490 -20288) (13909 -33329) (11739 -11739) (36514 -24779) (30575 -34055) (11156 -26374) (25648 -28838) (-12029 -17099) (-20288 -13040) (-29127 -17099) (-2753 -13040) (32170 -27965) (18257 -25212) (5653 -15214) (5653 -22026) (19273 -33039) (18836 -11739) (10144 -36661)) ((8577 -6087) (-10000 -3557) (6680 -5534) (3794 -9091) (3202 -3202) (9960 -6759) (8340 -9289) (3043 -7194) (6996 -7866) (-3281 -4664) (-5534 -3557) (-7945 -4664) (-751 -3557) (8775 -7628) (4980 -6877) (1542 -4150) (1542 -6008) (5257 -9012) (5138 -3202) (2767 -10000))
3-METHYLTHIOPROPYLHYDROXAMIC-ACID 4-methylthiobutylhydroximate DISPLAY-COORDS-2D ((1771 -1337) (2373 -1337) (-2386 -1386) (-325 -1783) (-1759 -1795) (-1048 -1386) (350 -1374) (1084 -1759) (1711 -2386)) ((7424 -5606) (9949 -5606) (-10000 -5808) (-1364 -7475) (-7374 -7525) (-4394 -5808) (1465 -5758) (4545 -7374) (7172 -10000))
CPD-6141 N-methyl-β-alanine ATOM-CHARGES ((6 1) (5 -1)) NIL
CPD-6142 N,N-dimethyl-β-alanine ATOM-CHARGES ((6 1) (5 -1)) NIL
ARG L-arginine ATOM-CHARGES ((12 1) (8 -1) (6 1)) NIL
DISPLAY-COORDS-2D ((-6008 -1408) (1064 2816) (-13252 2610) (8273 -1202) (-19982 -1785) (-12978 10849) (15381 2987) (-27191 2231) (-20257 -10059) (22592 -996) (29663 3193) (22694 -9269)) ((-6008 -1408) (1064 2816) (-13253 2610) (8274 -1202) (-19983 -1785) (-12979 10850) (15382 2987) (-27193 2231) (-20258 -10060) (22593 -996) (29665 3193) (22695 -9270))
ASN L-asparagine ATOM-CHARGES ((6 -1) (4 1)) NIL
CYS L-cysteine ATOM-CHARGES ((3 -1) (1 1)) NIL
GLN L-glutamine ATOM-CHARGES ((6 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1410 1032) (1480 988) (1337 993) (1412 1115) (1553 1027) (1268 1040) (1338 911) (1623 984) (1695 1023) (1624 901)) ((1404 1028) (1474 984) (1331 989) (1406 1110) (1546 1023) (1263 1036) (1332 907) (1616 980) (1688 1019) (1617 897))
GLT L-glutamate ATOM-CHARGES ((9 -1) (6 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1405 1029) (1475 985) (1333 990) (1407 1111) (1548 1024) (1263 1037) (1334 908) (1618 981) (1690 1020) (1619 898)) ((1410 1032) (1480 988) (1337 993) (1412 1115) (1553 1027) (1267 1040) (1338 911) (1623 984) (1695 1023) (1624 901))
GLY glycine ATOM-CHARGES ((4 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((-3586 -2480) (10724 -2444) (-10759 1659) (-3586 -10759) (3551 1659)) ((-3333 -2305) (9967 -2272) (-10000 1542) (-3333 -10000) (3300 1542))
HIS L-histidine ATOM-CHARGES ((10 -1) (9 1)) NIL
DISPLAY-COORDS-2D ((1504 975) (1432 934) (1504 1051) (1634 975) (1359 975) (1569 1088) (1634 1051) (1288 934) (1359 1058) (1217 975) (1288 850)) ((1495 969) (1423 928) (1495 1044) (1624 969) (1351 969) (1559 1081) (1624 1044) (1280 928) (1351 1051) (1209 969) (1280 845))
ILE L-isoleucine ATOM-CHARGES ((7 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1322 1008) (1392 964) (1249 969) (1325 1090) (1464 1003) (1389 882) (1181 1015) (1250 886) (1535 960)) ((1325 1010) (1395 966) (1252 971) (1328 1092) (1467 1005) (1392 884) (1184 1017) (1253 888) (1538 962))
L-ALPHA-ALANINE L-alanine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1271 1040) (1205 996) (1343 1000) (1274 1122) (1133 1036) (1201 912)) ((1269 1038) (1203 994) (1341 998) (1272 1120) (1131 1034) (1199 911))
LEU L-leucine ATOM-CHARGES ((6 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1475 1142) (1544 1099) (1402 1103) (1477 1224) (1616 1138) (1333 1149) (1404 1021) (1686 1094) (1619 1219)) ((1478 1144) (1547 1101) (1405 1105) (1480 1227) (1620 1140) (1336 1152) (1407 1023) (1690 1096) (1623 1222))
LYS L-lysine ATOM-CHARGES ((10 1) (6 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1404 1146) (1476 1106) (1336 1102) (1407 1229) (1548 1148) (1265 1142) (1334 1019) (1620 1108) (1691 1150) (1763 1110)) ((1402 1144) (1474 1104) (1334 1100) (1405 1227) (1545 1146) (1263 1140) (1332 1017) (1617 1106) (1688 1148) (1760 1108))
MET L-methionine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1546 1146) (1613 1102) (1473 1106) (1543 1229) (1686 1142) (1612 1019) (1401 1148) (1328 1108) (1258 1150)) ((1441 1142) (1374 1098) (1513 1102) (1444 1225) (1301 1138) (1375 1015) (1584 1144) (1657 1104) (1727 1146))
STRUCTURE-BONDS ((1 2 1) (1 3 1) (1 4 1 :UP) (2 5 1) (2 6 2) (3 7 1) (7 8 1) (8 9 1)) ((1 2 1) (1 3 1) (4 1 1 :DOWN) (2 5 1) (2 6 2) (3 7 1) (7 8 1) (8 9 1))
PHE L-phenylalanine ATOM-CHARGES ((12 1) (10 -1)) NIL
DISPLAY-COORDS-2D ((1523 1136) (1523 1220) (1596 1261) (1667 1220) (1667 1136) (1596 1095) (1452 1095) (1382 1135) (1310 1095) (1241 1135) (1310 1011) (1382 1220)) ((1514 1129) (1514 1212) (1586 1253) (1657 1212) (1657 1129) (1586 1088) (1443 1088) (1373 1128) (1302 1088) (1233 1128) (1302 1005) (1373 1212))
PRO L-proline ATOM-CHARGES ((7 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((-23866 1125) (-30541 -3724) (-27992 -11570) (-19741 -11570) (-17192 -3724) (-9223 -1589) (-3390 -7423) (-7088 6380)) ((1605 1169) (1529 1126) (1738 1169) (1605 1246) (1452 1169) (1529 1038) (1738 1246) (1671 1285))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (1 5 1) (5 6 1 :UP) (6 7 1) (6 8 2)) ((1 2 1) (1 3 1) (4 1 1 :DOWN) (2 5 1) (2 6 2) (3 7 1) (4 8 1) (7 8 1))
STRUCTURE-ATOMS (N C C C C C O O) (C C C N O O C C)
SER L-serine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((1399 1039) (1329 995) (1470 998) (1401 1122) (1257 1035) (1331 912) (1543 1041)) ((1390 1033) (1321 989) (1461 992) (1392 1115) (1249 1029) (1323 906) (1533 1035))
THR L-threonine ATOM-CHARGES ((7 1) (1 -1)) NIL
DISPLAY-COORDS-2D ((1325 1074) (1397 1034) (1469 1074) (1539 1034) (1611 1074) (1397 951) (1469 1157) (1539 951)) ((1331 1079) (1403 1038) (1475 1079) (1546 1038) (1618 1079) (1403 955) (1475 1162) (1546 955))
TRP L-tryptophan AROMATIC-RINGS NIL ((9 12 13 14 16) (8 6 5 7 13 14))
ATOM-CHARGES ((3 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((4093 -3306) (2629 -4061) (1894 -2818) (0 -1692) (0 -892) (696 -2128) (696 -449) (2648 -944) (3377 -2043) (2629 -3215) (2648 -1653) (1451 -1653) (1451 -944) (3377 -2857) (2050 -514)) ((2056 0) (4093 -3306) (2629 -4061) (1894 -2818) (0 -1692) (0 -892) (696 -2128) (696 -449) (2648 -944) (3377 -2043) (2629 -3215) (2648 -1653) (1451 -1653) (1451 -944) (3377 -2857) (2050 -514))
STRUCTURE-BONDS ((14 1 1 :UP) (2 10 2) (3 10 1) (4 5 2) (6 4 1) (5 7 1) (12 6 2) (7 13 2) (11 8 2) (8 15 1) (9 11 1) (14 9 1) (10 14 1) (12 11 1) (13 12 1) (15 13 1)) ((1 16 1) (15 2 1 :UP) (3 11 2) (4 11 1) (5 6 :AROMATIC) (7 5 :AROMATIC) (6 8 :AROMATIC) (13 7 :AROMATIC) (8 14 :AROMATIC) (12 9 :AROMATIC) (9 16 :AROMATIC) (10 12 1) (15 10 1) (11 15 1) (13 12 :AROMATIC) (14 13 :AROMATIC) (16 14 :AROMATIC))
STRUCTURE-ATOMS (N O O C C C C C C C C C C C N) (H N O O C C C C C C C C C C C N)
TYR L-tyrosine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((-10302 -1530) (-18090 -4318) (-4046 -6936) (-10302 6597) (-24755 442) (-18259 -11765) (3060 -2789) (3060 5440) (10201 -6936) (10201 9555) (17376 -2789) (17376 5440) (24450 9521)) ((-10302 -1530) (-18090 -4318) (-4046 -6936) (-10302 6597) (-24754 442) (-18259 -11765) (3060 -2789) (3060 5440) (10201 -6936) (10201 9555) (17376 -2789) (17376 5440) (24449 9521))
VAL L-valine ATOM-CHARGES ((8 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((-714 -1587) (772 -799) (-721 -817) (0 371) (0 -510) (-1493 -417) (769 -1639) (1558 -453)) ((-668 -1485) (723 -748) (-675 -765) (0 347) (0 -477) (-1397 -390) (720 -1534) (1458 -424))
ADENOSYL-HOMO-CYS S-adenosyl-L-homocysteine AROMATIC-RINGS NIL (17 11 16 22 23 24)
ATOM-CHARGES ((4 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((4720 0) (1451 4964) (718 2933) (0 4155) (4858 5407) (5942 5407) (3941 2154) (6920 1710) (2841 4140) (2138 3758) (4506 3727) (3941 1268) (4766 2627) (6278 871) (5377 3712) (3544 3727) (718 3758) (4720 825) (5468 1237) (5468 2123) (1451 4140) (6293 2551) (4506 4216) (4858 4919) (5942 4919) (6293 4216)) ((7598 7958) (8190 7469) (10019 7469) (10611 7958) (7958 0) (2447 8370) (1210 4945) (0 7006) (8190 9117) (10019 9117) (6645 3632) (11667 2884) (4790 6980) (3605 6336) (7598 6284) (6645 2138) (8035 4430) (10585 1468) (9066 6258) (5975 6284) (1210 6336) (7958 1391) (9220 2086) (9220 3580) (2447 6980) (10611 4301) (7598 7108) (8190 8293) (10019 8293) (10611 7108))
STRUCTURE-BONDS ((25 26 1) (24 25 1) (23 24 1) (26 22 1 :UP) (20 22 1) (20 19 2) (19 18 1) (17 21 1) (15 26 1) (15 23 1) (14 19 1) (13 20 1) (18 12 2) (23 11 1 :UP) (11 16 1) (10 21 1) (9 16 1) (9 10 1) (8 22 1) (8 14 2) (7 13 2) (12 7 1) (25 6 1 :DOWN) (24 5 1 :DOWN) (4 17 1) (3 17 2) (21 2 1 :DOWN) (1 18 1)) ((29 30 1) (28 29 1) (27 28 1) (30 26 1 :UP) (24 26 1) (24 23 :AROMATIC) (23 22 :AROMATIC) (21 25 1) (19 30 1) (19 27 1) (18 23 1) (17 24 :AROMATIC) (22 16 :AROMATIC) (27 15 1 :UP) (15 20 1) (14 25 1) (13 20 1) (13 14 1) (12 26 1) (12 18 2) (11 17 :AROMATIC) (16 11 :AROMATIC) (29 10 1 :DOWN) (28 9 1 :DOWN) (8 21 1) (7 21 2) (25 6 1 :DOWN) (5 22 1) (4 30 1) (3 29 1) (2 28 1) (1 27 1))
STRUCTURE-ATOMS (N N O O O O C C C C C N N N O S C C C C C N C C C C) (H H H H N N O O O O C C C C C N N N O S C C C C C N C C C C)
CPD-68 1-aminocyclopropane-1-carboxylate ATOM-CHARGES ((7 1) (5 -1)) NIL
DISPLAY-COORDS-2D ((2903 10356) (11153 10356) (7006 3151) (11206 769) (15360 3230) (11228 -4060) (3280 529)) ((4509 16086) (17324 16086) (10882 4894) (17407 1195) (23859 5017) (17441 -6306) (5095 822))
CPD-9699 hypoglycin A ATOM-CHARGES ((10 1) (9 -1)) NIL
DISPLAY-COORDS-2D ((2382 -17136) (2382 -8888) (6507 -1743) (-1743 -1743) (-8888 2382) (-16033 -1743) (-23176 2382) (-23176 10632) (-30320 -1743) (-16033 -9993)) ((2382 -17137) (2382 -8888) (6507 -1743) (-1743 -1743) (-8888 2382) (-16033 -1743) (-23177 2382) (-23177 10632) (-30321 -1743) (-16033 -9993))
HOMO-CYS L-homocysteine ATOM-CHARGES ((8 -1) (5 1)) NIL
STRUCTURE-BONDS ((3 5 1 :DOWN) (4 8 1) (4 7 2) (3 4 1) (2 3 1) (1 2 1) (6 1 1)) ((5 3 1 :DOWN) (4 8 1) (4 7 2) (3 4 1) (2 3 1) (1 2 1) (6 1 1))
HOMO-SER L-homoserine DISPLAY-COORDS-2D ((-5248 1093) (1897 5218) (9042 1093) (16186 5218) (23331 1093) (30476 5218) (23331 -7157) (16186 13468)) ((9700 7000) (20800 11400) (0 14500) (7900 -5000) (7500 24200) (-7500 4700) (-27100 -3100) (-19600 6700) (-9700 22000))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (5 7 2) (4 8 1)) ((2 1 2) (3 1 1) (4 1 1) (3 5 1) (6 3 1) (7 8 1) (8 6 1) (3 9 1))
STRUCTURE-ATOMS (O C C C C O O N) (C O C O N C O C H)
HOMOMETHIONINE homomethionine ATOM-CHARGES ((10 1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-209390 -47970) (-2240 -87430) (-145720 -89220) (138540 -168140) (-74880 -47970) (67700 -208490) (208490 -209390) (65910 -46180) (138540 -85640) (208490 -43490)) ((-100000 -22912) (-1071 -41756) (-69593 -42612) (66167 -80300) (-35760 -22912) (32334 -99572) (99572 -100000) (31478 -22056) (66167 -40899) (99572 -20771))
L-ASPARTATE-SEMIALDEHYDE L-aspartate-semialdehyde ATOM-CHARGES ((4 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((2117 0) (717 0) (2846 -2106) (3529 -816) (1412 -1232) (717 -828) (2846 -1279) (2117 -828)) ((0 -2107) (3587 0) (1215 0) (4822 -3568) (5979 -1382) (2392 -2088) (1215 -1402) (4822 -2166) (3587 -1402))
STRUCTURE-BONDS ((7 8 1) (5 8 1) (5 6 1) (4 7 1) (3 7 2) (2 6 2) (8 1 1 :UP)) ((8 9 1) (6 9 1) (6 7 1) (5 8 1) (4 8 2) (3 7 2) (9 2 1 :UP) (1 7 1))
STRUCTURE-ATOMS (N O O O C C C C) (H N O O O C C C C)
L-BETA-ASPARTYL-P L-aspartyl-4-phosphate ATOM-CHARGES ((12 -1) (11 1) (8 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-320 -527) (1889 -2570) (2562 -1349) (-1773 -1723) (1133 -1325) (411 -1723) (-1050 -1723) (-2570 -1723) (-1773 -926) (-320 -1325) (1133 -527) (-1773 -2520) (1889 -1773)) ((-1244 -2052) (7351 -10000) (9968 -5250) (-6898 -6704) (4410 -5154) (1599 -6704) (-4087 -6704) (-10000 -6704) (-6898 -3603) (-1244 -5154) (4410 -2052) (-6898 -9806) (7351 -6898))
L-DIHYDROXY-PHENYLALANINE L-dopa AROMATIC-RINGS NIL (4 5 2 3 8 1)
ATOM-CHARGES ((14 -1) (11 1)) NIL
STRUCTURE-BONDS ((12 14 1) (12 13 2) (10 11 1 :UP) (10 12 1) (9 10 1) (8 9 1) (5 7 1) (4 6 1) (8 3 1) (3 2 2) (2 5 1) (5 4 2) (1 8 2) (4 1 1)) ((12 14 1) (12 13 2) (10 11 1 :UP) (10 12 1) (9 10 1) (8 9 1) (5 7 1) (4 6 1) (8 3 :AROMATIC) (3 2 :AROMATIC) (2 5 :AROMATIC) (5 4 :AROMATIC) (1 8 :AROMATIC) (4 1 :AROMATIC))
L-GAMMA-GLUTAMYLCYSTEINE L-γ-glutamylcysteine ATOM-CHARGES ((12 -1) (9 1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-1788 -2401) (349 -1185) (-3226 -2412) (1756 -2010) (2507 -1407) (-2507 -2010) (1756 -1047) (-1058 -2010) (-1788 -3226) (-2507 -1185) (1069 -2401) (2274 -413) (-370 -2401) (349 -2010) (2486 -2401) (3216 -2010)) ((-5541 -7443) (1082 -3672) (-10000 -7475) (5443 -6230) (7770 -4361) (-7770 -6230) (5443 -3246) (-3279 -6230) (-5541 -10000) (-7770 -3672) (3312 -7443) (7049 -1279) (-1148 -7443) (1082 -6230) (7705 -7443) (9967 -6230))
L-GLUTAMATE_GAMMA-SEMIALDEHYDE L-glutamate γ-semialdehyde ATOM-CHARGES ((9 -1) (7 1)) NIL
DISPLAY-COORDS-2D ((3701 -5419) (10867 -9506) (-10631 -5419) (17975 -5419) (17975 3109) (-10631 3109) (-3464 -18034) (-3464 -9506) (-18034 -9684)) ((2052 -3005) (6026 -5271) (-5895 -3005) (9967 -3005) (9967 1724) (-5895 1724) (-1921 -10000) (-1921 -5271) (-10000 -5370))
L-ORNITHINE L-ornithine ATOM-CHARGES ((4 -1) (2 1) (1 1)) NIL
DISPLAY-COORDS-2D ((4271 -1225) (1417 -2040) (708 0) (0 -1225) (3563 -814) (2847 -1225) (2132 -814) (708 -814) (1417 -1225)) ((7292 -2092) (2419 -3482) (1209 0) (0 -2092) (6082 -1390) (4861 -2092) (3640 -1390) (1209 -1390) (2419 -2092))
O-PHOSPHO-L-HOMOSERINE O-phospho-L-homoserine ATOM-CHARGES ((8 -1) (7 1) (2 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((2900 34480) (-166610 -200130) (2900 116980) (-69290 116980) (-84760 -117630) (-166610 -117630) (-84110 -33840) (85400 116980) (2900 199480) (-163390 116980) (-200130 37710) (-166610 -33840)) ((1449 17230) (-83253 -100000) (1449 58454) (-34622 58454) (-42351 -58776) (-83253 -58776) (-42029 -16908) (42673 58454) (1449 99678) (-81643 58454) (-100000 18841) (-83253 -16908))
S-ADENOSYLMETHIONINE S-adenosyl-L-methionine AROMATIC-RINGS NIL (17 11 16 21 22 23)
ATOM-CHARGES ((27 -1) (22 1) (19 1)) ((27 1))
DISPLAY-COORDS-2D ((188550 -312230) (-3010 -486070) (228680 -369670) (82050 -519000) (104570 -314380) (197880 -438090) (125360 -448780) (80700 -384850) (3750 -393090) (256210 -496430) (-37500 -321640) (-104240 -370130) (-170990 -321640) (-145500 -243180) (-62990 -243180) (-229330 -379980) (-21740 -171730) (-186750 -171730) (-309020 -401330) (-380470 -360080) (-309020 -483830) (-309020 -648830) (-237570 -525080) (-237570 -607580) (-166120 -648830) (-166120 -731330) (-94680 -607580)) ((7838 7838) (10038 7838) (10733 7973) (6988 5656) (8455 0) (2374 4401) (1197 7895) (0 5772) (7838 9536) (10038 9536) (7355 3262) (11737 2702) (3494 6486) (4691 5811) (6178 7316) (7355 2066) (8552 4054) (10868 1409) (8977 6332) (1197 6486) (8455 1409) (9575 1969) (9575 3301) (2374 5811) (7162 7316) (10733 3938) (5850 6486) (7838 8687) (10038 8687) (10733 7123))
STRUCTURE-BONDS ((9 8 1) (8 7 2) (7 6 1) (5 8 1) (7 4 1) (6 3 2) (2 9 1) (4 2 2) (1 5 2) (3 1 1) (6 10 1) (11 9 1 :UP) (15 11 1) (12 11 1) (12 13 1) (13 14 1) (14 15 1) (13 16 1 :UP) (15 17 1 :DOWN) (14 18 1 :DOWN) (16 19 1) (19 20 1) (19 21 1) (21 23 1) (23 24 1) (22 24 1) (24 25 1) (25 26 2) (25 27 1)) ((29 30 1) (28 29 1) (30 26 1 :UP) (25 28 1) (23 26 1) (23 22 :AROMATIC) (22 21 :AROMATIC) (20 24 1) (19 30 1) (19 25 1) (18 22 1) (17 23 :AROMATIC) (21 16 :AROMATIC) (15 27 1) (25 15 1 :UP) (14 27 1) (13 24 1) (13 14 1) (12 26 1) (12 18 2) (11 17 :AROMATIC) (16 11 :AROMATIC) (29 10 1 :DOWN) (28 9 1 :DOWN) (8 20 1) (7 20 2) (24 6 1 :UP) (5 21 1) (4 27 1) (3 30 1) (2 29 1) (1 28 1))
STRUCTURE-ATOMS (C C N N N C C C N N C O C C C C O O S C C N C C C O O) (H H H C N N O O O O C C C C C N N N O C C C C C C N S C C C)
MESO-DIAMINOPIMELATE meso-diaminopimelate ATOM-CHARGES ((13 -1) (10 1) (9 1) (6 -1)) NIL
3-P-SERINE 3-phospho-L-serine ATOM-CHARGES ((11 1) (8 -1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-255320 -70220) (-183870 -111470) (-112450 -70220) (-41000 -111470) (30450 -70220) (101890 -111470) (-326770 -28970) (-296570 -141670) (-214070 1230) (30450 12280) (-41000 -193950)) ((4000 4923) (51385 52308) (4000 52308) (4000 99692) (-100000 52308) (-100000 -1846) (-52615 -1846) (-52615 -52615) (-100000 -52615) (-100000 -100000) (-50769 52308))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 7 1) (1 8 1) (1 9 2) (5 10 2) (4 11 1 :DOWN)) ((11 3 1) (10 9 1) (9 6 1) (8 9 2) (7 6 1) (6 5 1) (5 11 1) (4 3 2) (2 3 1) (1 3 1))
STRUCTURE-ATOMS (P O C C C O O O O O N) (O O P O C C N O C O O)
D-ALANINE D-alanine ATOM-CHARGES ((5 -1) (4 1)) NIL
DISPLAY-COORDS-2D ((3565 2091) (-3565 -2057) (10697 -2057) (3531 10285) (-10697 2091) (-3565 -10319)) ((3586 2103) (-3586 -2069) (10759 -2069) (3552 10345) (-10759 2103) (-3586 -10379))
B-ALANINE β-alanine ATOM-CHARGES ((6 1) (3 -1)) NIL
DISPLAY-COORDS-2D ((71400 -101800) (-71890 -101800) (143290 -141840) (-960 -143770) (71400 -19300) (-143770 -142810)) ((49664 -70805) (-50000 -70805) (99664 -98658) (-671 -100000) (49664 -13423) (-100000 -99329))
CARBAMYUL-L-ASPARTATE N-carbamoyl-L-aspartate ATOM-CHARGES ((6 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-10856 -9940) (17329 -2492) (17272 -17387) (13033 -9940) (-17387 -15497) (-16528 -3408) (-1116 13949) (4783 -1288) (-3352 -9940) (10914 13720) (4783 7706) (4783 -9940)) ((-6244 -5717) (9967 -1433) (9934 -10000) (7496 -5717) (-10000 -8913) (-9506 -1960) (-642 8023) (2751 -741) (-1928 -5717) (6277 7891) (2751 4432) (2751 -5717))
UDP-GALACTOSE UDP-D-galactose AROMATIC-RINGS NIL (23 14 15 35 24 34)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((973270 -527880) (830480 -279920) (596290 -169170) (431600 -169170) (0 -198710) (205290 -4640) (63180 -86920) (753640 0) (348750 -86930) (933080 -320) (596640 -334100) (431600 -334100) (1045830 -404180) (1045830 -320820) (63180 -251930) (696690 -170850) (679110 -251430) (205270 -251940) (841010 -193430) (348750 -251940) (514060 -251640) (973500 -445410) (902090 -320820) (205270 -86920) (133770 -128060) (801900 -67090) (277240 -128070) (884220 -67090) (133770 -210800) (775260 -145790) (277240 -210810) (908740 -144110) (902090 -404180) (973190 -278230) (596530 -251640) (431600 -251640)) ((1377040 -742160) (1615780 -876360) (1378730 -464710) (989930 -280860) (716520 -280860) (0 -329890) (340810 -7700) (104900 -144290) (1251160 0) (578980 -144310) (1549050 -530) (990500 -554660) (716520 -554660) (1736240 -671010) (1736240 -532600) (104900 -418240) (1156620 -283640) (1127430 -417400) (340790 -418260) (1396210 -321110) (578980 -418260) (853420 -417760) (1616170 -739460) (1497610 -532600) (340790 -144290) (222090 -212600) (1331270 -111380) (460260 -212610) (1467950 -111380) (222090 -349950) (1287060 -242040) (460260 -349970) (1508640 -239250) (1497610 -671010) (1615640 -461900) (990320 -417760) (716520 -417760))
STRUCTURE-BONDS ((32 34 1 :UP) (28 32 1) (27 31 1) (26 30 1) (26 28 1) (25 29 1) (24 27 1) (24 25 1) (23 34 1) (33 23 1) (22 33 1) (21 36 1) (21 35 1) (20 36 1) (31 20 1) (19 32 1) (19 30 1) (18 31 1) (18 29 1) (17 35 1) (30 16 1 :UP) (16 17 1) (29 15 1 :UP) (34 14 1) (13 22 1) (14 13 2) (12 36 1) (11 35 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (24 6 1 :UP) (5 15 1) (4 36 2) (3 35 2) (2 23 2) (1 22 2)) ((33 35 1 :UP) (29 33 1) (28 32 1) (27 31 1) (27 29 1) (26 30 1) (25 28 1) (25 26 1) (24 35 :AROMATIC) (34 24 :AROMATIC) (23 34 :AROMATIC) (22 37 1) (22 36 1) (21 37 1) (32 21 1 :DOWN) (20 33 1) (20 31 1) (19 32 1) (19 30 1) (18 36 1) (31 17 1 :UP) (17 18 1) (30 16 1 :UP) (35 15 :AROMATIC) (14 23 :AROMATIC) (15 14 :AROMATIC) (13 37 1) (12 36 1) (29 11 1 :DOWN) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :UP) (25 7 1 :UP) (6 16 1) (5 37 2) (4 36 2) (3 24 2) (2 23 2) (1 34 1))
STRUCTURE-ATOMS (O O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C C N N P P) (H O O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C C N N P P)
CPD-10277 lotaustralin DISPLAY-COORDS-2D ((-23398 -26010) (-13566 -25998) (-4560 -25803) (-13566 -34248) (6722 -25585) (-13523 -14813) (-20650 -10660) (-27795 -14785) (-34939 -10660) (-34939 -2410) (-27795 1715) (-20650 -2410) (-42084 1715) (-42084 -14785) (-27795 9965) (-13507 1715) (-49229 -10660) (-6421 -38373)) ((-23399 -26011) (-13566 -25999) (-4560 -25804) (-13566 -34249) (6722 -25586) (-13523 -14813) (-20651 -10660) (-27796 -14785) (-34940 -10660) (-34940 -2410) (-27796 1715) (-20651 -2410) (-42085 1715) (-42085 -14785) (-27796 9965) (-13507 1715) (-49230 -10660) (-6421 -38374))
STRUCTURE-BONDS ((2 1 1 :UP) (2 3 1 :UP) (3 5 3) (2 4 1) (2 6 1) (6 7 1 :UP) (12 7 1) (8 7 1) (8 9 1) (9 10 1) (10 11 1) (11 12 1) (12 16 1 :DOWN) (11 15 1 :UP) (10 13 1 :DOWN) (9 14 1 :UP) (14 17 1) (4 18 1)) ((1 2 1 :DOWN) (2 3 1 :UP) (3 5 3) (2 4 1) (2 6 1) (6 7 1 :UP) (12 7 1) (8 7 1) (8 9 1) (9 10 1) (10 11 1) (11 12 1) (12 16 1 :DOWN) (11 15 1 :UP) (10 13 1 :DOWN) (9 14 1 :UP) (14 17 1) (4 18 1))
CPD-4614 trans-zeatin-O-glucoside AROMATIC-RINGS NIL (4 3 8 2 9 1)
STRUCTURE-BONDS ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (13 15 1) (14 27 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (6 5 1) (7 5 2) (7 4 1) (3 4 2) (3 6 1) (8 3 1) (2 8 2) (9 2 1) (1 9 2) (4 1 1)) ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (13 15 1) (14 27 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (6 5 1) (7 5 2) (7 4 1) (3 4 :AROMATIC) (3 6 1) (8 3 :AROMATIC) (2 8 :AROMATIC) (9 2 :AROMATIC) (1 9 :AROMATIC) (4 1 :AROMATIC))
CPD-4616 dihydrozeatin-9-N-glucoside AROMATIC-RINGS NIL (4 3 7 2 8 1)
STRUCTURE-BONDS ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (12 14 1) (13 15 1) (12 13 1) (11 12 1) (10 11 1) (9 10 1) (1 9 1) (27 5 1) (6 5 2) (6 4 1) (3 4 2) (3 27 1) (7 3 1) (2 7 2) (8 2 1) (1 8 2) (4 1 1)) ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (12 14 1) (13 15 1) (12 13 1) (11 12 1) (10 11 1) (9 10 1) (1 9 1) (27 5 1) (6 5 2) (6 4 1) (3 4 :AROMATIC) (3 27 1) (7 3 :AROMATIC) (2 7 :AROMATIC) (8 2 :AROMATIC) (1 8 :AROMATIC) (4 1 :AROMATIC))
CPD-4617 dihydrozeatin-O-glucoside AROMATIC-RINGS NIL (4 3 8 2 9 1)
STRUCTURE-BONDS ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (13 15 1) (14 27 1) (13 14 1) (12 13 1) (11 12 1) (10 11 1) (1 10 1) (6 5 1) (7 5 2) (7 4 1) (3 4 2) (3 6 1) (8 3 1) (2 8 2) (9 2 1) (1 9 2) (4 1 1)) ((22 23 1) (20 27 1 :DOWN) (21 20 1) (19 26 1 :DOWN) (19 20 1) (18 25 1 :UP) (18 19 1) (17 24 1 :DOWN) (17 18 1) (16 22 1 :UP) (16 17 1) (21 16 1) (13 15 1) (14 27 1) (13 14 1) (12 13 1) (11 12 1) (10 11 1) (1 10 1) (6 5 1) (7 5 2) (7 4 1) (3 4 :AROMATIC) (3 6 1) (8 3 :AROMATIC) (2 8 :AROMATIC) (9 2 :AROMATIC) (1 9 :AROMATIC) (4 1 :AROMATIC))
CPD-4620 cis-zeatin-O-glucoside AROMATIC-RINGS NIL (4 3 7 2 8 1)
STRUCTURE-BONDS ((21 22 1) (19 26 1 :UP) (20 19 1) (18 25 1 :DOWN) (18 19 1) (17 24 1 :UP) (17 18 1) (16 23 1 :DOWN) (16 17 1) (15 21 1 :UP) (15 16 1) (20 15 1) (12 14 1) (13 26 1) (12 13 1) (11 12 2) (10 11 1) (9 10 1) (1 9 1) (6 5 2) (27 5 1) (27 4 1) (3 4 2) (3 6 1) (7 3 1) (2 7 2) (8 2 1) (1 8 2) (4 1 1)) ((21 22 1) (19 26 1 :DOWN) (20 19 1) (18 25 1 :DOWN) (18 19 1) (17 24 1 :UP) (17 18 1) (16 23 1 :DOWN) (16 17 1) (15 21 1 :UP) (15 16 1) (20 15 1) (12 14 1) (13 26 1) (12 13 1) (11 12 2) (10 11 1) (9 10 1) (1 9 1) (6 5 2) (27 5 1) (27 4 1) (3 4 :AROMATIC) (3 6 1) (7 3 :AROMATIC) (2 7 :AROMATIC) (8 2 :AROMATIC) (1 8 :AROMATIC) (4 1 :AROMATIC))
CPD-4621 dihydrozeatin-9-N-glucoside-O-glucoside AROMATIC-RINGS NIL (4 3 7 2 8 1)
DISPLAY-COORDS-2D ((-11060 -171050) (-83720 -48010) (59160 -46610) (59980 -129100) (186510 -86580) (138690 -153810) (-12690 -6060) (-82920 -130500) (-10240 -253550) (54580 -304570) (42790 -386230) (107610 -437260) (95840 -518910) (184230 -406640) (67540 186470) (139310 227160) (210430 185350) (209780 102850) (138010 62170) (66890 103970) (-3580 228280) (-2930 310780) (139960 309660) (282200 226040) (280900 61050) (137370 -20330) (348390 -458610) (403130 -520330) (377050 -598590) (296220 -615130) (241480 -553420) (267570 -475150) (374480 -380340) (455310 -363800) (483960 -503790) (431790 -660320) (270140 -693400) (160660 -569960)) ((-11060 -171050) (-83720 -48010) (59160 -46610) (59980 -129100) (186510 -86580) (138690 -153810) (-12690 -6060) (-82920 -130500) (-10240 -253550) (54580 -304570) (42790 -386230) (107610 -437260) (95840 -518910) (184230 -406640) (67540 186470) (139310 227160) (210430 185350) (209780 102850) (138010 62170) (66890 103970) (-3580 228280) (-2930 310780) (139960 309660) (282200 226040) (280900 61050) (137370 -20330) (348390 -458610) (403130 -520330) (377050 -598600) (296220 -615140) (241480 -553420) (267570 -475150) (374480 -380340) (455310 -363800) (483960 -503790) (431790 -660330) (270140 -693410) (160660 -569960))
STRUCTURE-BONDS ((33 34 1) (31 38 1 :DOWN) (32 31 1) (30 37 1 :DOWN) (30 31 1) (29 36 1 :UP) (29 30 1) (28 35 1 :DOWN) (28 29 1) (27 33 1 :UP) (27 28 1) (32 27 1) (21 22 1) (19 26 1 :DOWN) (20 19 1) (18 25 1 :DOWN) (18 19 1) (17 24 1 :UP) (17 18 1) (16 23 1 :DOWN) (16 17 1) (15 21 1 :UP) (15 16 1) (20 15 1) (12 14 1) (13 38 1) (12 13 1) (11 12 1) (10 11 1) (9 10 1) (1 9 1) (26 5 1) (6 5 2) (6 4 1) (3 4 2) (3 26 1) (7 3 1) (2 7 2) (8 2 1) (1 8 2) (4 1 1)) ((33 34 1) (31 38 1 :DOWN) (32 31 1) (30 37 1 :DOWN) (30 31 1) (29 36 1 :UP) (29 30 1) (28 35 1 :DOWN) (28 29 1) (27 33 1 :UP) (27 28 1) (32 27 1) (21 22 1) (19 26 1 :DOWN) (20 19 1) (18 25 1 :DOWN) (18 19 1) (17 24 1 :UP) (17 18 1) (16 23 1 :DOWN) (16 17 1) (15 21 1 :UP) (15 16 1) (20 15 1) (12 14 1) (13 38 1) (12 13 1) (11 12 1) (10 11 1) (9 10 1) (1 9 1) (26 5 1) (6 5 2) (6 4 1) (3 4 :AROMATIC) (3 26 1) (7 3 :AROMATIC) (2 7 :AROMATIC) (8 2 :AROMATIC) (1 8 :AROMATIC) (4 1 :AROMATIC))
CPD-6562 DIMBOA-Glc AROMATIC-RINGS NIL (2 3 6 5 4 1)
ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((-29321 -31018) (-29342 -22768) (-22208 -18624) (-22165 -35124) (-15032 -30980) (-15053 -22730) (-764 -22693) (-743 -30943) (-7877 -35087) (-7919 -18587) (6370 -18550) (-7941 -10338) (-36455 -35161) (-36433 -43411) (6413 -35050) (13547 -30907) (19139 -39076) (29085 -33370) (37491 -36539) (31858 -27448) (22900 -32657) (10154 -37574) (31238 -41334) (44720 -32453) (38858 -29444) (46321 -24329)) ((-29322 -31019) (-29343 -22769) (-22209 -18625) (-22166 -35125) (-15032 -30981) (-15053 -22731) (-764 -22694) (-743 -30944) (-7877 -35088) (-7919 -18588) (6370 -18551) (-7941 -10338) (-36456 -35162) (-36434 -43412) (6413 -35051) (13547 -30908) (19140 -39077) (29086 -33371) (37492 -36540) (31859 -27449) (22901 -32658) (10154 -37575) (31239 -41335) (44721 -32454) (38859 -29445) (46322 -24330))
STRUCTURE-BONDS ((25 26 1) (20 25 1) (19 24 1) (18 23 1) (17 22 1) (20 19 1) (21 20 1) (18 19 1) (17 18 1) (16 21 1) (16 17 1) (15 16 1) (13 14 1) (1 13 1) (10 12 1) (8 15 1) (7 11 2) (7 8 1) (10 7 1) (9 8 1) (6 10 1) (5 6 2) (9 5 1) (4 5 1) (6 3 1) (3 2 2) (1 4 2) (2 1 1)) ((25 26 1) (20 25 1) (19 24 1) (18 23 1) (17 22 1) (20 19 1) (21 20 1) (18 19 1) (17 18 1) (16 21 1) (16 17 1) (15 16 1) (13 14 1) (1 13 1) (10 12 1) (8 15 1) (7 11 2) (7 8 1) (10 7 1) (9 8 1) (6 10 1) (5 6 :AROMATIC) (9 5 1) (4 5 :AROMATIC) (6 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
UDP-GLUCURONATE UDP-D-glucuronate AROMATIC-RINGS NIL (30 29 32 34 31 33)
ATOM-CHARGES ((16 -1) (14 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -16063) (-42457 -11938) (-42457 -3687) (-35313 438) (-28168 -3687) (-28168 -11938) (-9719 3327) (-13927 -3770) (-21023 438) (-18134 -10866) (-752 1982) (1188 -6037) (-6830 -7977) (3129 -14055) (-35313 -24313) (-28168 -28438) (-35313 8688) (-49602 438) (-49602 -16063) (9207 -4096) (23093 -9126) (27146 -1941) (35233 -3576) (36176 -11771) (14897 -10070) (28674 -15202) (41308 2005) (23716 5562) (48082 -29312) (41829 -23931) (51149 -13099) (55869 -26587) (43362 -15825) (57402 -18481) (52682 -4993) (62123 -31968) (-42458 -28438)) ((-35313 -16063) (-42457 -11938) (-42457 -3687) (-35313 438) (-28168 -3687) (-28168 -11938) (-9719 3327) (-13927 -3770) (-21023 438) (-18134 -10866) (-752 1982) (1188 -6037) (-6830 -7977) (3129 -14055) (-35313 -24313) (-28168 -28438) (-35313 8688) (-49602 438) (-49602 -16063) (9207 -4096) (23093 -9126) (27146 -1941) (35233 -3576) (36176 -11771) (14897 -10070) (28674 -15202) (41308 2005) (23716 5562) (48082 -29312) (41829 -23931) (51149 -13099) (55869 -26587) (43362 -15825) (57402 -18481) (52682 -4993) (62123 -31968) (65189 -15755) (-42458 -28438))
STRUCTURE-BONDS ((15 37 2) (32 36 2) (31 35 2) (34 32 1) (31 34 1) (33 31 1) (30 33 1) (32 29 1) (29 30 2) (23 27 1 :DOWN) (22 28 1 :DOWN) (24 33 1 :UP) (21 25 1 :UP) (23 24 1) (22 23 1) (21 22 1) (26 24 1) (26 21 1) (20 25 1) (15 16 1) (12 14 1) (12 20 1) (12 13 1) (11 12 2) (8 10 2) (8 13 1) (8 9 1) (7 8 1) (5 9 1 :DOWN) (4 17 1 :DOWN) (2 19 1 :DOWN) (3 18 1 :UP) (1 15 1 :UP) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1)) ((15 38 2) (34 37 1) (32 36 2) (31 35 2) (34 32 :AROMATIC) (31 34 :AROMATIC) (33 31 :AROMATIC) (30 33 :AROMATIC) (32 29 :AROMATIC) (29 30 :AROMATIC) (23 27 1 :DOWN) (22 28 1 :DOWN) (24 33 1 :UP) (21 25 1 :UP) (23 24 1) (22 23 1) (21 22 1) (26 24 1) (26 21 1) (20 25 1) (15 16 1) (12 14 1) (12 20 1) (12 13 1) (11 12 2) (8 10 2) (8 13 1) (8 9 1) (7 8 1) (5 9 1 :DOWN) (4 17 1 :DOWN) (2 19 1 :DOWN) (3 18 1 :UP) (1 15 1 :UP) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C O O P O O O P O O C O O O O O C C C C C O O O C C C C N N O O O) (C C C C C O O P O O O P O O C O O O O O C C C C C O O O C C C C N N O O H O)
ADP-D-GLUCOSE ADP-D-glucose AROMATIC-RINGS NIL ((29 34 30 31 33) (30 35 32 36 37 31))
ATOM-CHARGES ((18 -1) (17 -1)) NIL
DISPLAY-COORDS-2D ((5204 -831) (3770 0) (2351 -833) (3774 -2480) (4492 -2069) (4492 -1240) (3774 -820) (3063 -1240) (3063 -2069) (2352 -2480) (1638 -2067) (5202 -2482) (7677 -2482) (6027 -2482) (6027 -3306) (7677 -3306) (7677 -1656) (6027 -1656) (6852 -2482) (8502 -2482) (9931 -2482) (9216 -2894) (10598 -2966) (10185 -1697) (11010 -1697) (9602 -1114) (11422 -982) (11264 -2482) (12671 -2446) (13015 -3734) (12192 -3690) (12939 -5161) (11979 -2894) (13312 -2965) (13389 -4470) (12115 -5117) (11741 -4381) (10916 -4381)) ((5205 -831) (3771 0) (2351 -833) (3774 -2480) (4493 -2069) (4493 -1240) (3774 -820) (3063 -1240) (3063 -2069) (2352 -2480) (1638 -2067) (5203 -2482) (7678 -2482) (6028 -2482) (6028 -3306) (7678 -3306) (7678 -1656) (6028 -1656) (6853 -2482) (8503 -2482) (9932 -2482) (9217 -2894) (10599 -2966) (10186 -1697) (11012 -1697) (9603 -1114) (11424 -982) (11266 -2482) (12673 -2446) (13017 -3735) (12194 -3691) (12941 -5162) (11981 -2894) (13314 -2965) (13391 -4471) (12117 -5118) (11743 -4382) (10918 -4382))
STRUCTURE-BONDS ((37 38 1) (31 30 2) (32 35 2) (31 37 1) (36 32 1) (37 36 2) (35 30 1) (34 29 2) (30 34 1) (29 33 1) (33 31 1) (28 33 1 :UP) (25 27 1 :DOWN) (24 26 1 :DOWN) (21 22 1 :UP) (25 28 1) (24 25 1) (23 28 1) (21 24 1) (23 21 1) (20 22 1) (14 18 1) (13 17 1) (13 16 2) (14 15 2) (13 20 1) (19 13 1) (14 19 1) (12 14 1) (10 11 1) (5 12 1 :DOWN) (6 1 1 :DOWN) (7 2 1 :UP) (8 3 1 :DOWN) (9 10 1 :UP) (4 5 1) (4 9 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1)) ((37 38 1) (31 30 :AROMATIC) (32 35 :AROMATIC) (31 37 :AROMATIC) (36 32 :AROMATIC) (37 36 :AROMATIC) (35 30 :AROMATIC) (34 29 :AROMATIC) (30 34 :AROMATIC) (29 33 :AROMATIC) (33 31 :AROMATIC) (28 33 1 :UP) (25 27 1 :DOWN) (24 26 1 :DOWN) (21 22 1 :UP) (25 28 1) (24 25 1) (23 28 1) (21 24 1) (23 21 1) (20 22 1) (14 18 1) (13 17 1) (13 16 2) (14 15 2) (13 20 1) (19 13 1) (14 19 1) (12 14 1) (10 11 1) (5 12 1 :DOWN) (6 1 1 :DOWN) (7 2 1 :UP) (8 3 1 :DOWN) (9 10 1 :UP) (4 5 1) (4 9 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1))
ADENOSINE_DIPHOSPHATE_RIBOSE ADP-ribose AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((25 -1) (3 -1)) NIL
STRUCTURE-BONDS ((31 34 1 :DOWN) (30 35 1 :DOWN) (32 36 1) (29 32 1 :UP) (30 31 1) (29 30 1) (33 29 1) (33 28 1) (31 28 1) (28 27 1 :DOWN) (27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((31 34 1 :DOWN) (30 35 1 :DOWN) (32 36 1) (29 32 1 :UP) (30 31 1) (29 30 1) (33 29 1) (33 28 1) (31 28 1) (28 27 1 :DOWN) (27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol AROMATIC-RINGS NIL (16 15 26 20 27 33)
ATOM-CHARGES ((14 -1) (13 -1) (12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((16010 -269040) (1189730 -210050) (967220 -13940) (130130 -434640) (362920 -237560) (527990 -237890) (1450 -89410) (132390 -76340) (686840 -36280) (862620 0) (212590 -353280) (47600 -353140) (361360 -72580) (528650 -72910) (1066550 -240630) (984560 -231520) (0 -171900) (209370 -200230) (667020 -214670) (1082330 -98610) (279660 -157050) (609640 -155400) (813890 -207840) (130020 -269640) (444640 -155350) (1115440 -174180) (1000330 -89510) (138120 -158640) (747830 -91850) (828620 -75170) (738720 -173850) (869450 -146860) (951450 -155960) (73330 -209700) (130100 -352140) (362140 -155070) (527140 -155390)) ((27170 -456550) (2018940 -356440) (1641340 -23660) (220820 -737570) (615860 -403140) (895990 -403690) (2460 -151730) (224660 -129540) (1165540 -61570) (1463840 0) (360750 -599500) (80780 -599260) (613220 -123160) (897100 -123720) (1809910 -408340) (1670770 -392890) (0 -291710) (355290 -339790) (1131920 -364290) (1836680 -167340) (474580 -266510) (1034540 -263710) (1381150 -352700) (220640 -457570) (754540 -263620) (1892870 -295570) (1697530 -151890) (234390 -269200) (1269040 -155860) (1406150 -127560) (1253590 -295010) (1475430 -249210) (1614580 -264660) (124440 -355860) (220770 -597570) (614540 -263150) (894540 -263700))
STRUCTURE-BONDS ((32 33 1 :UP) (30 32 1) (29 31 1) (29 30 1) (28 34 1) (33 27 1) (25 37 1) (25 36 1) (24 35 1) (34 24 1 :DOWN) (23 32 1) (23 31 1) (22 37 1) (21 36 1) (27 20 1) (20 26 2) (19 31 1 :UP) (19 22 1) (18 28 1) (18 21 1) (17 34 1) (16 33 1) (26 15 1) (15 16 2) (14 37 1) (13 36 1) (12 35 1) (11 35 1) (30 10 1 :DOWN) (29 9 1 :DOWN) (28 8 1 :UP) (7 17 1) (6 37 2) (5 36 2) (4 35 2) (3 27 2) (2 26 1) (34 1 1 :UP)) ((32 33 1 :UP) (30 32 1) (29 31 1) (29 30 1) (28 34 1) (33 27 :AROMATIC) (25 37 1) (25 36 1) (24 35 1) (34 24 1 :DOWN) (23 32 1) (23 31 1) (22 37 1) (21 36 1) (27 20 :AROMATIC) (20 26 :AROMATIC) (19 31 1 :UP) (19 22 1) (18 28 1) (18 21 1) (17 34 1) (16 33 :AROMATIC) (26 15 :AROMATIC) (15 16 :AROMATIC) (14 37 1) (13 36 1) (12 35 1) (11 35 1) (30 10 1 :DOWN) (29 9 1 :DOWN) (28 8 1 :UP) (7 17 1) (6 37 2) (5 36 2) (4 35 2) (3 27 2) (2 26 1) (34 1 1 :UP))
4-CYTIDINE-5-DIPHOSPHO-2-C 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol AROMATIC-RINGS NIL (14 13 23 18 24 30)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((1469 -34577) (115287 -16603) (90227 0) (34683 -28382) (51180 -28498) (0 -16297) (12917 -14529) (63340 -8257) (79714 -906) (12954 -34507) (34670 -11882) (51161 -11998) (104837 -19977) (96635 -20865) (0 -24547) (20529 -26155) (65272 -26101) (103299 -5771) (26459 -20420) (59454 -20253) (79460 -22252) (42954 -20196) (108169 -12430) (95097 -6659) (13002 -22778) (70497 -12360) (78024 -8981) (71385 -20562) (83563 -15095) (91765 -14206) (7175 -28619) (34704 -20132) (51204 -20248)) ((2493 -58676) (195638 -28175) (153113 0) (58856 -48164) (86851 -48361) (0 -27655) (21919 -24655) (107486 -14012) (135272 -1537) (21982 -58557) (58834 -20164) (86818 -20361) (177906 -33901) (163987 -35408) (0 -41655) (34837 -44385) (110764 -44293) (175296 -9793) (44901 -34653) (100891 -34368) (134842 -37761) (72892 -34272) (183560 -21094) (161377 -11300) (22064 -38654) (119632 -20974) (132404 -15240) (121139 -34893) (141804 -25615) (155723 -24108) (12176 -48565) (58892 -34164) (86891 -34361))
STRUCTURE-BONDS ((29 30 1 :UP) (27 29 1) (26 28 1) (26 27 1) (25 31 1) (30 24 1) (22 33 1) (22 32 1) (21 29 1) (21 28 1) (20 33 1) (19 32 1) (24 18 1) (18 23 2) (17 28 1 :UP) (17 20 1) (16 25 1) (16 19 1) (15 31 1) (14 30 1) (23 13 1) (13 14 2) (12 33 1) (11 32 1) (31 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (6 15 1) (5 33 2) (4 32 2) (3 24 2) (2 23 1) (31 1 1 :UP)) ((29 30 1 :UP) (27 29 1) (26 28 1) (26 27 1) (25 31 1) (30 24 :AROMATIC) (22 33 1) (22 32 1) (21 29 1) (21 28 1) (20 33 1) (19 32 1) (24 18 :AROMATIC) (18 23 :AROMATIC) (17 28 1 :UP) (17 20 1) (16 25 1) (16 19 1) (15 31 1) (14 30 :AROMATIC) (23 13 :AROMATIC) (13 14 :AROMATIC) (12 33 1) (11 32 1) (31 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (6 15 1) (5 33 2) (4 32 2) (3 24 2) (2 23 1) (31 1 1 :UP))
DTDP-DEOH-DEOXY-GLUCOSE dTDP-4-dehydro-6-deoxy-D-glucose AROMATIC-RINGS NIL (24 23 14 34 25 33)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((10756 -5659) (0 -2472) (0 -822) (9318 -6481) (7891 -4003) (5328 -3298) (3678 -3298) (7314 -1309) (1421 0) (2855 -823) (5326 -1650) (3678 -1650) (10044 -4411) (6768 -3021) (8629 -1975) (6152 -2472) (1420 -2473) (8213 -3244) (2855 -2473) (4503 -2474) (706 -1239) (10044 -5245) (9321 -5657) (8607 -4411) (706 -2061) (7801 -1975) (1420 -822) (2140 -1239) (7550 -2763) (8884 -2763) (2140 -2061) (8607 -5245) (9319 -3988) (5328 -2474) (3678 -2474)) ((13162 -9467) (17957 -9447) (0 -4127) (0 -1373) (15556 -10820) (13173 -6682) (8895 -5506) (6141 -5506) (12210 -2186) (2372 0) (4766 -1374) (8891 -2754) (6141 -2754) (16767 -7364) (11298 -5044) (14406 -3297) (10271 -4127) (2371 -4128) (13711 -5415) (4766 -4128) (7518 -4130) (1178 -2068) (16767 -8756) (15560 -9444) (14368 -7364) (1178 -3441) (13023 -3297) (2371 -1373) (3572 -2068) (12605 -4613) (14832 -4613) (3572 -3441) (14368 -8756) (15558 -6658) (8894 -4130) (6141 -4130))
STRUCTURE-BONDS ((30 33 1 :UP) (28 31 1) (27 28 1) (26 29 1) (24 33 1) (32 24 1) (23 32 1) (22 23 1) (21 27 1) (21 25 1) (20 35 1) (20 34 1) (19 35 1) (31 19 1 :DOWN) (18 30 1) (18 29 1) (17 31 1) (17 25 1) (16 34 1) (15 30 1) (15 26 1) (29 14 1 :UP) (14 16 1) (33 13 1) (13 22 2) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :UP) (26 8 1 :DOWN) (7 35 2) (6 34 2) (5 24 2) (4 23 2) (3 21 2) (25 2 1 :UP) (1 22 1)) ((31 34 1 :UP) (29 32 1) (28 29 1) (27 30 1) (25 34 :AROMATIC) (33 25 :AROMATIC) (24 33 :AROMATIC) (23 24 :AROMATIC) (22 28 1) (22 26 1) (21 36 1) (21 35 1) (20 36 1) (32 20 1 :DOWN) (19 31 1) (19 30 1) (18 32 1) (18 26 1) (17 35 1) (16 31 1) (16 27 1) (30 15 1 :UP) (15 17 1) (34 14 :AROMATIC) (14 23 :AROMATIC) (13 36 1) (12 35 1) (29 11 1 :DOWN) (28 10 1 :UP) (27 9 1 :DOWN) (8 36 2) (7 35 2) (6 25 2) (5 24 2) (4 22 2) (26 3 1 :UP) (2 23 1) (1 33 1))
STRUCTURE-ATOMS (C C O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P) (H C C O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P)
DTDP-RHAMNOSE dTDP-α-L-rhamnose AROMATIC-RINGS NIL (23 22 14 34 24 33)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((10766 -5663) (0 -2474) (9319 -6472) (7888 -3998) (5320 -3298) (3672 -3298) (7312 -1307) (0 -809) (1416 0) (2847 -809) (5320 -1649) (3672 -1649) (10050 -4403) (6768 -3018) (8634 -1976) (6161 -2474) (1416 -2474) (8215 -3236) (2847 -2474) (4497 -2474) (10050 -5243) (9319 -5647) (8604 -4403) (700 -2054) (7810 -1976) (700 -1229) (1416 -809) (2132 -1229) (7546 -2754) (8884 -2754) (2132 -2054) (8604 -5243) (9319 -3983) (5320 -2474) (3672 -2474)) ((13155 -9474) (17956 -9445) (0 -4126) (15543 -10795) (13156 -6669) (8874 -5501) (6124 -5501) (12196 -2180) (0 -1350) (2361 0) (4748 -1350) (8874 -2750) (6124 -2750) (16763 -7343) (11288 -5034) (14401 -3295) (10276 -4126) (2361 -4126) (13701 -5398) (4748 -4126) (7500 -4126) (16763 -8745) (15543 -9419) (14350 -7343) (1168 -3426) (13026 -3295) (1168 -2050) (2361 -1350) (3555 -2050) (12585 -4593) (14817 -4593) (3555 -3426) (14350 -8745) (15543 -6643) (8874 -4126) (6124 -4126))
STRUCTURE-BONDS ((30 33 1 :UP) (28 31 1) (27 28 1) (26 27 1) (25 29 1) (24 26 1) (23 33 1) (32 23 1) (22 32 1) (21 22 1) (20 35 1) (20 34 1) (19 35 1) (31 19 1 :DOWN) (18 30 1) (18 29 1) (17 31 1) (17 24 1) (16 34 1) (15 30 1) (15 25 1) (29 14 1 :UP) (14 16 1) (33 13 1) (13 21 2) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :UP) (25 7 1 :DOWN) (6 35 2) (5 34 2) (4 23 2) (3 22 2) (24 2 1 :DOWN) (1 21 1)) ((31 34 1 :UP) (29 32 1) (28 29 1) (27 28 1) (26 30 1) (25 27 1) (24 34 :AROMATIC) (33 24 :AROMATIC) (23 33 :AROMATIC) (22 23 :AROMATIC) (21 36 1) (21 35 1) (20 36 1) (32 20 1 :DOWN) (19 31 1) (19 30 1) (18 32 1) (18 25 1) (17 35 1) (16 31 1) (16 26 1) (30 15 1 :UP) (15 17 1) (34 14 :AROMATIC) (14 22 :AROMATIC) (13 36 1) (12 35 1) (29 11 1 :DOWN) (28 10 1 :DOWN) (27 9 1 :UP) (26 8 1 :DOWN) (7 36 2) (6 35 2) (5 24 2) (4 23 2) (25 3 1 :DOWN) (2 22 1) (1 33 1))
STRUCTURE-ATOMS (C C O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P) (H C C O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P)
GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE GDP-4-dehydro-6-deoxy-D-mannose AROMATIC-RINGS NIL ((16 14 37 27 26) (24 17 27 26 25 36))
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((2000 -2479900) (6054700 -4264700) (0 -833100) (7475800 -6732200) (5313300 -3305100) (3671300 -3305100) (1420900 0) (2854400 -831100) (7289500 -1325300) (9082100 -1324100) (5310800 -1664000) (3671300 -1664000) (9468500 -5082100) (6745800 -3029300) (8987500 -5756400) (7477900 -4252200) (6133800 -2482700) (1423300 -2479900) (8184300 -3250400) (2852500 -2481800) (4491800 -2484500) (712600 -1239900) (6767400 -4671600) (7477900 -5911600) (8197900 -5501300) (8197900 -4671600) (712600 -2069700) (1423300 -820600) (7525200 -2772600) (2143000 -1239900) (7774200 -1987600) (8599200 -1987600) (2143000 -2069700) (8852900 -2772600) (6767400 -5501300) (8985400 -4423800) (5312500 -2484500) (3671300 -2484500)) ((1003040 -984570) (330 -411750) (1005280 -708070) (0 -138320) (1241220 -1117760) (882180 -548750) (609550 -548750) (235910 0) (473920 -137990) (1210290 -220050) (1507920 -219840) (881770 -276270) (609550 -276270) (1572080 -843800) (1120020 -502960) (1492220 -955750) (1241580 -706000) (1018410 -412210) (236310 -411750) (1358860 -539670) (473610 -412060) (745790 -412510) (118310 -205870) (1123600 -775630) (1241580 -981520) (1361110 -913400) (1361110 -775630) (118310 -343630) (236310 -136240) (1249420 -460340) (355810 -205870) (1290760 -330000) (1427750 -330000) (355810 -343630) (1469870 -460340) (1123600 -913400) (1491870 -734490) (882040 -412510) (609550 -412510))
STRUCTURE-BONDS ((34 36 1 :UP) (32 34 1) (31 32 1) (30 33 1) (29 31 1) (28 30 1) (26 36 1) (25 26 2) (35 24 1) (24 25 1) (23 35 1) (22 28 1) (22 27 1) (21 38 1) (21 37 1) (20 38 1) (33 20 1 :DOWN) (19 34 1) (19 29 1) (18 33 1) (18 27 1) (17 37 1) (26 16 1) (16 23 2) (15 25 1) (29 14 1 :UP) (14 17 1) (36 13 1) (13 15 2) (12 38 1) (11 37 1) (32 10 1 :DOWN) (31 9 1 :DOWN) (30 8 1 :UP) (28 7 1 :UP) (6 38 2) (5 37 2) (4 24 2) (3 22 2) (2 23 1) (27 1 1 :UP)) ((35 37 1 :UP) (33 35 1) (32 33 1) (31 34 1) (30 32 1) (29 31 1) (27 37 :AROMATIC) (26 27 :AROMATIC) (36 25 :AROMATIC) (25 26 :AROMATIC) (24 36 :AROMATIC) (23 29 1) (23 28 1) (22 39 1) (22 38 1) (21 39 1) (34 21 1 :DOWN) (20 35 1) (20 30 1) (19 34 1) (19 28 1) (18 38 1) (27 17 :AROMATIC) (17 24 :AROMATIC) (16 26 :AROMATIC) (30 15 1 :UP) (15 18 1) (37 14 :AROMATIC) (14 16 :AROMATIC) (13 39 1) (12 38 1) (33 11 1 :DOWN) (32 10 1 :DOWN) (31 9 1 :UP) (29 8 1 :UP) (7 39 2) (6 38 2) (5 25 2) (4 23 2) (3 24 1) (28 2 1 :UP) (1 36 1))
STRUCTURE-ATOMS (C N O O O O O O O O O O C C N N O O O O O C C C C C C C C C C C C C N N P P) (H C N O O O O O O O O O O C C N N O O O O O C C C C C C C C C C C C C N N P P)
GDP-D-GLUCOSE GDP-α-D-glucose ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((7261 -4114) (8684 -6582) (6011 -3384) (4367 -3384) (0 -2061) (714 -825) (7989 -1402) (2143 0) (3572 -825) (9784 -1396) (6009 -1740) (4367 -1740) (10677 -4931) (714 -2475) (7443 -3108) (10196 -5606) (8686 -4102) (6831 -2559) (2143 -2475) (8885 -3329) (3550 -2559) (5189 -2561) (7975 -4520) (8686 -5761) (9406 -5351) (9406 -4520) (1428 -2061) (8225 -2851) (1428 -1238) (8474 -2064) (2143 -825) (2857 -1238) (9298 -2064) (2857 -2061) (9552 -2851) (7975 -5351) (10194 -4272) (6010 -2561) (4367 -2561)) ((7262 -5765) (7264 -4115) (8687 -6585) (6013 -3385) (4369 -3385) (0 -2062) (714 -825) (7992 -1402) (2144 0) (3573 -825) (9788 -1397) (6011 -1741) (4369 -1741) (10681 -4933) (714 -2476) (7446 -3109) (10200 -5608) (8689 -4103) (6834 -2560) (2144 -2476) (8888 -3330) (3551 -2560) (5191 -2562) (7978 -4522) (8689 -5763) (9410 -5353) (9410 -4522) (1429 -2062) (8228 -2852) (1429 -1238) (8477 -2065) (2144 -825) (2858 -1238) (9302 -2065) (2858 -2062) (9556 -2852) (7978 -5353) (10198 -4274) (6012 -2562) (4369 -2562))
STRUCTURE-BONDS ((35 37 1 :UP) (33 35 1) (32 34 1) (31 32 1) (30 33 1) (29 31 1) (28 30 1) (27 29 1) (26 37 1) (25 26 2) (36 24 1) (24 25 1) (23 36 1) (22 39 1) (22 38 1) (21 39 1) (21 34 1 :DOWN) (20 35 1) (20 28 1) (19 34 1) (19 27 1) (18 38 1) (26 17 1) (17 23 2) (16 25 1) (28 15 1 :UP) (15 18 1) (27 14 1 :UP) (37 13 1) (13 16 2) (12 39 1) (11 38 1) (33 10 1 :DOWN) (32 9 1 :DOWN) (31 8 1 :UP) (30 7 1 :DOWN) (29 6 1 :DOWN) (5 14 1) (4 39 2) (3 38 2) (2 24 2) (1 23 1)) ((36 38 1 :UP) (34 36 1) (33 35 1) (32 33 1) (31 34 1) (30 32 1) (29 31 1) (28 30 1) (27 38 1) (26 27 2) (37 25 1) (25 26 1) (24 37 1) (23 40 1) (23 39 1) (22 40 1) (22 35 1 :DOWN) (21 36 1) (21 29 1) (20 35 1) (20 28 1) (19 39 1) (27 18 1) (18 24 2) (17 26 1) (29 16 1 :UP) (16 19 1) (28 15 1 :UP) (38 14 1) (14 17 2) (13 40 1) (12 39 1) (34 11 1 :DOWN) (33 10 1 :DOWN) (32 9 1 :UP) (31 8 1 :DOWN) (30 7 1 :DOWN) (6 15 1) (5 40 2) (4 39 2) (3 25 2) (2 24 1) (1 37 1))
STRUCTURE-ATOMS (N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P) (H N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P)
GDP-L-GALACTOSE GDP-L-galactose AROMATIC-RINGS NIL ((26 17 14 38 27) (24 18 27 26 25 37))
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((6645600 -4037900) (8066500 -6505500) (5313100 -3304900) (3671100 -3304900) (2000 -3304800) (0 -833000) (7289200 -1325300) (1420800 0) (2854300 -831000) (9081700 -1324000) (5310600 -1663900) (3671100 -1663900) (10059200 -4855500) (2000 -2479800) (6745500 -3029200) (9578300 -5529800) (8068800 -4025500) (6133600 -2482700) (1423300 -2479800) (8184000 -3250200) (2852300 -2481700) (4491700 -2484500) (7358200 -4445000) (8068800 -5684900) (8788600 -5274700) (8788600 -4445000) (712500 -2069500) (7524800 -2772500) (712500 -1239900) (7773900 -1987400) (1423300 -820500) (2143000 -1239900) (8598900 -1987400) (2143000 -2069500) (8852500 -2772500) (7358200 -5274700) (9576300 -4197000) (5312200 -2484500) (3671100 -2484500)) ((6632000 -5703400) (6645600 -4037900) (8066500 -6505500) (5313100 -3304900) (3671100 -3304900) (2000 -3304800) (0 -833000) (7289200 -1325300) (1420800 0) (2854300 -831000) (9081700 -1324000) (5310600 -1663900) (3671100 -1663900) (10059200 -4855500) (2000 -2479800) (6745500 -3029200) (9578300 -5529800) (8068800 -4025500) (6133600 -2482700) (1423300 -2479800) (8184000 -3250200) (2852300 -2481700) (4491700 -2484500) (7358200 -4445000) (8068800 -5684900) (8788600 -5274700) (8788600 -4445000) (712500 -2069500) (7524800 -2772500) (712500 -1239900) (7773900 -1987400) (1423300 -820500) (2143000 -1239900) (8598900 -1987400) (2143000 -2069500) (8852500 -2772500) (7358200 -5274700) (9576300 -4197000) (5312200 -2484500) (3671100 -2484500))
STRUCTURE-BONDS ((1 23 1) (2 24 2) (3 38 2) (4 39 2) (5 14 1) (29 6 1 :DOWN) (30 7 1 :DOWN) (31 8 1 :DOWN) (32 9 1 :UP) (33 10 1 :DOWN) (11 38 1) (12 39 1) (13 16 2) (37 13 1) (27 14 1 :DOWN) (15 18 1) (28 15 1 :UP) (16 25 1) (17 23 2) (26 17 1) (18 38 1) (19 27 1) (19 34 1) (20 28 1) (20 35 1) (34 21 1 :DOWN) (21 39 1) (22 38 1) (22 39 1) (23 36 1) (24 25 1) (36 24 1) (25 26 2) (26 37 1) (27 29 1) (28 30 1) (29 31 1) (30 33 1) (31 32 1) (32 34 1) (33 35 1) (35 37 1 :UP)) ((1 37 1) (2 24 1) (3 25 2) (4 39 2) (5 40 2) (6 15 1) (30 7 1 :DOWN) (31 8 1 :DOWN) (32 9 1 :DOWN) (33 10 1 :UP) (34 11 1 :DOWN) (12 39 1) (13 40 1) (14 17 :AROMATIC) (38 14 :AROMATIC) (28 15 1 :DOWN) (16 19 1) (29 16 1 :UP) (17 26 :AROMATIC) (18 24 :AROMATIC) (27 18 :AROMATIC) (19 39 1) (20 28 1) (20 35 1) (21 29 1) (21 36 1) (35 22 1 :DOWN) (22 40 1) (23 39 1) (23 40 1) (24 37 :AROMATIC) (25 26 :AROMATIC) (37 25 :AROMATIC) (26 27 :AROMATIC) (27 38 :AROMATIC) (28 30 1) (29 31 1) (30 32 1) (31 34 1) (32 33 1) (33 35 1) (34 36 1) (36 38 1 :UP))
STRUCTURE-ATOMS (N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P) (H N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P)
GDP-MANNOSE GDP-α-D-mannose ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((7377 -4090) (8800 -6560) (6013 -3384) (4370 -3384) (0 -2062) (714 -825) (7992 -1402) (2143 0) (3573 -825) (9788 -1397) (6010 -1741) (4370 -1741) (10794 -4908) (714 -2476) (7447 -3108) (10313 -5583) (8803 -4078) (6834 -2560) (2143 -2476) (8887 -3330) (3550 -2560) (5191 -2562) (8090 -4497) (8803 -5739) (9523 -5328) (9523 -4497) (1429 -2062) (8228 -2850) (1429 -1238) (8477 -2065) (2143 -825) (2858 -1238) (9302 -2065) (2858 -2062) (9556 -2850) (8090 -5328) (10311 -4249) (6012 -2562) (4370 -2562)) ((7363 -5757) (7377 -4090) (8800 -6560) (6013 -3384) (4370 -3384) (0 -2062) (714 -825) (7992 -1402) (2143 0) (3573 -825) (9788 -1397) (6010 -1741) (4370 -1741) (10794 -4908) (714 -2476) (7447 -3108) (10313 -5583) (8803 -4078) (6834 -2560) (2143 -2476) (8887 -3330) (3550 -2560) (5191 -2562) (8090 -4497) (8803 -5739) (9523 -5328) (9523 -4497) (1429 -2062) (8228 -2850) (1429 -1238) (8477 -2065) (2143 -825) (2858 -1238) (9302 -2065) (2858 -2062) (9556 -2850) (8090 -5328) (10311 -4249) (6012 -2562) (4370 -2562))
STRUCTURE-BONDS ((1 23 1) (2 24 2) (3 38 2) (4 39 2) (5 14 1) (29 6 1 :DOWN) (30 7 1 :DOWN) (31 8 1 :UP) (32 9 1 :UP) (33 10 1 :DOWN) (11 38 1) (12 39 1) (13 16 2) (37 13 1) (27 14 1 :UP) (15 18 1) (28 15 1 :UP) (16 25 1) (17 23 2) (26 17 1) (18 38 1) (19 27 1) (19 34 1) (20 28 1) (20 35 1) (21 34 1 :DOWN) (21 39 1) (22 38 1) (22 39 1) (23 36 1) (24 25 1) (36 24 1) (25 26 2) (26 37 1) (27 29 1) (28 30 1) (29 31 1) (30 33 1) (31 32 1) (32 34 1) (33 35 1) (35 37 1 :UP)) ((1 37 1) (2 24 1) (3 25 2) (4 39 2) (5 40 2) (6 15 1) (30 7 1 :DOWN) (31 8 1 :DOWN) (32 9 1 :UP) (33 10 1 :UP) (34 11 1 :DOWN) (12 39 1) (13 40 1) (14 17 2) (38 14 1) (28 15 1 :UP) (16 19 1) (29 16 1 :UP) (17 26 1) (18 24 2) (27 18 1) (19 39 1) (20 28 1) (20 35 1) (21 29 1) (21 36 1) (22 35 1 :DOWN) (22 40 1) (23 39 1) (23 40 1) (24 37 1) (25 26 1) (37 25 1) (26 27 2) (27 38 1) (28 30 1) (29 31 1) (30 32 1) (31 34 1) (32 33 1) (33 35 1) (34 36 1) (36 38 1 :UP))
STRUCTURE-ATOMS (N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P) (H N O O O O O O O O O O O C C C N N O O O O O C C C C C C C C C C C C C N N P P)
GUANOSINE_DIPHOSPHATE_FUCOSE GDP-L-fucose AROMATIC-RINGS NIL ((16 10 8 23 17) (22 15 16 17 38 14))
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((602700 -435240) (744910 -682200) (531740 -330770) (367420 -330770) (729520 -132640) (531490 -166530) (367420 -166530) (944330 -517070) (675100 -303160) (896200 -584550) (613860 -248470) (819070 -325290) (449530 -248650) (674020 -475980) (745140 -600080) (817170 -559010) (817170 -475980) (753100 -277480) (778020 -198910) (860590 -198910) (885980 -277480) (674020 -559010) (896000 -451160) (531650 -248650) (367420 -248650) (909180 -132150) (285470 -248380) (216330 -198670) (73440 -198670) (73440 -116170) (144880 -74920) (216330 -116170) (1990 -239920) (144880 -239920) (1990 -74920) (144880 7580) (287780 -74920) (745140 -434000)) ((602700 -435240) (744910 -682200) (531740 -330770) (367420 -330770) (729520 -132640) (531490 -166530) (367420 -166530) (944330 -517070) (675100 -303160) (896200 -584550) (613860 -248470) (819070 -325290) (449530 -248650) (674020 -475980) (745140 -600080) (817170 -559010) (817170 -475980) (753100 -277480) (778020 -198910) (860590 -198910) (885980 -277480) (674020 -559010) (896000 -451160) (531650 -248650) (367420 -248650) (909180 -132150) (285470 -248380) (216330 -198670) (73440 -198670) (73440 -116170) (144880 -74920) (216330 -116170) (1990 -239920) (144880 -239920) (1990 -74920) (144880 7580) (287780 -74920) (745140 -434000) (602570 -600260))
STRUCTURE-BONDS ((32 37 1 :UP) (31 36 1 :DOWN) (30 35 1 :DOWN) (29 33 1 :DOWN) (31 32 1) (30 31 1) (29 30 1) (34 29 1) (34 28 1) (32 28 1) (28 27 1 :DOWN) (20 26 1 :DOWN) (1 14 1) (2 15 2) (3 24 2) (4 25 2) (19 5 1 :DOWN) (6 24 1) (7 25 1) (8 10 2) (23 8 1) (9 11 1) (18 9 1 :UP) (10 16 1) (14 38 2) (38 17 1) (11 24 1) (12 18 1) (12 21 1) (27 25 1) (13 24 1) (13 25 1) (22 14 1) (16 15 1) (15 22 1) (16 17 2) (17 23 1) (18 19 1) (19 20 1) (20 21 1) (21 23 1 :UP)) ((21 23 1 :UP) (20 21 1) (19 20 1) (18 19 1) (17 23 :AROMATIC) (16 17 :AROMATIC) (15 22 :AROMATIC) (16 15 :AROMATIC) (22 14 :AROMATIC) (13 25 1) (13 24 1) (27 25 1) (12 21 1) (12 18 1) (11 24 1) (38 17 :AROMATIC) (14 38 :AROMATIC) (10 16 :AROMATIC) (18 9 1 :UP) (9 11 1) (23 8 :AROMATIC) (8 10 :AROMATIC) (7 25 1) (6 24 1) (19 5 1 :DOWN) (4 25 2) (3 24 2) (2 15 2) (1 14 1) (20 26 1 :DOWN) (28 27 1 :DOWN) (32 28 1) (34 28 1) (34 29 1) (29 30 1) (30 31 1) (31 32 1) (29 33 1 :DOWN) (30 35 1 :DOWN) (31 36 1 :DOWN) (32 37 1 :UP) (22 39 1))
STRUCTURE-ATOMS (N O O O O O O C C N O O O C C C C C C C C N N P P O O C C C C C C O O O O N) (N O O O O O O C C N O O O C C C C C C C C N N P P O O C C C C C C O O O O N H)
UDP-GLUCOSE UDP-D-glucose AROMATIC-RINGS NIL (30 29 32 34 31 33)
ATOM-CHARGES ((14 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -16063) (-42457 -11938) (-42457 -3687) (-35313 438) (-28168 -3687) (-28168 -11938) (-9719 3327) (-13927 -3770) (-21023 438) (-18134 -10866) (-752 1982) (1188 -6037) (-6830 -7977) (3129 -14055) (-35313 -24313) (-28168 -28438) (-35313 8688) (-49602 438) (-49602 -16063) (9207 -4096) (23093 -9126) (27146 -1941) (35233 -3576) (36176 -11771) (14897 -10070) (28674 -15202) (41308 2005) (23716 5562) (48082 -29312) (41829 -23931) (51149 -13099) (55869 -26587) (43362 -15825) (57402 -18481) (52682 -4993) (62123 -31968)) ((-35313 -16063) (-42457 -11938) (-42457 -3687) (-35313 438) (-28168 -3687) (-28168 -11938) (-9719 3327) (-13927 -3770) (-21023 438) (-18134 -10866) (-752 1982) (1188 -6037) (-6830 -7977) (3129 -14055) (-35313 -24313) (-28168 -28438) (-35313 8688) (-49602 438) (-49602 -16063) (9207 -4096) (23093 -9126) (27146 -1941) (35233 -3576) (36176 -11771) (14897 -10070) (28674 -15202) (41308 2005) (23716 5562) (48082 -29312) (41829 -23931) (51149 -13099) (55869 -26587) (43362 -15825) (57402 -18481) (52682 -4993) (62123 -31968) (65189 -15755))
STRUCTURE-BONDS ((32 36 2) (31 35 2) (34 32 1) (31 34 1) (33 31 1) (30 33 1) (32 29 1) (29 30 2) (23 27 1 :DOWN) (22 28 1 :DOWN) (24 33 1 :UP) (21 25 1 :UP) (23 24 1) (22 23 1) (21 22 1) (26 24 1) (26 21 1) (20 25 1) (15 16 1) (12 14 1) (12 20 1) (12 13 1) (11 12 2) (8 10 2) (8 13 1) (8 9 1) (7 8 1) (5 9 1) (4 17 1 :DOWN) (2 19 1 :DOWN) (3 18 1 :UP) (1 15 1 :UP) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1)) ((34 37 1) (32 36 2) (31 35 2) (34 32 :AROMATIC) (31 34 :AROMATIC) (33 31 :AROMATIC) (30 33 :AROMATIC) (32 29 :AROMATIC) (29 30 :AROMATIC) (23 27 1 :DOWN) (22 28 1 :DOWN) (24 33 1 :UP) (21 25 1 :UP) (23 24 1) (22 23 1) (21 22 1) (26 24 1) (26 21 1) (20 25 1) (15 16 1) (12 14 1) (12 20 1) (12 13 1) (11 12 2) (8 10 2) (8 13 1) (8 9 1) (7 8 1) (5 9 1 :DOWN) (4 17 1 :DOWN) (2 19 1 :DOWN) (3 18 1 :UP) (1 15 1 :UP) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C O O P O O O P O O C O O O O O C C C C C O O O C C C C N N O O) (C C C C C O O P O O O P O O C O O O O O C C C C C O O O C C C C N N O O H)
CPD-663 UDP-4-dehydro-6-deoxy-D-glucose AROMATIC-RINGS NIL (23 14 15 34 24 33)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((0 -252040) (0 -86960) (910460 -528090) (767610 -280030) (533660 -334240) (368560 -334240) (142160 -4640) (690730 0) (285680 -86970) (870250 -320) (533320 -169250) (368560 -169250) (983040 -404350) (983040 -320940) (633770 -170920) (616180 -251530) (142150 -252050) (778150 -193500) (285680 -252050) (451060 -251740) (70620 -128570) (910690 -445600) (839250 -320940) (70620 -210880) (142150 -86960) (739010 -67120) (214140 -128580) (821370 -67120) (712370 -145850) (214140 -210890) (845890 -144170) (839250 -404350) (910370 -278340) (533550 -251740) (368560 -251740)) ((1271370 -741790) (0 -418020) (0 -144230) (1510040 -875870) (1273120 -464450) (885110 -554360) (611270 -554360) (235780 -7700) (1145620 0) (473810 -144250) (1443350 -530) (884540 -280710) (611270 -280710) (1630430 -670640) (1630430 -532300) (1051140 -283480) (1021970 -417170) (235760 -418040) (1290600 -320930) (473810 -418040) (748100 -417530) (117120 -213240) (1510430 -739050) (1391940 -532300) (117120 -349760) (235760 -144230) (1225690 -111320) (355160 -213260) (1362290 -111320) (1181500 -241900) (355160 -349780) (1402960 -239110) (1391940 -670640) (1509900 -461640) (884920 -417530) (611270 -417530))
STRUCTURE-BONDS ((31 33 1 :UP) (28 31 1) (27 30 1) (26 29 1) (26 28 1) (25 27 1) (23 33 1) (32 23 1) (22 32 1) (21 25 1) (21 24 1) (20 35 1) (20 34 1) (19 35 1) (30 19 1 :UP) (18 31 1) (18 29 1) (17 30 1) (17 24 1) (16 34 1) (29 15 1 :UP) (15 16 1) (33 14 1) (13 22 1) (14 13 2) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (6 35 2) (5 34 2) (4 23 2) (3 22 2) (2 21 2) (24 1 1 :UP)) ((32 34 1 :UP) (29 32 1) (28 31 1) (27 30 1) (27 29 1) (26 28 1) (24 34 :AROMATIC) (33 24 :AROMATIC) (23 33 :AROMATIC) (22 26 1) (22 25 1) (21 36 1) (21 35 1) (20 36 1) (31 20 1 :UP) (19 32 1) (19 30 1) (18 31 1) (18 25 1) (17 35 1) (30 16 1 :UP) (16 17 1) (34 15 :AROMATIC) (14 23 :AROMATIC) (15 14 :AROMATIC) (13 36 1) (12 35 1) (29 11 1 :DOWN) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :UP) (7 36 2) (6 35 2) (5 24 2) (4 23 2) (3 22 2) (25 2 1 :UP) (1 33 1))
STRUCTURE-ATOMS (C O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P) (H C O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P)
OH-MYRISTOYL UDP-2,3-bis(3-hydroxymyristoyl)glucosamine AROMATIC-RINGS NIL (53 18 19 67 54 66)
ATOM-CHARGES ((16 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((68636 68401) (50954 76176) (57381 -23475) (37161 -16400) (128840 -79882) (114556 -55076) (91161 -60497) (74650 -60497) (35700 -57884) (57098 -9361) (37382 -2214) (104668 -28814) (35681 -33079) (124819 -27105) (91127 -43998) (74650 -43998) (136099 -67508) (136099 -59167) (64449 61292) (46721 69095) (68513 54111) (50736 61890) (64326 47003) (46502 54809) (68390 39824) (50518 47602) (64203 32715) (46284 40522) (68085 26217) (50300 33315) (63899 19109) (46066 26234) (67962 11929) (50082 19027) (63776 4821) (45848 11947) (35700 -49635) (67839 -2360) (49864 4741) (101171 -44164) (67716 -16647) (49296 -8858) (66539 -32152) (99412 -52225) (49760 -23139) (49989 -49635) (115610 -46423) (66375 -52267) (82900 -52247) (63648 -23379) (45405 -16132) (128863 -71632) (121720 -59167) (63653 -9468) (45630 -2340) (111696 -33785) (42845 -37170) (119933 -33785) (42845 -45510) (109032 -41658) (57224 -45510) (57224 -37170) (49989 -32953) (122385 -41489) (121720 -67508) (128831 -54907) (91150 -52247) (74650 -52247)) ((114485 -71782) (68638 68403) (50956 76179) (57383 -23476) (37162 -16401) (128845 -79885) (114560 -55078) (91164 -60499) (74653 -60499) (35701 -57886) (57100 -9361) (37383 -2214) (104672 -28815) (35682 -33080) (124824 -27106) (91130 -44000) (74653 -44000) (136104 -67510) (136104 -59169) (64451 61294) (46723 69098) (68515 54113) (50738 61892) (64328 47005) (46504 54811) (68392 39825) (50520 47604) (64205 32716) (46286 40523) (68087 26218) (50302 33316) (63901 19110) (46068 26235) (67964 11929) (50084 19028) (63778 4821) (45850 11947) (35701 -49637) (67841 -2360) (49866 4741) (101175 -44166) (67718 -16648) (49298 -8858) (66541 -32153) (99416 -52227) (49762 -23140) (49991 -49637) (115614 -46425) (66377 -52269) (82903 -52249) (63650 -23380) (45407 -16133) (128868 -71635) (121724 -59169) (63655 -9468) (45632 -2340) (111700 -33786) (42847 -37171) (119937 -33786) (42847 -45512) (109036 -41660) (57226 -45512) (57226 -37171) (49991 -32954) (122389 -41491) (121724 -67510) (128836 -54909) (91153 -52249) (74653 -52249))
STRUCTURE-BONDS ((68 49 1) (50 3 2) (1 19 1) (2 20 1) (4 51 2) (5 52 2) (6 53 2) (7 67 2) (8 68 2) (9 37 1) (54 10 1 :UP) (55 11 1 :UP) (56 12 1 :DOWN) (57 13 1 :DOWN) (58 14 1 :DOWN) (15 67 1) (16 68 1) (18 17 2) (17 52 1) (66 18 1) (19 21 1) (20 22 1) (21 23 1) (22 24 1) (23 25 1) (24 26 1) (25 27 1) (26 28 1) (27 29 1) (28 30 1) (29 31 1) (30 32 1) (31 33 1) (32 34 1) (33 35 1) (34 36 1) (35 38 1) (36 39 1) (59 37 1 :UP) (38 54 1) (39 55 1) (40 44 1) (60 40 1 :UP) (41 50 1) (41 54 1) (42 51 1) (42 55 1) (43 50 1) (62 43 1 :DOWN) (44 67 1) (45 51 1) (63 45 1 :UP) (46 59 1) (46 61 1) (47 60 1) (47 64 1) (61 48 1 :DOWN) (48 68 1) (49 67 1) (52 65 1) (65 53 1) (53 66 1) (56 58 1) (56 60 1) (57 59 1) (57 63 1) (58 64 1) (61 62 1) (62 63 1) (64 66 1 :UP)) ((69 50 1) (51 4 2) (1 66 1) (2 20 1) (3 21 1) (5 52 2) (6 53 2) (7 54 2) (8 68 2) (9 69 2) (10 38 1) (55 11 1 :UP) (56 12 1 :UP) (57 13 1 :DOWN) (58 14 1 :DOWN) (59 15 1 :DOWN) (16 68 1) (17 69 1) (19 18 :AROMATIC) (18 53 :AROMATIC) (67 19 :AROMATIC) (20 22 1) (21 23 1) (22 24 1) (23 25 1) (24 26 1) (25 27 1) (26 28 1) (27 29 1) (28 30 1) (29 31 1) (30 32 1) (31 33 1) (32 34 1) (33 35 1) (34 36 1) (35 37 1) (36 39 1) (37 40 1) (60 38 1 :UP) (39 55 1) (40 56 1) (41 45 1) (61 41 1 :UP) (42 51 1) (42 55 1) (43 52 1) (43 56 1) (44 51 1) (63 44 1 :DOWN) (45 68 1) (46 52 1) (64 46 1 :UP) (47 60 1) (47 62 1) (48 61 1) (48 65 1) (62 49 1 :DOWN) (49 69 1) (50 68 1) (53 66 :AROMATIC) (66 54 :AROMATIC) (54 67 :AROMATIC) (57 59 1) (57 61 1) (58 60 1) (58 64 1) (59 65 1) (62 63 1) (63 64 1) (65 67 1 :UP))
STRUCTURE-ATOMS (C C O O O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C N O O O O O O C C C C C C C C C C C C C C C N N P P) (H C C O O O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C N O O O O O O C C C C C C C C C C C C C C C N N P P)
UDP-D-GALACTURONATE UDP-D-galacturonate AROMATIC-RINGS NIL (24 15 16 36 25 35)
ATOM-CHARGES ((13 -1) (12 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((0 -2068) (10481 -6376) (9056 -3906) (6026 -3306) (4385 -3306) (715 -3305) (2134 0) (8004 -1326) (3567 -831) (712 -834) (9796 -1324) (6024 -1664) (4385 -1664) (11203 -5144) (11203 -4314) (7460 -3030) (6847 -2483) (2136 -2480) (8898 -3251) (3566 -2483) (5205 -2485) (715 -2480) (10483 -5555) (9772 -4314) (2136 -821) (8488 -1988) (2856 -1240) (1425 -1240) (9313 -1988) (8239 -2773) (2856 -2070) (1425 -2070) (9567 -2773) (9772 -5144) (10483 -3895) (6026 -2485) (4385 -2485)) ((15092 -9291) (0 -3448) (17479 -10632) (15102 -6513) (10050 -5513) (7312 -5513) (1192 -5512) (3558 0) (13347 -2211) (5949 -1386) (1188 -1390) (16337 -2208) (10046 -2775) (7312 -2775) (18683 -8579) (18683 -7195) (12440 -5053) (11419 -4141) (3562 -4136) (14839 -5421) (5946 -4140) (8680 -4144) (1192 -4136) (17482 -9264) (16297 -7195) (3562 -1369) (14155 -3315) (4763 -2068) (2377 -2068) (15531 -3315) (13740 -4625) (4763 -3452) (2377 -3452) (15954 -4625) (16297 -8579) (17482 -6496) (10049 -4144) (7312 -4144))
STRUCTURE-BONDS ((33 35 1 :UP) (29 33 1) (28 32 1) (27 31 1) (26 30 1) (26 29 1) (25 28 1) (25 27 1) (24 35 1) (34 24 1) (23 34 1) (32 22 1 :UP) (21 37 1) (21 36 1) (20 37 1) (31 20 1 :DOWN) (19 33 1) (19 30 1) (18 32 1) (18 31 1) (17 36 1) (30 16 1 :UP) (16 17 1) (35 15 1) (14 23 1) (15 14 2) (13 37 1) (12 36 1) (29 11 1 :DOWN) (28 10 1 :UP) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (6 22 1) (5 37 2) (4 36 2) (3 24 2) (2 23 2) (1 22 2)) ((34 36 1 :UP) (30 34 1) (29 33 1) (28 32 1) (27 31 1) (27 30 1) (26 29 1) (26 28 1) (25 36 :AROMATIC) (35 25 :AROMATIC) (24 35 :AROMATIC) (33 23 1 :UP) (22 38 1) (22 37 1) (21 38 1) (32 21 1 :DOWN) (20 34 1) (20 31 1) (19 33 1) (19 32 1) (18 37 1) (31 17 1 :UP) (17 18 1) (36 16 :AROMATIC) (15 24 :AROMATIC) (16 15 :AROMATIC) (14 38 1) (13 37 1) (30 12 1 :DOWN) (29 11 1 :UP) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :UP) (7 23 1) (6 38 2) (5 37 2) (4 25 2) (3 24 2) (2 23 2) (1 35 1))
STRUCTURE-ATOMS (O O O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C C N N P P) (H O O O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C C N N P P)
UDP-D-XYLOSE UDP-D-xylose AROMATIC-RINGS NIL (22 13 14 33 23 32)
ATOM-CHARGES ((11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((9768 -6375) (8343 -3905) (5314 -3305) (3672 -3305) (0 -833) (1421 0) (7290 -1325) (2854 -831) (9083 -1324) (5311 -1664) (3672 -1664) (10490 -5144) (10490 -4314) (713 -2070) (6746 -3030) (1423 -2480) (6135 -2483) (8185 -3251) (2853 -2482) (4492 -2485) (9770 -5554) (9059 -4314) (713 -1240) (1423 -820) (7775 -1988) (2143 -1240) (8600 -1988) (7526 -2773) (2143 -2070) (8854 -2773) (9059 -5144) (9770 -3895) (5313 -2485) (3672 -2485)) ((13879 -9277) (16265 -10615) (13892 -6503) (8848 -5504) (6114 -5504) (0 -1387) (2366 0) (12139 -2207) (4753 -1384) (15124 -2205) (8844 -2771) (6114 -2771) (17467 -8566) (17467 -7184) (1187 -3446) (11234 -5045) (2370 -4130) (10215 -4134) (13629 -5413) (4750 -4133) (7480 -4138) (16268 -9249) (15085 -7184) (1187 -2065) (2370 -1366) (12946 -3310) (3569 -2065) (14320 -3310) (12532 -4617) (3569 -3446) (14743 -4617) (15085 -8566) (16268 -6486) (8847 -4138) (6114 -4138))
STRUCTURE-BONDS ((30 32 1 :UP) (27 30 1) (26 29 1) (25 28 1) (25 27 1) (24 26 1) (23 24 1) (22 32 1) (31 22 1) (21 31 1) (20 34 1) (20 33 1) (19 34 1) (29 19 1 :DOWN) (18 30 1) (18 28 1) (17 33 1) (16 29 1) (28 15 1 :UP) (15 17 1) (14 23 1) (14 16 1) (32 13 1) (12 21 1) (13 12 2) (11 34 1) (10 33 1) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :DOWN) (24 6 1 :UP) (23 5 1 :DOWN) (4 34 2) (3 33 2) (2 22 2) (1 21 2)) ((31 33 1 :UP) (28 31 1) (27 30 1) (26 29 1) (26 28 1) (25 27 1) (24 25 1) (23 33 :AROMATIC) (32 23 :AROMATIC) (22 32 :AROMATIC) (21 35 1) (21 34 1) (20 35 1) (30 20 1 :DOWN) (19 31 1) (19 29 1) (18 34 1) (17 30 1) (29 16 1 :UP) (16 18 1) (15 24 1) (15 17 1) (33 14 :AROMATIC) (13 22 :AROMATIC) (14 13 :AROMATIC) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (24 6 1 :DOWN) (5 35 2) (4 34 2) (3 23 2) (2 22 2) (1 32 1))
STRUCTURE-ATOMS (O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C N N P P) (H O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C N N P P)
UDP-L-ARABINOSE UDP-L-arabinose AROMATIC-RINGS NIL (22 13 14 33 23 32)
ATOM-CHARGES ((11 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((9766 -6374) (8341 -3904) (5313 -3305) (3670 -3305) (0 -833) (1421 0) (7288 -1325) (2854 -831) (9080 -1324) (5310 -1664) (3670 -1664) (10487 -5143) (10487 -4313) (712 -2069) (6745 -3029) (1427 -2482) (6133 -2482) (8183 -3250) (2852 -2482) (4491 -2484) (9767 -5553) (9057 -4313) (712 -1240) (1423 -820) (7773 -1987) (2142 -1240) (8598 -1987) (7524 -2772) (2142 -2069) (8852 -2772) (9057 -5143) (9767 -3894) (5312 -2484) (3670 -2484)) ((13878 -9277) (16264 -10615) (13891 -6502) (8848 -5504) (6113 -5504) (0 -1387) (2366 0) (12138 -2207) (4753 -1384) (15123 -2205) (8843 -2771) (6113 -2771) (17466 -8565) (17466 -7183) (1186 -3446) (11233 -5044) (2376 -4133) (10214 -4134) (13628 -5412) (4750 -4133) (7480 -4137) (16267 -9248) (15084 -7183) (1186 -2065) (2370 -1366) (12945 -3310) (3568 -2065) (14319 -3310) (12531 -4617) (3568 -3446) (14742 -4617) (15084 -8565) (16267 -6485) (8846 -4137) (6113 -4137))
STRUCTURE-BONDS ((30 32 1 :UP) (27 30 1) (26 29 1) (25 28 1) (25 27 1) (24 26 1) (23 24 1) (22 32 1) (31 22 1) (21 31 1) (20 34 1) (20 33 1) (19 34 1) (29 19 1 :DOWN) (18 30 1) (18 28 1) (17 33 1) (16 29 1) (28 15 1 :UP) (15 17 1) (14 23 1) (14 16 1) (32 13 1) (12 21 1) (13 12 2) (11 34 1) (10 33 1) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :DOWN) (24 6 1 :UP) (23 5 1 :UP) (4 34 2) (3 33 2) (2 22 2) (1 21 2)) ((31 33 1 :UP) (28 31 1) (27 30 1) (26 29 1) (26 28 1) (25 27 1) (24 25 1) (23 33 :AROMATIC) (32 23 :AROMATIC) (22 32 :AROMATIC) (21 35 1) (21 34 1) (20 35 1) (30 20 1 :DOWN) (19 31 1) (19 29 1) (18 34 1) (17 30 1) (29 16 1 :UP) (16 18 1) (15 24 1) (15 17 1) (33 14 :AROMATIC) (13 22 :AROMATIC) (14 13 :AROMATIC) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (24 6 1 :UP) (5 35 2) (4 34 2) (3 23 2) (2 22 2) (1 32 1))
STRUCTURE-ATOMS (O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C N N P P) (H O O O O O O O O O O O C C C C O O O O O C C C C C C C C C C N N P P)
UDP-L-RHAMNOSE UDP-L-rhamnose AROMATIC-RINGS NIL (22 14 15 34 23 33)
ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((740 -35391) (105374 -36983) (78954 -32031) (53390 -26066) (37091 -26070) (0 -17816) (14290 -9566) (61179 -9416) (28579 -17816) (76459 0) (53377 -42566) (37055 -42563) (101722 -23168) (95909 -17314) (65412 -26858) (61577 -34163) (14290 -34316) (78981 -21198) (28579 -34316) (45079 -34316) (99560 -31130) (85770 -27384) (7144 -30191) (7144 -21941) (14290 -17816) (68809 -12554) (21434 -21941) (75832 -8226) (70754 -20571) (21434 -30191) (82119 -13569) (91584 -33237) (87933 -19422) (53329 -34316) (36829 -34316)) ((151746 -69914) (1256 -60058) (178816 -62759) (133982 -54356) (90602 -44233) (62942 -44240) (0 -30233) (24249 -16233) (103819 -15978) (48497 -30233) (129749 0) (90579 -72233) (62881 -72228) (172620 -39315) (162754 -29382) (111002 -45577) (104495 -57973) (24249 -58233) (134028 -35973) (48497 -58233) (76497 -58233) (168950 -52826) (145549 -46469) (12124 -51233) (12124 -37233) (24249 -30233) (116766 -21304) (36373 -37233) (128685 -13960) (120068 -34909) (36373 -51233) (139353 -23026) (155415 -56403) (149219 -32959) (90497 -58233) (62497 -58233))
STRUCTURE-BONDS ((31 33 1) (28 31 1) (27 30 1) (26 29 1) (26 28 1) (25 27 1) (24 25 1) (23 24 1) (22 33 1) (32 22 1) (21 32 1) (20 35 1) (20 34 1) (19 35 1) (19 30 1) (18 31 1) (18 29 1) (17 30 1) (17 23 1) (16 34 1) (15 29 1 :UP) (15 16 1) (33 14 1) (13 21 1) (14 13 2) (12 35 1) (11 34 1) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :DOWN) (24 6 1 :UP) (5 35 2) (4 34 2) (3 22 2) (2 21 2) (23 1 1 :DOWN)) ((32 34 1) (29 32 1) (28 31 1) (27 30 1) (27 29 1) (26 28 1) (25 26 1) (24 25 1) (23 34 :AROMATIC) (33 23 :AROMATIC) (22 33 :AROMATIC) (21 36 1) (21 35 1) (20 36 1) (20 31 1) (19 32 1) (19 30 1) (18 31 1) (18 24 1) (17 35 1) (16 30 1 :UP) (16 17 1) (34 15 :AROMATIC) (14 22 :AROMATIC) (15 14 :AROMATIC) (13 36 1) (12 35 1) (29 11 1 :DOWN) (28 10 1 :DOWN) (27 9 1 :DOWN) (26 8 1 :DOWN) (25 7 1 :UP) (6 36 2) (5 35 2) (4 23 2) (3 22 2) (24 2 1 :DOWN) (1 33 1))
STRUCTURE-ATOMS (C O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P) (H C O O O O O O O O O O O C C C O O O O O C C C C C C C C C C C N N P P)
UDP-N-ACETYL-D-GLUCOSAMINE UDP-N-acetyl-D-glucosamine AROMATIC-RINGS NIL (19 12 22 21 20 31)
ATOM-CHARGES ((9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((0 -833000) (9766300 -6374100) (5313000 -3304900) (3671100 -3304900) (1420800 0) (7289100 -1325300) (9081600 -1324000) (5310500 -1663900) (3671100 -1663900) (6745400 -3029100) (9768500 -3894300) (6133500 -2482600) (1423200 -2479800) (8183900 -3250200) (2852300 -2481700) (4491600 -2484400) (712500 -1239900) (9058000 -4313600) (9768500 -5553600) (10488300 -5143300) (10488300 -4313600) (712500 -2069500) (1423200 -820500) (7524700 -2772500) (2142900 -1239900) (7773700 -1987400) (8598700 -1987400) (2142900 -2069500) (8852400 -2772500) (9058000 -5143300) (5312100 -2484400) (3671100 -2484400) (2000 -2479800) (2000 -3304700) (8341600 -3904600) (2855800 -6000) (3571100 405100) (2854200 -831000) (2142200 407800)) ((8334700 -5570200) (0 -833000) (9766300 -6374100) (5313000 -3304900) (3671100 -3304900) (1420800 0) (7289100 -1325300) (9081600 -1324000) (5310500 -1663900) (3671100 -1663900) (6745400 -3029100) (9768500 -3894300) (6133500 -2482600) (1423200 -2479800) (8183900 -3250200) (2852300 -2481700) (4491600 -2484400) (712500 -1239900) (9058000 -4313600) (9768500 -5553600) (10488300 -5143300) (10488300 -4313600) (712500 -2069500) (1423200 -820500) (7524700 -2772500) (2142900 -1239900) (7773700 -1987400) (8598700 -1987400) (2142900 -2069500) (8852400 -2772500) (9058000 -5143300) (5312100 -2484400) (3671100 -2484400) (2000 -2479800) (2000 -3304700) (8341600 -3904600) (2855800 -6000) (3571100 405100) (2854200 -831000) (2142200 407800))
STRUCTURE-BONDS ((36 39 2) (36 37 1) (38 36 1) (29 11 1 :UP) (33 34 1) (22 33 1 :UP) (35 18 2) (17 1 1 :DOWN) (2 19 2) (3 31 2) (4 32 2) (23 5 1 :UP) (25 38 1 :DOWN) (26 6 1 :DOWN) (27 7 1 :DOWN) (8 31 1) (9 32 1) (10 12 1) (24 10 1 :UP) (11 18 1) (21 11 1) (12 31 1) (13 22 1) (13 28 1) (14 24 1) (14 29 1) (28 15 1 :DOWN) (15 32 1) (16 31 1) (16 32 1) (17 22 1) (17 23 1) (18 30 1) (19 20 1) (30 19 1) (20 21 2) (23 25 1) (24 26 1) (25 28 1) (26 27 1) (27 29 1)) ((37 40 2) (37 38 1) (39 37 1) (30 12 1 :UP) (34 35 1) (1 31 1) (23 34 1 :UP) (36 19 2) (18 2 1 :DOWN) (3 20 2) (4 32 2) (5 33 2) (24 6 1 :UP) (26 39 1 :DOWN) (27 7 1 :DOWN) (28 8 1 :DOWN) (9 32 1) (10 33 1) (11 13 1) (25 11 1 :UP) (12 19 :AROMATIC) (22 12 :AROMATIC) (13 32 1) (14 23 1) (14 29 1) (15 25 1) (15 30 1) (29 16 1 :DOWN) (16 33 1) (17 32 1) (17 33 1) (18 23 1) (18 24 1) (19 31 :AROMATIC) (20 21 :AROMATIC) (31 20 :AROMATIC) (21 22 :AROMATIC) (24 26 1) (25 27 1) (26 29 1) (27 28 1) (28 30 1))
STRUCTURE-ATOMS (O O O O O O O O O C N O O O O O C C C C C C C C C C C C C N P P C O O C C N O) (H O O O O O O O O O C N O O O O O C C C C C C C C C C C C C N P P C O O C C N O)
UDP-OHMYR-ACETYLGLUCOSAMINE UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine AROMATIC-RINGS NIL (41 17 18 54 42 53)
ATOM-CHARGES ((15 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((10712200 -2300) (5012100 -1773500) (4294000 -3012000) (711400 0) (9114600 -6496700) (7686100 -4016000) (5346500 -4558100) (3695500 -4558100) (2000 -4558100) (2853200 -1239800) (6917300 -1215600) (8712500 -1218800) (0 -2077400) (5343100 -2908100) (3695500 -2908100) (9840500 -5259200) (9840500 -4425100) (9997800 -414800) (9283400 -2300) (8568900 -414800) (7854500 -2300) (7139900 -414800) (6425500 -2300) (5711100 -414800) (4996600 -2300) (4282200 -414800) (2000 -3733100) (3567600 -2300) (6347600 -2924800) (2138800 -2300) (3300600 -1805000) (6171700 -3730900) (1427100 -1239900) (1430800 -3733100) (7791500 -3150700) (2867800 -3735100) (4520400 -3733100) (4298400 -2186900) (1424300 -414800) (9116900 -5671700) (8402500 -4425100) (2853200 -414800) (7400100 -1886800) (8223700 -1886800) (716400 -2486500) (716400 -3320600) (7133700 -2674100) (2154500 -3320600) (2154500 -2486500) (1430800 -2064700) (8468900 -2657300) (8402500 -5259200) (9113800 -3999000) (5345400 -3733100) (3695500 -3733100)) ((1261150 -935980) (1761530 -380) (824200 -291640) (706110 -495290) (116980 0) (1498820 -1068320) (1263910 -660400) (879190 -749540) (607690 -749540) (330 -749540) (469190 -203870) (1137490 -199890) (1432690 -200420) (0 -341610) (878630 -478210) (607690 -478210) (1618180 -864830) (1618180 -727670) (1644050 -68210) (1526570 -380) (1409080 -68210) (1291600 -380) (1174100 -68210) (1056620 -380) (939140 -68210) (821650 -380) (704170 -68210) (330 -613880) (586670 -380) (1043810 -480960) (351710 -380) (542750 -296810) (1014890 -613510) (234680 -203890) (235290 -613880) (1281240 -518100) (471590 -614200) (743350 -613880) (706830 -359610) (234220 -68210) (1499200 -932660) (1381720 -727670) (469190 -68210) (1216880 -310270) (1352320 -310270) (117810 -408880) (117810 -546040) (1173070 -439740) (354290 -546040) (354290 -408880) (235290 -339530) (1392640 -436970) (1381720 -864830) (1498680 -657610) (879010 -613880) (607690 -613880))
STRUCTURE-BONDS ((51 53 1 :UP) (49 50 1) (48 49 1) (45 50 1) (45 46 1) (44 51 1) (43 47 1) (43 44 1) (41 53 1) (52 41 1) (40 52 1) (37 55 1) (37 54 1) (36 55 1) (48 36 1 :DOWN) (35 51 1) (35 47 1) (34 48 1) (34 46 1) (50 33 1 :UP) (33 39 1) (32 54 1) (49 31 1 :DOWN) (31 38 1) (30 42 1) (30 39 1) (47 29 1 :UP) (29 32 1) (28 42 1) (46 27 1 :UP) (26 28 1) (25 26 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (18 19 1) (53 17 1) (16 40 1) (17 16 2) (15 55 1) (14 54 1) (45 13 1 :DOWN) (44 12 1 :DOWN) (43 11 1 :DOWN) (42 10 1 :DOWN) (9 27 1) (8 55 2) (7 54 2) (6 41 2) (5 40 2) (4 39 2) (3 38 2) (2 38 1) (1 18 1)) ((52 54 1 :UP) (50 51 1) (49 50 1) (46 51 1) (46 47 1) (45 52 1) (44 48 1) (44 45 1) (42 54 :AROMATIC) (53 42 :AROMATIC) (41 53 :AROMATIC) (38 56 1) (38 55 1) (37 56 1) (49 37 1 :DOWN) (36 52 1) (36 48 1) (35 49 1) (35 47 1) (51 34 1 :UP) (34 40 1) (33 55 1) (50 32 1 :DOWN) (32 39 1) (31 43 1) (31 40 1) (48 30 1 :UP) (30 33 1) (29 43 1) (47 28 1 :UP) (27 29 1) (26 27 1) (25 26 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (54 18 :AROMATIC) (17 41 :AROMATIC) (18 17 :AROMATIC) (16 56 1) (15 55 1) (46 14 1 :DOWN) (45 13 1 :DOWN) (44 12 1 :DOWN) (43 11 1 :DOWN) (10 28 1) (9 56 2) (8 55 2) (7 42 2) (6 41 2) (5 40 2) (4 39 2) (3 39 1) (2 19 1) (1 53 1))
STRUCTURE-ATOMS (C C O O O O O O O O O O O O O C C C C C C C C C C C C C C C N O O O O O O C C C C C C C C C C C C C C N N P P) (H C C O O O O O O O O O O O O O C C C C C C C C C C C C C C C N O O O O O O C C C C C C C C C C C C C C N N P P)
UDP-OHMYR-GLUCOSAMINE UDP-3-O-(3-hydroxymyristoyl)glucosamine AROMATIC-RINGS NIL (38 16 17 51 39 50)
ATOM-CHARGES ((14 -1) (13 -1) (2 1)) NIL
DISPLAY-COORDS-2D ((10725 0) (3308 -1807) (716 0) (9122 -6497) (7690 -4024) (5354 -4570) (3700 -4570) (0 -4570) (2864 -1244) (6923 -1210) (0 -2080) (8730 -1210) (5354 -2916) (3700 -2916) (9855 -5269) (9855 -4433) (10009 -410) (9293 0) (8576 -410) (7860 0) (7145 -410) (6428 0) (5712 -410) (4996 0) (4297 -410) (0 -3734) (3581 0) (6360 -2933) (2148 0) (6190 -3734) (1432 -1244) (1432 -3734) (7810 -3154) (2864 -3734) (4535 -3734) (1432 -410) (9122 -5678) (8424 -4433) (2864 -410) (2166 -2489) (716 -3325) (7145 -2677) (7418 -1893) (716 -2489) (8236 -1893) (2166 -3325) (1432 -2063) (8474 -2660) (8424 -5269) (9122 -4007) (5354 -3734) (3700 -3734)) ((12689 -9415) (17677 0) (5452 -2979) (1180 0) (15036 -10708) (12675 -6633) (8824 -7532) (6099 -7532) (0 -7532) (4721 -2051) (11410 -1995) (0 -3429) (14389 -1995) (8824 -4806) (6099 -4806) (16244 -8685) (16244 -7307) (16497 -675) (15317 0) (14136 -675) (12956 0) (11776 -675) (10595 0) (9415 -675) (8235 0) (7082 -675) (0 -6154) (5902 0) (10483 -4834) (3541 0) (10202 -6154) (2361 -2051) (2361 -6154) (12872 -5199) (4721 -6154) (7475 -6154) (2361 -675) (15036 -9358) (13884 -7307) (4721 -675) (3570 -4103) (1180 -5480) (11776 -4412) (12226 -3120) (1180 -4103) (13574 -3120) (3570 -5480) (2361 -3400) (13968 -4384) (13884 -8685) (15036 -6604) (8824 -6154) (6099 -6154))
STRUCTURE-BONDS ((48 50 1 :UP) (45 48 1) (44 47 1) (43 45 1) (42 43 1) (41 44 1) (40 47 1) (40 46 1) (38 50 1) (49 38 1) (37 49 1) (35 52 1) (35 51 1) (34 52 1) (46 34 1 :DOWN) (33 48 1) (33 42 1) (32 46 1) (32 41 1) (47 31 1 :UP) (31 36 1) (30 51 1) (29 39 1) (29 36 1) (42 28 1 :UP) (28 30 1) (27 39 1) (41 26 1 :UP) (25 27 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (18 19 1) (17 18 1) (50 16 1) (15 37 1) (16 15 2) (14 52 1) (13 51 1) (45 12 1 :DOWN) (44 11 1 :DOWN) (43 10 1 :DOWN) (39 9 1 :DOWN) (8 26 1) (7 52 2) (6 51 2) (5 38 2) (4 37 2) (3 36 2) (40 2 1 :DOWN) (1 17 1)) ((49 51 1 :UP) (46 49 1) (45 48 1) (44 46 1) (43 44 1) (42 45 1) (41 48 1) (41 47 1) (39 51 :AROMATIC) (50 39 :AROMATIC) (38 50 :AROMATIC) (36 53 1) (36 52 1) (35 53 1) (47 35 1 :DOWN) (34 49 1) (34 43 1) (33 47 1) (33 42 1) (48 32 1 :UP) (32 37 1) (31 52 1) (30 40 1) (30 37 1) (43 29 1 :UP) (29 31 1) (28 40 1) (42 27 1 :UP) (26 28 1) (25 26 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (18 19 1) (51 17 :AROMATIC) (16 38 :AROMATIC) (17 16 :AROMATIC) (15 53 1) (14 52 1) (46 13 1 :DOWN) (45 12 1 :DOWN) (44 11 1 :DOWN) (40 10 1 :DOWN) (9 27 1) (8 53 2) (7 52 2) (6 39 2) (5 38 2) (4 37 2) (41 3 1 :DOWN) (2 18 1) (1 50 1))
STRUCTURE-ATOMS (C N O O O O O O O O O O O O C C C C C C C C C C C C C C C O O O O O O C C C C C C C C C C C C C N N P P) (H C N O O O O O O O O O O O O C C C C C C C C C C C C C C C O O O O O O C C C C C C C C C C C C C N N P P)
D-RIBULOSE-15-P2 D-ribulose-1,5-bisphosphate ATOM-CHARGES ((17 -1) (16 -1) (14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((-4678 2137) (-3964 1724) (-3249 2137) (-2535 1724) (-1820 2137) (-1106 1724) (-391 2137) (323 1724) (1038 2137) (-2535 899) (-1820 2962) (-1106 899) (1752 2549) (1450 1422) (625 2851) (-5393 2549) (-5091 1422) (-4266 2851)) ((-24316 99678) (10145 -65539) (-65539 33655) (-60386 -65539) (-100000 805) (-24316 65217) (-100000 -65539) (-65539 805) (-24316 -31079) (-65539 -31723) (-24316 -65539) (-24316 30757) (-100000 33655) (-65862 65217) (-100000 -31723) (10145 65217) (-24316 -100000) (-100000 65217))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (7 8 1) (8 9 1) (4 10 2) (5 11 1) (6 12 1) (9 13 1) (9 14 1) (9 15 2) (1 16 1) (1 17 1) (1 18 2)) ((18 14 1) (17 11 1) (16 6 1) (15 5 1) (14 6 1) (13 18 1) (12 6 1) (11 4 1) (10 15 1) (9 11 2) (8 5 1) (7 15 1) (5 13 1) (4 7 1) (3 13 2) (2 11 1) (1 6 2))
STRUCTURE-ATOMS (P O C C C C C O P O O O O O O O O O) (O O O O C P C O O O P O C O C O O C)
SUCROSE-6P sucrose-6-phosphate ATOM-CHARGES ((10 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((66471 -32167) (5207 -35632) (30771 -28225) (2476 -6013) (0 -22326) (17841 0) (56937 -7375) (40140 -1051) (56170 -45056) (68126 -43273) (12889 -32626) (30287 -19988) (56113 -25304) (54875 -33461) (21811 -21463) (41714 -22341) (30731 -10301) (8921 -11163) (7682 -19320) (16604 -8157) (50047 -11912) (14127 -24470) (49668 -20154) (42326 -9007) (23048 -13308) (37176 -15450) (61320 -38611)) ((112799 -54586) (8836 -60466) (52218 -47897) (4202 -10204) (0 -37887) (30276 0) (96621 -12515) (68116 -1783) (95319 -76459) (115609 -73433) (21873 -55365) (51396 -33920) (95223 -42941) (93122 -56782) (37012 -36423) (70787 -37913) (52150 -17480) (15138 -18944) (13037 -32785) (28176 -13842) (84929 -20215) (23974 -41525) (84286 -34201) (71826 -15284) (39112 -22583) (63086 -26219) (104059 -65522))
CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate AROMATIC-RINGS NIL (13 9 23 4 14 1)
ATOM-CHARGES ((22 -1) (20 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-31179 17894) (-24108 -15106) (-15000 -23035) (-23787 31073) (-1394 23571) (-6856 -23035) (-23677 9107) (-24108 2787) (-16285 18751) (-24108 -23035) (-15964 2787) (-3966 11680) (-23677 14464) (-31179 26465) (-16179 -15106) (-8035 18751) (-27859 6108) (-6856 -14894) (-24108 -6535) (-6856 -31179) (-16179 -6535) (1285 -23035) (-16285 26465)) ((-10000 5739) (-7732 -4845) (-4811 -7388) (-7629 9966) (-447 7560) (-2199 -7388) (-7594 2921) (-7732 894) (-5223 6014) (-7732 -7388) (-5120 894) (-1272 3746) (-7594 4639) (-10000 8488) (-5189 -4845) (-2577 6014) (-8935 1959) (-2199 -4777) (-7732 -2096) (-2199 -10000) (-5189 -2096) (412 -7388) (-5223 8488))
STRUCTURE-BONDS ((4 23 2) (23 9 1) (22 6 1) (21 19 1) (20 6 1) (19 2 1) (18 6 2) (17 8 1) (16 9 1) (15 2 1) (1 14 2) (13 7 1) (12 16 1) (11 8 2) (10 3 1) (9 13 2) (8 19 1) (7 17 1) (5 16 2) (14 4 1) (3 6 1) (2 10 1) (13 1 1)) ((4 23 :AROMATIC) (23 9 :AROMATIC) (22 6 1) (21 19 1) (20 6 1) (19 2 1) (18 6 2) (17 8 1) (16 9 1) (15 2 1) (1 14 :AROMATIC) (13 7 1) (12 16 1) (11 8 2) (10 3 1) (9 13 :AROMATIC) (8 19 1) (7 17 1) (5 16 2) (14 4 :AROMATIC) (3 6 1) (2 10 1) (13 1 :AROMATIC))
D-SEDOHEPTULOSE-1-7-P2 D-sedoheptulose-1,7-bisphosphate ATOM-CHARGES ((22 -1) (20 -1) (16 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((2869 -1893) (2869 -339) (2869 486) (2869 1311) (3694 -339) (2044 486) (2869 2136) (3694 1311) (3694 2136) (2869 2961) (3694 2961) (2869 3786) (2180 4248) (1335 4262) (1336 5343) (1322 3359) (334 4244) (3585 -2308) (4410 -2304) (5333 -2335) (4422 -1277) (4378 -3346)) ((26083 -17208) (26083 -3083) (26083 4417) (26083 11917) (33583 -3083) (18583 4417) (26083 19417) (33583 11917) (33583 19417) (26083 26917) (33583 26917) (26083 34417) (19819 38615) (12134 38741) (12147 48573) (12021 30534) (3040 38584) (32594 -20982) (40094 -20948) (48485 -21231) (40200 -11608) (39800 -30421))
D-SEDOHEPTULOSE-7-P D-sedoheptulose-7-phosphate ATOM-CHARGES ((5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((-485710 -69950) (-57030 -69950) (85860 -69950) (157310 -111200) (44610 -141390) (127110 1500) (14410 -28700) (-557140 -28700) (-414260 -28700) (-342810 -69950) (-271370 -28700) (-199920 -69950) (-128480 -28700) (-414260 53800) (-271370 53800) (-128480 53800) (-199920 -152450) (-342810 -152450)) ((-485720 -69950) (-57030 -69950) (85860 -69950) (157310 -111200) (44610 -141390) (127110 1500) (14410 -28700) (-557160 -28700) (-414270 -28700) (-342820 -69950) (-271380 -28700) (-199930 -69950) (-128480 -28700) (-414270 53800) (-271380 53800) (-128480 53800) (-199930 -152450) (-342820 -152450))
ERYTHRONATE-4P erythronate-4-phosphate ATOM-CHARGES ((12 -1) (6 -1) (5 -1)) ((5 -1))
DISPLAY-COORDS-2D ((-13133 -18349) (-13133 5927) (-2702 -10383) (12280 -4410) (-22806 -22806) (12280 16358) (-3840 -22806) (12280 5927) (-13133 -10383) (-13133 -2323) (711 5927) (22711 5927) (-2702 -2323)) ((-57588 -80457) (-57588 25988) (-11850 -45530) (53846 -19335) (-100000 -100000) (53846 71726) (-16840 -100000) (53846 25988) (-57588 -45530) (-57588 -10187) (3119 25988) (99584 25988) (-11850 -10187))
ERYTHROSE-4P D-erythrose-4-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-14909 1850) (6525 -2275) (-7764 -2275) (-619 1850) (-29197 1850) (-33322 -5295) (-36342 5975) (-25072 8994) (-7764 -10525) (6525 -10525) (-619 10100) (-22052 -2275)) ((-14909 1850) (6525 -2275) (-7764 -2275) (-619 1850) (-29198 1850) (-33323 -5295) (-36343 5975) (-25073 8994) (-7764 -10525) (6525 -10525) (-619 10100) (-22053 -2275))
CPDQT-4 L-galactose-1-phosphate ATOM-CHARGES ((13 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-24373 14813) (-31518 10688) (-17228 10688) (-17228 2437) (-31518 2437) (-24373 -1688) (-10086 14813) (-24373 23061) (-38662 14813) (-10086 -1688) (-10086 -18186) (-18334 -9938) (-1836 -9938) (-10086 -9938) (-38662 -9938) (-38662 -1688)) ((-24374 14813) (-31519 10688) (-17229 10688) (-17229 2437) (-31519 2437) (-24374 -1688) (-10086 14813) (-24374 23062) (-38663 14813) (-10086 -1688) (-10086 -18187) (-18335 -9938) (-1836 -9938) (-10086 -9938) (-38663 -9938) (-38663 -1688))
GALACTOSE-1P α-D-galactose 1-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((4508 -2475) (0 -3300) (1429 0) (0 -825) (2858 -825) (3683 -3300) (3683 -1650) (0 -2475) (1429 -2475) (2858 -2475) (1429 -825) (714 -1238) (2143 -1238) (714 -2062) (2143 -2062) (3683 -2475)) ((7650 -4200) (0 -5600) (2425 0) (0 -1400) (4850 -1400) (6250 -5600) (6250 -2800) (0 -4200) (2425 -4200) (4850 -4200) (2425 -1400) (1212 -2100) (3637 -2100) (1212 -3500) (3637 -3500) (6250 -4200))
GLC-1-P α-D-glucose 1-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((4475 -3300) (0 -2266) (2227 0) (798 -825) (3656 -825) (4481 -1650) (5306 -2475) (798 -2475) (2227 -2475) (3656 -2475) (2227 -825) (1513 -1238) (2942 -1238) (1513 -2062) (2942 -2062) (4481 -2475)) ((7594 -5600) (0 -3845) (3779 0) (1354 -1400) (6204 -1400) (7604 -2800) (9004 -4200) (1354 -4200) (3779 -4200) (6204 -4200) (3779 -1400) (2567 -2100) (4992 -2100) (2567 -3500) (4992 -3500) (7604 -4200))
MANNOSE-1P α-D-mannose 1-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((3683 -3300) (0 -3300) (1429 0) (0 -825) (2858 -825) (3683 -1650) (4508 -2475) (0 -2475) (1429 -2475) (2858 -2475) (1429 -825) (714 -1238) (2143 -1238) (714 -2062) (2143 -2062) (3683 -2475)) ((6250 -5600) (0 -5600) (2425 0) (0 -1400) (4850 -1400) (6250 -2800) (7650 -4200) (0 -4200) (2425 -4200) (4850 -4200) (2425 -1400) (1212 -2100) (3637 -2100) (1212 -3500) (3637 -3500) (6250 -4200))
FRU1P fructose-1-phosphate ATOM-CHARGES ((6 -1) (5 -1)) NIL
FRUCTOSE-16-DIPHOSPHATE fructose-1,6-bisphosphate ATOM-CHARGES ((9 -1) (8 -1) (7 -1) (6 -1)) NIL
FRUCTOSE-6P D-fructose-6-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((830 -1711) (5002 -2408) (2376 0) (4170 0) (4726 -1707) (0 -2525) (847 -3361) (4196 -2237) (1821 -1707) (1649 -2514) (3273 -1937) (2860 -668) (2606 -1452) (3685 -668) (3941 -1452) (825 -2536)) ((1409 -2904) (8489 -4087) (4032 0) (7077 0) (8019 -2897) (0 -4285) (1438 -5704) (7120 -3796) (3090 -2897) (2799 -4266) (5554 -3287) (4854 -1133) (4422 -2464) (6254 -1133) (6687 -2464) (1400 -4304))
MANNOSE-6P D-mannose-6-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((836 -2918) (5222 -2475) (5222 -825) (3793 0) (2364 -825) (824 -1268) (0 -2080) (2364 -2475) (1649 -2062) (3793 -2475) (4507 -2062) (4507 -1238) (3793 -825) (3078 -1238) (3078 -2062) (825 -2093)) ((1418 -4951) (8861 -4200) (8861 -1400) (6436 0) (4011 -1400) (1398 -2151) (0 -3530) (4011 -4200) (2799 -3500) (6436 -4200) (7649 -3500) (7649 -2100) (6436 -1400) (5224 -2100) (5224 -3500) (1400 -3551))
ALPHA-GLC-6-P α-D-glucose 6-phosphate ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((819 -1248) (5201 -2480) (5202 -830) (3770 0) (2350 -832) (820 -2888) (0 -2068) (2352 -2479) (1641 -2068) (3772 -2479) (4491 -2068) (4491 -1239) (3772 -820) (3062 -1239) (3062 -2068) (820 -2068)) ((1394 -2124) (8848 -4220) (8851 -1413) (6414 0) (3998 -1416) (1395 -4914) (0 -3519) (4001 -4217) (2792 -3519) (6418 -4217) (7641 -3519) (7641 -2108) (6418 -1395) (5209 -2108) (5209 -3519) (1395 -3519))
GLC-6-P β-D-glucose-6-phosphate ATOM-CHARGES ((15 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((29855 35325) (29855 43620) (36960 47813) (44156 43620) (44156 35325) (36960 31223) (22749 31223) (51250 31203) (36937 56018) (22731 47688) (51270 47708) (15644 35325) (7430 35325) (-774 35325) (7430 27120) (7419 43529)) ((27292 32292) (27292 39875) (33787 43708) (40365 39875) (40365 32292) (33787 28542) (20796 28542) (46850 28524) (33766 51208) (20779 43594) (46868 43612) (14301 32292) (6792 32292) (-708 32292) (6792 24792) (6782 39792))
D-RIBULOSE-1-P D-ribulose-1-phosphate ATOM-CHARGES ((12 -1) (10 -1)) NIL
DISPLAY-COORDS-2D ((-11760 4037) (-20186 -4037) (-1756 -20099) (-1756 -11674) (-10531 20186) (-11760 11936) (-11849 -11674) (-20186 20186) (-11760 -4037) (-1756 -3335) (-20186 4037) (6669 -11674) (-20186 -11674) (-20186 11936)) ((-5826 2000) (-10000 -2000) (-870 -9957) (-870 -5783) (-5217 10000) (-5826 5913) (-5870 -5783) (-10000 10000) (-5826 -2000) (-870 -1652) (-10000 2000) (3304 -5783) (-10000 -5783) (-10000 5913))
DEOXY-RIBOSE-1P deoxyribose-1-phosphate ATOM-CHARGES ((8 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((14803 -7195) (22488 -14878) (-22563 -3202) (14803 -14878) (-14878 -8851) (-4483 -2902) (5988 -8851) (14803 -22563) (-10886 -16762) (5988 -14878) (-14878 -3202) (-10886 -21358) (1997 -16762)) ((6561 -3189) (9967 -6594) (-10000 -1419) (6561 -6594) (-6594 -3923) (-1987 -1286) (2654 -3923) (6561 -10000) (885 -5392) (2654 -1887) (-4825 -7429) (2654 -6594) (-6594 -1419) (-4825 -9466) (885 -7429) (-4825 -5392) (-6594 -5960) (885 -9466))
STRUCTURE-BONDS ((12 9 1) (11 5 1) (10 4 1) (9 13 1) (8 4 1) (7 13 1) (7 10 1) (6 7 1) (5 9 1) (5 6 1) (3 11 1) (2 4 1) (1 4 2)) ((18 15 1) (17 5 1) (16 11 1) (14 11 1) (13 5 1) (12 4 1) (11 15 1) (10 7 1) (9 15 1) (8 4 1) (7 15 1) (7 12 1) (6 7 1) (5 11 1) (5 6 1) (3 13 1) (2 4 1) (1 4 2))
STRUCTURE-ATOMS (O O O P C O C O C O C O C) (O O O P C O C O H H C O C O C H H H)
RIBOSE-1P α-D-ribose-1-phosphate ATOM-CHARGES ((4 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((13783 -6699) (20938 -13853) (5575 -13853) (13783 -21008) (13783 -13853) (-1569 -9728) (-8244 -14577) (-14918 -9728) (-12369 -1882) (-4119 -1882) (-22063 -13853) (-18202 3952) (1715 3952) (-29207 -9728)) ((6561 -3189) (9967 -6594) (-6594 -1419) (2654 -3923) (-4825 -7429) (2654 -6594) (885 -7429) (6561 -10000) (-10000 -1419) (2654 -1887) (-6594 -3923) (6561 -6594) (-4825 -9466) (885 -9466) (-1987 -1286) (-4825 -5392) (-6594 -5960) (885 -5392))
STRUCTURE-BONDS ((5 3 1) (4 5 1) (2 5 1) (1 5 2) (3 6 1 :DOWN) (10 6 1) (7 6 1) (7 8 1) (8 9 1) (9 10 1) (8 11 1 :UP) (12 9 1 :DOWN) (13 10 1 :DOWN) (11 14 1)) ((18 7 1) (17 11 1) (16 5 1) (15 4 1) (14 7 1) (13 5 1) (12 6 1) (11 5 1) (11 15 1) (10 4 1) (9 3 1) (8 12 1) (6 4 1) (5 7 1) (4 7 1) (3 11 1) (2 12 1) (1 12 2))
STRUCTURE-ATOMS (O O O O P C O C C C C O O O) (O O C C C O C O O H C P O O O H H H)
ARABINOSE-5P D-arabinose 5-phosphate ATOM-CHARGES ((5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((-1210 1243) (-364 1243) (-1210 -1221) (1449 -1221) (592 -2079) (-364 2068) (592 -1221) (592 -364) (-320 -1221) (-1210 429) (-2079 429) (-1210 2068) (-1210 -396) (-2068 -396)) ((-5822 5979) (-1749 5979) (-5822 -5875) (6971 -5875) (2846 -10000) (-1749 9948) (2846 -5875) (2846 -1749) (-1540 -5875) (-5822 2063) (-10000 2063) (-5822 9948) (-5822 -1906) (-9948 -1906))
DEOXYXYLULOSE-5P 1-deoxy-D-xylulose 5-phosphate ATOM-CHARGES ((13 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((-188280 -1980) (-116840 -43230) (-45400 -1980) (26050 -43230) (97500 -1980) (168930 -43230) (240380 -1980) (-116840 -125730) (-45400 80520) (26050 -125730) (281630 -73430) (199130 69470) (311830 39270)) ((-45411 56039) (50725 100000) (-45411 -21739) (-45411 -60386) (50725 11594) (966 17391) (8696 56039) (966 -60386) (95169 56039) (-45411 -99517) (50725 56039) (-45411 17391) (-100000 -21739))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (2 8 2) (3 9 1 :DOWN) (4 10 1 :DOWN) (7 11 1) (7 12 2) (7 13 1)) ((13 3 1) (12 1 1) (10 4 1) (9 11 1) (8 4 2) (7 11 1) (6 12 1) (5 11 2) (4 3 1) (3 12 1) (2 11 1) (1 7 1))
STRUCTURE-ATOMS (C C C C C O P O O O O O O) (C O C C O O O O O C P C O)
RIBOSE-5P D-ribose-5-phosphate ATOM-CHARGES ((4 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((1843 2629) (-12446 2629) (-19590 6754) (-16570 -4516) (-5302 -1496) (-8321 9774) (16132 2629) (23276 -1496) (8988 -1496) (30421 2629) (23276 -9746) (8988 -9746) (16132 10879) (30421 10879)) ((1843 2629) (-12446 2629) (-19591 6754) (-16571 -4516) (-5302 -1496) (-8321 9774) (16132 2629) (23277 -1496) (8988 -1496) (30422 2629) (23277 -9746) (8988 -9746) (16132 10879) (30422 10879))
XYLULOSE-5-PHOSPHATE D-xylulose-5-phosphate ATOM-CHARGES ((14 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-25093 -2583) (-17949 -6708) (-10805 -2583) (-3660 -6708) (3485 -2583) (10629 -6708) (17773 -2583) (-10805 5667) (-3660 -14958) (3485 5667) (26023 -2583) (34273 -2583) (26023 5667) (26023 -10833)) ((-27961 6415) (617 6415) (-20816 2290) (-13673 6415) (-6528 2290) (20739 581) (22050 10540) (10781 13559) (-6528 -5960) (-13673 14665) (-20816 -5960) (-35106 2290) (7761 2290) (14906 6415))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (3 8 2) (4 9 1 :UP) (5 10 1 :UP) (7 11 1) (11 12 1) (11 13 2) (11 14 1)) ((12 1 1) (1 3 1) (3 4 1) (4 5 1) (5 2 1) (2 13 1) (13 14 1) (14 7 1) (14 6 1) (14 8 2) (3 11 2) (10 4 1 :DOWN) (9 5 1 :DOWN))
STRUCTURE-ATOMS (O C C C C C O O O O P O O O) (C C C C C O O O O O O O O P)
RIBULOSE-5P D-ribulose-5-phosphate ATOM-CHARGES ((13 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-28987 381) (-409 381) (14985 -3744) (-7554 -3744) (-14699 381) (-21842 -3744) (-36132 -3744) (-21842 -11994) (-14699 8631) (-7554 -11994) (6735 -3744) (14985 -11994) (23234 -3744) (14985 4506)) ((-28988 381) (-409 381) (14985 -3744) (-7554 -3744) (-14699 381) (-21843 -3744) (-36133 -3744) (-21843 -11994) (-14699 8631) (-7554 -11994) (6735 -3744) (14985 -11994) (23235 -3744) (14985 4506))
N-ACETYL-D-GLUCOSAMINE-6-P N-acetyl-D-glucosamine-6-phosphate ATOM-CHARGES ((8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((5936 0) (4507 0) (838 -3315) (5222 -2888) (2364 -1238) (3793 -412) (823 -1665) (0 -2508) (2364 -2888) (5222 -1238) (1649 -2475) (3793 -2888) (5222 -412) (4507 -2475) (3078 -2475) (3078 -1650) (3793 -1238) (4507 -1650) (825 -2490)) ((10074 0) (7649 0) (1422 -5626) (8862 -4900) (4012 -2100) (6437 -700) (1397 -2826) (0 -4256) (4012 -4900) (8862 -2100) (2799 -4200) (6437 -4900) (8862 -700) (7649 -4200) (5224 -4200) (5224 -2800) (6437 -2100) (7649 -2800) (1400 -4226))
TREHALOSE-6P trehalose 6-phosphate ATOM-CHARGES ((26 -1) (25 -1)) NIL
DISPLAY-COORDS-2D ((357980 361160) (357980 443950) (287070 485800) (215260 443950) (215260 361160) (287070 320220) (428890 320220) (287300 567670) (429080 484550) (111710 300470) (144270 464280) (499790 361160) (-141460 361160) (-141460 443950) (-70560 485800) (1260 443950) (1260 361160) (-70560 320220) (-212370 320220) (-70780 567670) (-212560 484550) (62690 523400) (-283280 361160) (581320 361160) (663190 361160) (581320 279280) (580970 443040)) ((327920 330830) (327920 406670) (262960 445000) (197180 406670) (197180 330830) (262960 293330) (392870 293330) (263170 520000) (393050 443860) (102330 275240) (132150 425290) (457820 330830) (-129580 330830) (-129580 406670) (-64630 445000) (1150 406670) (1150 330830) (-64630 293330) (-194540 293330) (-64840 520000) (-194710 443860) (57430 479450) (-259490 330830) (532500 330830) (607500 330830) (532500 255830) (532180 405830))
NICOTINAMIDE_RIBOSE nicotinamide riboside AROMATIC-RINGS NIL (3 18 11 4 14 15)
ATOM-CHARGES (12 1) (15 1)
DISPLAY-COORDS-2D ((-1097 8557) (-11805 -4608) (2326 -12858) (16807 18212) (16807 23390) (5924 23302) (-18212 -25321) (-4783 -16895) (12682 13648) (-5047 17071) (2326 -4608) (-5047 -570) (-1097 13648) (-11805 -12858) (25233 23390) (-25321 -12331) (-18212 -16895) (12682 8557)) ((-4333 33795) (-19931 87522) (-46620 -18198) (9185 -50780) (66378 71924) (66378 92374) (66378 51820) (-4333 13692) (23397 92028) (-71924 -100000) (-18891 -66724) (50087 53899) (-19931 67418) (9185 -18198) (-19931 -2253) (-4333 53899) (50087 13692) (-46620 -50780) (99653 92374) (-100000 -48700) (-71924 -66724) (50087 33795))
STRUCTURE-BONDS ((18 1 1) (17 14 1) (16 17 1) (15 5 1) (14 2 2) (13 1 1) (12 11 2) (12 10 1) (11 3 1) (10 1 1) (9 18 1) (8 14 1) (7 17 2) (6 10 1) (5 4 1) (4 18 1) (4 6 1) (3 8 2) (2 12 1)) ((22 1 1) (21 18 1) (20 21 1) (19 6 1) (18 3 :AROMATIC) (17 22 1) (16 1 1) (15 14 :AROMATIC) (15 13 1) (14 4 :AROMATIC) (13 1 1) (12 22 1) (11 18 :AROMATIC) (10 21 2) (9 13 1) (8 1 1) (7 5 1) (6 5 1) (5 22 1) (5 9 1) (4 11 :AROMATIC) (3 15 :AROMATIC) (2 13 1))
STRUCTURE-ATOMS (C C C C C O O C O C C N O C O N C C) (C H C C C C H H O O C O C C N O H C O N C C)
GALACTOSAMINE galactosamine DISPLAY-COORDS-2D ((-70410 32000) (71120 113080) (-710 -9250) (142950 -9250) (-72540 -133000) (-710 -91750) (-72540 -214070) (71830 -127310) (71120 32000) (-143670 -91750) (-214070 -132290) (213360 31290)) ((-32890 14950) (33223 52824) (-332 -4319) (66777 -4319) (-33887 -62126) (-332 -42857) (-33887 -100000) (33555 -59468) (33223 14950) (-67110 -42857) (-100000 -61794) (99668 14618))
CPD-5861 2-deoxy-D-galactose DISPLAY-COORDS-2D ((-2956 -11362) (-10101 -7237) (-10101 1013) (-2956 5138) (4189 1013) (4189 -7237) (11333 -11362) (-2956 13388) (-17246 5138) (-17246 -11362) (-24390 -7237)) ((-35313 -16063) (-42457 -11938) (-42457 -3687) (-35313 438) (-28168 -3687) (-28168 -11938) (-21023 438) (-35313 -24313) (-28168 -28438) (-49602 438) (-49602 -16063))
STRUCTURE-BONDS ((1 2 1) (1 6 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 1) (4 8 1 :UP) (3 9 1 :UP) (2 10 1 :UP) (10 11 1)) ((8 9 1) (5 7 1 :DOWN) (2 11 1 :DOWN) (3 10 1 :UP) (1 8 1 :UP) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 6 1) (1 2 1))
STRUCTURE-ATOMS (O C C C C C O O O C O) (C C C C C O O C O O O)
MANNOSE D-mannose DISPLAY-COORDS-2D ((24638 -5210) (17493 -1085) (17493 7165) (24638 11290) (31782 7165) (31782 -1085) (38927 -5210) (38927 11290) (24638 19540) (10348 11290) (10348 -5210) (3204 -1085)) ((-30668 -17875) (-37813 -13750) (-23523 -13750) (-16378 -17875) (-9234 -13750) (-2089 -17875) (-44957 -17875) (-52102 -13750) (-30668 -26125) (-16378 -26125) (-23523 -5500) (-37813 -5500))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (1 6 1) (6 7 1) (5 8 1 :UP) (4 9 1 :UP) (3 10 1 :DOWN) (2 11 1 :UP) (11 12 1)) ((2 1 1) (1 3 1) (2 7 1) (3 4 1) (4 5 1) (5 6 2) (7 8 1) (1 9 1 :UP) (3 11 1 :UP) (2 12 1 :DOWN) (4 10 1 :DOWN))
STRUCTURE-ATOMS (O C C C C C O O O O C O) (C C C C C O C O O O O O)
ALPHA-D-GALACTOSE α-D-galactose DISPLAY-COORDS-2D ((0 -3300) (2858 -2475) (2858 -825) (1429 0) (0 -825) (0 -2475) (1429 -2475) (2143 -2062) (2143 -1238) (1429 -825) (714 -1238) (714 -2062)) ((0 -5600) (4850 -4200) (4850 -1400) (2425 0) (0 -1400) (0 -4200) (2425 -4200) (3637 -3500) (3637 -2100) (2425 -1400) (1212 -2100) (1212 -3500))
GALACTOSE β-D-galactose DISPLAY-COORDS-2D ((0 -3300) (2858 -2475) (2858 -825) (1429 0) (0 -825) (0 -2475) (1429 -2475) (2143 -2062) (2143 -1238) (1429 -825) (714 -1238) (714 -2062)) ((0 -5600) (4850 -4200) (4850 -1400) (2425 0) (0 -1400) (0 -4200) (2425 -4200) (3637 -3500) (3637 -2100) (2425 -1400) (1212 -2100) (1212 -3500))
ALPHA-GLUCOSE α-D-glucose DISPLAY-COORDS-2D ((33633 -2420) (33633 14127) (19247 22379) (4999 14129) (19246 -2420) (-1336 2918) (26463 1706) (26463 9956) (19246 14129) (12078 9957) (12078 1707) (4999 -2419)) ((30506 -2195) (30506 12814) (17458 20298) (4534 12815) (17457 -2195) (-1212 2647) (24003 1547) (24003 9030) (17457 12815) (10955 9031) (10955 1548) (4534 -2194))
GLC β-D-glucose DISPLAY-COORDS-2D ((0 -2475) (3683 -2475) (3683 -825) (2254 0) (825 -825) (825 -2475) (2254 -2475) (2968 -2062) (2968 -1238) (2254 -825) (1539 -1238) (1539 -2062)) ((0 -4200) (6250 -4200) (6250 -1400) (3825 0) (1400 -1400) (1400 -4200) (3825 -4200) (5037 -3500) (5037 -2100) (3825 -1400) (2612 -2100) (2612 -3500))
CPD-3607 L-glucose DISPLAY-COORDS-2D ((0 -2475) (3683 -2475) (3683 -825) (2254 0) (825 -825) (825 -2475) (2254 -2475) (2968 -2062) (2968 -1238) (2254 -825) (1539 -1238) (1539 -2062)) ((0 -4200) (6250 -4200) (6250 -1400) (3825 0) (1400 -1400) (1400 -4200) (3825 -4200) (5037 -3500) (5037 -2100) (3825 -1400) (2612 -2100) (2612 -3500))
CPD4FS-6 L-gulose DISPLAY-COORDS-2D ((5003 -4125) (-9303 4125) (11936 -9128) (-16500 8162) (-9303 -4125) (-2194 16412) (-16500 -16500) (12112 8162) (-2194 8162) (-16500 -8250) (5003 4125) (-2194 -8250)) ((0.30319142 -0.25) (-0.5638298 0.25) (0.72340417 -0.55319154) (-1.0 0.49468076) (-0.5638298 -0.25) (-0.13297874 0.99468076) (-1.0 -1.0) (0.7340425 0.49468076) (-0.13297874 0.49468076) (-1.0 -0.5) (0.30319142 0.25) (-0.13297874 -0.5))
D-XYLULOSE D-xylulose DISPLAY-COORDS-2D ((-332620 -42830) (-261180 -1580) (-189730 -42830) (-118290 -1580) (-46850 -42830) (24600 -1580) (96050 -42830) (-189730 -125330) (-118290 80920) (-46850 -125330)) ((-332630 -42830) (-261190 -1580) (-189740 -42830) (-118290 -1580) (-46850 -42830) (24600 -1580) (96050 -42830) (-189740 -125330) (-118290 80920) (-46850 -125330))
XYLOSE D-xylose DISPLAY-COORDS-2D ((0 -825) (2858 -2475) (1429 0) (2858 -825) (714 -2062) (1429 -2475) (714 -1238) (2143 -2062) (1429 -825) (2143 -1238)) ((0 -1400) (4850 -4200) (2425 0) (4850 -1400) (1212 -3500) (2425 -4200) (1212 -2100) (3637 -3500) (2425 -1400) (3637 -2100))
CPD-9004 β-D-apiofuranosyl-(1->6)-D-glucose DISPLAY-COORDS-2D ((-8438 -14188) (-15582 -10063) (-15582 -1812) (-1293 -1812) (-1293 -10063) (7701 8457) (10250 16302) (18500 16302) (21049 8457) (5852 -14188) (-8438 -22438) (-22727 -14188) (-22727 2313) (-8438 2313) (14375 3607) (23349 22977) (5401 22977) (26648 15012) (31839 21423) (5852 2313) (479 8720)) ((-8438 -14188) (-15582 -10063) (-15582 -1812) (-1293 -1812) (-1293 -10063) (7701 8457) (10250 16302) (18500 16302) (21049 8457) (5852 -14188) (-8438 -22438) (-22727 -14188) (-22727 2313) (-8438 2313) (14375 3607) (23349 22977) (5401 22977) (26648 15012) (31840 21423) (5852 2313) (479 8720))
STRUCTURE-BONDS ((20 21 1) (4 20 1 :DOWN) (1 2 1) (1 5 1) (2 3 1) (3 14 1) (14 4 1) (4 5 1) (15 6 1) (15 9 1) (6 7 1) (7 8 1) (8 9 1) (1 11 1 :UP) (2 12 1 :DOWN) (5 10 1 :DOWN) (3 13 1 :UP) (7 17 1 :UP) (8 16 1 :UP) (8 18 1 :DOWN) (6 21 1 :DOWN) (18 19 1)) ((20 21 1) (4 20 1 :DOWN) (1 2 1) (1 5 1) (2 3 1) (3 14 1) (14 4 1) (4 5 1) (15 6 1) (15 9 1) (6 7 1) (7 8 1) (8 9 1) (1 11 1 :UP) (2 12 1 :DOWN) (5 10 1 :DOWN) (3 13 1 :UP) (7 17 1 :UP) (8 16 1 :UP) (8 18 1) (6 21 1 :DOWN) (18 19 1))
MELIBIOSE melibiose DISPLAY-COORDS-2D ((-37144 -3188) (-37144 5063) (-29999 9188) (-22854 5063) (-22854 -3188) (-44288 -7313) (-1421 -32062) (-8566 -19687) (-1421 -15562) (5723 -19687) (5723 -27937) (-15711 -15563) (-44288 -15563) (-29999 -7313) (-44288 9188) (-29999 17437) (-15711 9188) (-15711 -7313) (-1421 -7312) (12868 -15563) (12868 -32062) (-1421 -40312) (-8566 -27937)) ((-37145 -3188) (-37145 5063) (-30000 9188) (-22855 5063) (-22855 -3188) (-44289 -7313) (-1421 -32063) (-8566 -19688) (-1421 -15562) (5723 -19688) (5723 -27938) (-15711 -15563) (-44289 -15563) (-30000 -7313) (-44289 9188) (-30000 17438) (-15711 9188) (-15711 -7313) (-1421 -7312) (12868 -15563) (12868 -32063) (-1421 -40313) (-8566 -27938))
SUCROSE sucrose DISPLAY-COORDS-2D ((49758 3380) (43314 8530) (54296 -3511) (54908 9823) (42870 -1158) (35631 5523) (62251 -1324) (62630 6918) (52722 17779) (43354 -9394) (34393 -2633) (29186 10673) (68695 -6474) (69519 11455) (26711 -5640) (21504 7667) (30424 18830) (67457 -14630) (20266 -489) (25473 -13795) (15059 12817) (12583 -3496) (17790 -16801)) ((49761 3380) (43316 8530) (54299 -3511) (54911 9824) (42872 -1158) (35633 5523) (62254 -1324) (62633 6918) (52725 17780) (43356 -9395) (34395 -2633) (29188 10674) (68699 -6474) (69523 11456) (26712 -5640) (21505 7667) (30426 18831) (67461 -14631) (20267 -489) (25474 -13796) (15060 12818) (12584 -3496) (17791 -16802))
TREHALOSE trehalose DISPLAY-COORDS-2D ((356990 360160) (356990 442720) (286270 484450) (214660 442720) (214660 360160) (286270 319330) (427700 319330) (286500 566090) (427890 483210) (111400 299640) (143870 462990) (498400 360160) (-141070 360160) (-141070 442720) (-70360 484450) (1260 442720) (1260 360160) (-70360 319330) (-211780 319330) (-70580 566090) (-211970 483210) (62520 521950) (-282490 360160)) ((357980 361160) (357980 443950) (287070 485800) (215260 443950) (215260 361160) (287070 320220) (428890 320220) (287300 567670) (429080 484550) (111710 300470) (144270 464280) (499790 361160) (-141460 361160) (-141460 443950) (-70560 485800) (1260 443950) (1260 361160) (-70560 320220) (-212370 320220) (-70780 567670) (-212560 484550) (62690 523400) (-283280 361160))
CPD-8066 ajugose DISPLAY-COORDS-2D ((624300 750190) (596930 672360) (514450 674350) (558750 800270) (490860 753410) (643790 604480) (703350 773780) (464370 608810) (496100 532650) (508150 1063810) (573750 1113840) (649880 1082040) (660400 1000220) (594810 950190) (518680 981980) (605340 868360) (736530 968420) (715470 1132080) (563220 1195660) (432030 1095600) (215080 1215200) (213500 1297680) (284130 1340300) (356360 1300430) (357950 1217950) (287310 1175330) (430180 1178080) (427000 1343050) (282550 1422790) (141270 1337550) (144440 1172580) (77970 1221430) (-70140 1061100) (-140230 1104620) (-137590 1187080) (-64860 1226010) (5230 1182490) (2590 1100040) (-62210 1308470) (-207680 1230600) (-212970 1065680) (-72790 978640) (-149070 947210) (-77140 741130) (-148500 699710) (-220040 740800) (-220230 823300) (-148880 864710) (-77330 823630) (-291770 864380) (-291390 699380) (-148300 617220) (-5600 700040) (-5410 617560) (200810 546040) (189000 464380) (112380 433790) (47580 484850) (59390 566500) (136010 597090) (-29040 454250) (100570 352140) (253800 413330) (277430 576630) (342230 525570) (490670 846860) (490670 929360)) ((624300 750200) (596930 672370) (514450 674360) (558750 800280) (490860 753420) (643790 604480) (703360 773790) (464370 608810) (496100 532650) (508150 1063820) (573750 1113850) (649880 1082050) (660410 1000230) (594810 950200) (518680 981990) (605340 868370) (736540 968430) (715480 1132090) (563220 1195670) (432030 1095610) (215080 1215210) (213500 1297690) (284130 1340310) (356360 1300440) (357950 1217960) (287310 1175340) (430180 1178090) (427000 1343060) (282550 1422800) (141270 1337560) (144440 1172590) (77970 1221440) (-70140 1061110) (-140230 1104630) (-137590 1187090) (-64860 1226020) (5230 1182500) (2590 1100050) (-62210 1308480) (-207680 1230610) (-212970 1065690) (-72790 978650) (-149070 947220) (-77140 741140) (-148500 699720) (-220040 740810) (-220230 823310) (-148880 864720) (-77330 823640) (-291770 864390) (-291390 699390) (-148300 617220) (-5600 700050) (-5410 617560) (200810 546040) (189000 464380) (112380 433790) (47580 484850) (59390 566500) (136010 597090) (-29040 454250) (100570 352140) (253800 413330) (277430 576630) (342230 525570) (490670 846870) (490670 929370))
CPD-8065 verbascose DISPLAY-COORDS-2D ((624290 750190) (596920 672360) (514450 674350) (558750 800270) (490860 753410) (643780 604470) (703350 773780) (464370 608800) (496100 532650) (508150 1063810) (573740 1113840) (649870 1082040) (660400 1000220) (594800 950190) (518680 981980) (605330 868360) (736530 968420) (715470 1132080) (563220 1195660) (432030 1095600) (203360 1169810) (184950 1250230) (245390 1306390) (324240 1282120) (342650 1201690) (282210 1145540) (421500 1177430) (384680 1338270) (226980 1386810) (106100 1274500) (142920 1113660) (64070 1137930) (-23060 937800) (-103560 955840) (-128190 1034580) (-72310 1095280) (8190 1077230) (32820 998500) (-96940 1174010) (-208700 1052620) (-159440 895140) (1570 859060) (-54310 798360) (97900 641920) (50710 574250) (-31490 581280) (-66500 655990) (-19300 723660) (62900 716620) (-148700 663030) (-78690 513630) (85710 499550) (180100 634880) (215110 560190) (490670 929360) (490670 846860)) ((624300 750200) (596930 672370) (514450 674360) (558750 800280) (490860 753420) (643790 604480) (703360 773790) (464370 608810) (496100 532650) (508150 1063820) (573750 1113850) (649880 1082050) (660410 1000230) (594810 950200) (518680 981990) (605340 868370) (736540 968430) (715480 1132090) (563220 1195670) (432030 1095610) (203360 1169820) (184950 1250240) (245390 1306400) (324240 1282130) (342650 1201700) (282210 1145550) (421500 1177440) (384680 1338280) (226980 1386820) (106100 1274510) (142920 1113670) (64070 1137940) (-23060 937810) (-103560 955850) (-128190 1034590) (-72310 1095290) (8190 1077240) (32820 998510) (-96940 1174020) (-208700 1052630) (-159440 895150) (1570 859070) (-54310 798370) (97900 641930) (50710 574260) (-31490 581290) (-66500 656000) (-19300 723670) (62900 716630) (-148700 663040) (-78690 513630) (85710 499550) (180100 634890) (215110 560190) (490670 929370) (490670 846870))
CPD-170 stachyose DISPLAY-COORDS-2D ((663540 893390) (666500 810940) (589010 782650) (584220 916050) (538150 847610) (734940 764870) (728510 944240) (566350 703320) (623720 644030) (440810 1142860) (483580 1213400) (566060 1211630) (605770 1139320) (562990 1068770) (480510 1070540) (602700 996450) (688250 1137540) (608840 1282190) (443880 1285730) (358320 1144630) (118340 1130130) (71820 1198260) (107550 1272630) (189820 1278860) (236350 1210720) (200610 1136360) (318610 1216940) (225560 1353210) (61030 1340760) (-10450 1192030) (82610 1055770) (340 1049540) (-7610 831420) (-89140 818790) (-140840 883080) (-111010 960000) (-29490 972620) (22220 908330) (-162720 1024290) (-222370 870450) (-118970 741870) (44090 767120) (14260 690210) (503820 934530) (479620 1013400)) ((663530 893380) (666490 810930) (589000 782640) (584210 916040) (538140 847600) (734930 764860) (728500 944230) (566340 703310) (623710 644020) (440800 1142850) (483570 1213390) (566050 1211620) (605760 1139310) (562980 1068760) (480500 1070530) (602690 996440) (688240 1137530) (608830 1282170) (443870 1285710) (358320 1144620) (118340 1130120) (71820 1198250) (107550 1272610) (189820 1278840) (236350 1210710) (200610 1136350) (318610 1216930) (225560 1353190) (61030 1340740) (-10450 1192020) (82610 1055760) (340 1049530) (-7610 831410) (-89140 818780) (-140840 883070) (-111010 959990) (-29490 972610) (22220 908320) (-162720 1024280) (-222370 870440) (-118970 741860) (44090 767110) (14260 690200) (503810 934520) (479610 1013390))
6G-KESTOTETRAOSE 6G-kestotriose DISPLAY-COORDS-2D ((533690 45280) (455180 70520) (600620 -3000) (558930 123820) (485430 -21640) (356310 55230) (667200 45710) (641460 124100) (510220 190390) (343930 -26330) (291850 106740) (733250 13110) (689730 190970) (267110 -56400) (215040 76670) (304230 188290) (751780 -64800) (202660 -4890) (231450 -137960) (150600 128180) (125840 -34960) (352750 -409240) (286000 -360740) (419500 -360740) (490950 -401990) (394000 -282290) (311490 -282290) (512290 -481680) (452340 -223960) (270240 -210850) (199220 -281700) (244760 -432190) (244760 -514670) (506790 -101330)) ((533660 45280) (455160 70520) (600580 -3000) (558900 123820) (485410 -21640) (356290 55230) (667160 45710) (641420 124100) (510200 190380) (343910 -26330) (291830 106740) (733210 13110) (689690 190960) (267090 -56400) (215020 76670) (304210 188280) (751740 -64800) (202640 -4890) (231430 -137960) (150600 128180) (125840 -34960) (352730 -409220) (285980 -360720) (419480 -360720) (490930 -401970) (393980 -282270) (311470 -282270) (512270 -481660) (452320 -223940) (270220 -210830) (199200 -281680) (244740 -432170) (244740 -514650))
STRUCTURE-BONDS ((19 31 1) (32 33 1) (27 30 1 :DOWN) (26 29 1 :UP) (27 26 1) (25 28 1) (24 25 1 :DOWN) (26 24 1) (23 32 1 :UP) (23 31 1 :DOWN) (23 27 1) (22 24 1) (22 23 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (7 8 1) (15 18 1) (1 3 1) (5 34 1)) ((19 31 1) (32 33 1) (27 30 1 :DOWN) (26 29 1 :UP) (27 26 1) (25 28 1) (24 25 1 :DOWN) (26 24 1) (23 32 1 :UP) (23 31 1) (23 27 1) (22 24 1) (22 23 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (7 8 1) (15 18 1) (1 3 1))
STRUCTURE-ATOMS (C O O C C C C C O O C C O C C O O C C O O O C C C C C O O O O C O O) (C O O C C C C C O O C C O C C O O C C O O O C C C C C O O O O C O)
CPD-2281 6G,6-kestotetraose DISPLAY-COORDS-2D ((49049 -42200) (15410 -49049) (-26891 -56703) (-36358 -61940) (-74429 -62142) (62947 -34344) (-2518 -40186) (-2921 -32934) (-16014 -75436) (2317 -29509) (68386 -37567) (-60128 -60128) (-45826 -60732) (65969 -43207) (-32733 -71206) (-71609 -66774) (-53681 -73623) (53480 -33942) (-36358 -56300) (-9165 -65566) (-60128 -55091) (62545 -41394) (3928 -49854) (48041 -52272) (13999 -28704) (56501 -48646) (42602 -58516) (3323 -57509) (2317 -37567) (-64760 -72213) (-78458 -58919) (36560 -34546) (14201 -23064) (-55293 -66774) (-22661 -71407) (78256 -35754) (20849 -38574) (-23467 -64156) (-52272 -63351) (53480 -27495) (-40387 -64559) (-68184 -61134) (-48243 -78458) (-26488 -51466) (-67983 -66372)) ((62516 -53787) (19641 -62516) (-34275 -72272) (-46341 -78947) (-94865 -79204) (80231 -43774) (-3209 -51220) (-3723 -41977) (-20411 -96149) (2953 -37612) (87163 -47882) (-76637 -76637) (-58408 -77407) (84082 -55071) (-41720 -90757) (-91271 -85109) (-68421 -93838) (68164 -43261) (-46341 -71759) (-11682 -83569) (-76637 -70218) (79718 -52760) (5006 -63543) (61232 -66624) (17843 -36585) (72015 -62003) (54300 -74583) (4236 -73299) (2953 -47882) (-82542 -92041) (-100000 -75096) (46598 -44031) (18100 -29397) (-70475 -85109) (-28883 -91014) (99743 -45571) (26573 -49166) (-29910 -81772) (-66624 -80745) (68164 -35045) (-51476 -82285) (-86906 -77920) (-61489 -100000) (-33761 -65597) (-86650 -84596))
BIFURCOSE 1,6-kestotetraose STRUCTURE-BONDS ((36 17 1 :DOWN) (44 45 1) (40 43 1 :DOWN) (39 42 1 :UP) (40 39 1) (38 41 1) (37 38 1 :DOWN) (39 37 1) (36 44 1 :UP) (36 40 1) (35 37 1) (35 36 1) (5 32 1) (28 31 1 :DOWN) (27 30 1 :UP) (26 29 1) (25 26 1 :DOWN) (24 33 1 :UP) (24 32 1 :DOWN) (27 25 1) (28 27 1) (24 28 1) (23 25 1) (23 24 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (19 22 1) (7 8 1) (15 18 1) (1 3 1) (33 34 1)) ((36 17 1) (44 45 1) (40 43 1 :DOWN) (39 42 1 :UP) (40 39 1) (38 41 1) (37 38 1 :DOWN) (39 37 1) (36 44 1 :UP) (36 40 1) (35 37 1) (35 36 1) (5 32 1) (28 31 1 :DOWN) (27 30 1 :UP) (26 29 1) (25 26 1 :DOWN) (24 33 1 :UP) (24 32 1) (27 25 1) (28 27 1) (24 28 1) (23 25 1) (23 24 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (19 22 1) (7 8 1) (15 18 1) (1 3 1) (33 34 1))
1-KESTOTRIOSE 1-kestotriose DISPLAY-COORDS-2D ((533730 45280) (455200 70520) (600650 -3000) (558970 123820) (485480 -21610) (356330 55230) (667230 45710) (641490 124100) (510270 190410) (343950 -26330) (291870 106740) (733280 13110) (689760 190990) (267130 -56400) (215050 76670) (304250 188310) (751810 -64800) (202670 -4890) (254750 -137960) (150600 128180) (125840 -34960) (177910 -168020) (601400 -326620) (534650 -278120) (668150 -278120) (739600 -319370) (642650 -199660) (560140 -199660) (760960 -399060) (700990 -141320) (518890 -128210) (427470 -149570) (493400 -349570) (493400 -432070)) ((533710 45280) (455190 70520) (600630 -3000) (558950 123820) (485470 -21610) (356320 55230) (667210 45710) (641470 124100) (510250 190400) (343940 -26330) (291860 106740) (733260 13110) (689740 190980) (267120 -56400) (215040 76670) (304240 188300) (751790 -64800) (202660 -4890) (254740 -137960) (150600 128180) (125840 -34960) (177900 -168010) (601380 -326610) (534630 -278110) (668130 -278110) (739580 -319360) (642630 -199650) (560120 -199650) (760940 -399050) (700970 -141320) (518870 -128210) (427460 -149570) (493390 -349560) (493390 -432060))
STRUCTURE-BONDS ((5 32 1) (28 31 1 :DOWN) (27 30 1 :UP) (26 29 1) (25 26 1 :DOWN) (24 33 1 :UP) (24 32 1 :DOWN) (27 25 1) (28 27 1) (24 28 1) (23 25 1) (23 24 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (19 22 1) (7 8 1) (15 18 1) (1 3 1) (33 34 1)) ((5 32 1) (28 31 1 :DOWN) (27 30 1 :UP) (26 29 1) (25 26 1 :DOWN) (24 33 1 :UP) (24 32 1) (27 25 1) (28 27 1) (24 28 1) (23 25 1) (23 24 1) (1 2 1 :DOWN) (1 4 1) (1 5 1 :UP) (6 2 1 :DOWN) (3 7 1) (4 8 1) (4 9 1 :DOWN) (6 10 1) (6 11 1) (7 12 1 :DOWN) (8 13 1 :UP) (14 10 1) (11 15 1) (11 16 1 :DOWN) (12 17 1) (18 14 1) (14 19 1 :UP) (15 20 1 :UP) (18 21 1 :DOWN) (19 22 1) (7 8 1) (15 18 1) (1 3 1) (33 34 1))
NYSTOSE 1,1-kestotetraose STRUCTURE-BONDS ((25 43 1) (42 43 1 :DOWN) (38 41 1 :DOWN) (38 37 1) (37 40 1 :UP) (36 39 1) (37 35 1) (35 36 1 :DOWN) (42 38 1) (42 44 1 :UP) (34 42 1) (34 35 1) (1 3 1) (15 18 1) (7 8 1) (19 22 1) (18 21 1 :DOWN) (15 20 1 :UP) (14 19 1 :UP) (18 14 1) (12 17 1) (11 16 1 :DOWN) (11 15 1) (14 10 1) (8 13 1 :UP) (7 12 1 :DOWN) (6 11 1) (6 10 1) (4 9 1 :DOWN) (4 8 1) (3 7 1) (6 2 1 :DOWN) (1 5 1 :UP) (1 4 1) (1 2 1 :DOWN) (23 24 1) (23 26 1) (24 29 1) (29 28 1) (28 26 1) (24 33 1 :DOWN) (24 25 1 :UP) (26 27 1 :DOWN) (27 30 1) (28 31 1 :UP) (29 32 1 :DOWN) (5 33 1) (44 45 1)) ((25 43 1) (42 43 1) (38 41 1 :DOWN) (38 37 1) (37 40 1 :UP) (36 39 1) (37 35 1) (35 36 1 :DOWN) (42 38 1) (42 44 1 :UP) (34 42 1) (34 35 1) (1 3 1) (15 18 1) (7 8 1) (19 22 1) (18 21 1 :DOWN) (15 20 1 :UP) (14 19 1 :UP) (18 14 1) (12 17 1) (11 16 1 :DOWN) (11 15 1) (14 10 1) (8 13 1 :UP) (7 12 1 :DOWN) (6 11 1) (6 10 1) (4 9 1 :DOWN) (4 8 1) (3 7 1) (6 2 1 :DOWN) (1 5 1 :UP) (1 4 1) (1 2 1 :DOWN) (23 24 1) (23 26 1) (24 29 1) (29 28 1) (28 26 1) (24 33 1) (24 25 1 :UP) (26 27 1 :DOWN) (27 30 1) (28 31 1 :UP) (29 32 1 :DOWN) (5 33 1) (44 45 1))
6-KESTOSE 6-kestotriose DISPLAY-COORDS-2D ((533760 45280) (455220 70520) (600680 -3000) (559000 123830) (356350 55230) (667260 45710) (641520 124110) (510300 190420) (343970 -26330) (291880 106750) (733320 13110) (689790 191000) (267140 -56400) (215060 76670) (304260 188320) (202680 -4890) (254760 -137970) (150610 128190) (125850 -34960) (177920 -168030) (1026130 2800) (959390 51300) (1092880 51300) (1164330 10050) (1067380 129760) (984880 129760) (1185690 -69640) (1125730 188100) (943630 201210) (838330 77210) (918140 -20150) (918140 -102660) (485500 -21610) (485500 -104120)) ((533730 45280) (455200 70520) (600650 -3000) (558970 123820) (356330 55230) (667230 45710) (641490 124100) (510270 190410) (343950 -26330) (291870 106740) (733280 13110) (689760 190990) (267130 -56400) (215050 76670) (304250 188310) (202670 -4890) (254750 -137960) (150600 128180) (125840 -34960) (177910 -168020) (1026080 2800) (959340 51300) (1092830 51300) (1164270 10050) (1067330 129750) (984830 129750) (1185630 -69640) (1125670 188090) (943580 201200) (838290 77210) (918090 -20150) (918090 -102650) (485480 -21610) (485480 -104110))
STRUCTURE-BONDS ((33 34 1) (31 32 1) (11 30 1) (26 29 1 :DOWN) (26 25 1) (25 28 1 :UP) (24 27 1) (25 23 1) (23 24 1 :DOWN) (22 26 1) (22 30 1 :DOWN) (22 31 1 :UP) (21 22 1) (21 23 1) (1 3 1) (14 16 1) (6 7 1) (17 20 1) (16 19 1 :DOWN) (14 18 1 :UP) (13 17 1 :UP) (16 13 1) (10 15 1 :DOWN) (10 14 1) (13 9 1) (7 12 1 :UP) (6 11 1 :DOWN) (5 10 1) (5 9 1) (4 8 1 :DOWN) (4 7 1) (3 6 1) (5 2 1 :DOWN) (1 33 1 :UP) (1 4 1) (1 2 1 :DOWN)) ((33 34 1) (31 32 1) (11 30 1) (26 29 1 :DOWN) (26 25 1) (25 28 1 :UP) (24 27 1) (25 23 1) (23 24 1 :DOWN) (22 26 1) (22 30 1) (22 31 1 :UP) (21 22 1) (21 23 1) (1 3 1) (14 16 1) (6 7 1) (17 20 1) (16 19 1 :DOWN) (14 18 1 :UP) (13 17 1 :UP) (16 13 1) (10 15 1 :DOWN) (10 14 1) (13 9 1) (7 12 1 :UP) (6 11 1 :DOWN) (5 10 1) (5 9 1) (4 8 1 :DOWN) (4 7 1) (3 6 1) (5 2 1 :DOWN) (1 33 1 :UP) (1 4 1) (1 2 1 :DOWN))
KDO2-LIPID-A KDO2-lipid A ATOM-CHARGES ((118 -1) (103 -1) (91 -1) (90 -1) (47 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((68636 68401) (50954 76177) (57381 -23475) (37161 -16400) (74651 -60497) (57098 -9361) (37382 -2214) (35681 -33079) (74651 -43999) (64449 61292) (46722 69096) (68513 54111) (50736 61890) (64326 47004) (46503 54809) (68390 39824) (50518 47603) (64203 32715) (46285 40522) (68085 26217) (50300 33315) (63899 19109) (46067 26234) (67962 11929) (50082 19027) (63776 4821) (45849 11947) (35700 -49635) (67839 -2360) (49864 4741) (67716 -16647) (49297 -8858) (66539 -32152) (49760 -23139) (49989 -49635) (66375 -52267) (63648 -23379) (45406 -16133) (63653 -9468) (45631 -2340) (42846 -37170) (42846 -45511) (57224 -45511) (57224 -37170) (49989 -32953) (74651 -52247) (82900 -52247) (30816 75158) (3135 83246) (19561 -16718) (-10659 -9331) (26629 68050) (-1099 76166) (30693 60869) (2917 68959) (26506 53760) (-1317 61878) (30570 46581) (2699 54671) (26383 39473) (-1535 47592) (30265 32975) (2481 40385) (26079 25866) (-1753 33304) (30142 18686) (2263 26097) (25956 11579) (-1971 19016) (-2120 -42878) (30019 4398) (2045 11810) (29896 -9891) (1477 -1789) (28719 -25395) (2566 -16383) (12170 -42878) (28555 -45510) (25828 -16622) (-2414 -9064) (25833 -2711) (-2189 4729) (5026 -30412) (5026 -38753) (19404 -38753) (19404 -30412) (12170 -26196) (-2139 -26321) (-10389 -34571) (-10389 -18072) (-18664 -26341) (-10389 -26321) (-1807 -50189) (-16367 -67877) (-16367 -59627) (-9222 -55502) (-9222 -72002) (-2077 -59627) (5892 -61762) (-9222 -80252) (-2077 -84376) (8027 -69731) (11725 -55929) (5068 -80252) (-16367 -84376) (-23510 -72002) (-43416 -58488) (-2077 -67877) (-57974 -78363) (-57974 -70113) (-50830 -65987) (-50830 -82487) (-43686 -70113) (-35717 -72248) (-50830 -90737) (-43686 -94862) (-33582 -80217) (-29884 -66414) (-36541 -90737) (-57975 -94862) (-65119 -82487) (-65119 -65988) (-43686 -78363) (19278 -2603) (15154 4542) (19278 11686) (15212 18863) (19393 25974) (15327 33152) (19508 40263) (15441 47441) (15556 61729) (19738 68840) (15671 76018) (19853 83128) (19623 54551) (6904 4542) (-10438 4855) (-14563 12000) (-10438 19144) (-14509 26319) (-10330 33433) (-14402 40608) (-10223 47722) (-14294 54896) (-10115 62010) (-14187 69186) (-10008 76299) (-14079 83474) (-9900 90587) (-13972 97763) (-9793 104876) (-22812 12000)) ((68638 68403) (50956 76179) (57383 -23476) (37162 -16401) (74653 -60499) (57100 -9361) (37383 -2214) (35682 -33080) (74653 -44000) (64451 61294) (46723 69098) (68515 54113) (50738 61892) (64328 47005) (46504 54811) (68392 39825) (50520 47604) (64205 32716) (46286 40523) (68087 26218) (50302 33316) (63901 19110) (46068 26235) (67964 11929) (50084 19028) (63778 4821) (45850 11947) (35701 -49637) (67841 -2360) (49866 4741) (67718 -16648) (49298 -8858) (66541 -32153) (49762 -23140) (49991 -49637) (66377 -52269) (63650 -23380) (45407 -16133) (63655 -9468) (45632 -2340) (42847 -37171) (42847 -45512) (57226 -45512) (57226 -37171) (49991 -32954) (74653 -52249) (82903 -52249) (30817 75160) (3135 83249) (19562 -16719) (-10659 -9331) (26630 68052) (-1099 76168) (30694 60871) (2917 68961) (26507 53762) (-1317 61880) (30571 46582) (2699 54673) (26384 39474) (-1535 47593) (30266 32976) (2481 40386) (26080 25867) (-1753 33305) (30143 18687) (2263 26098) (25957 11579) (-1971 19017) (-2120 -42879) (30020 4398) (2045 11810) (29897 -9891) (1477 -1789) (28720 -25396) (2566 -16383) (12170 -42879) (28556 -45511) (25829 -16623) (-2414 -9064) (25834 -2711) (-2189 4729) (5026 -30413) (5026 -38754) (19405 -38754) (19405 -30413) (12170 -26197) (-2139 -26322) (-10389 -34572) (-10389 -18073) (-18665 -26342) (-10389 -26322) (-1807 -50191) (-16367 -67879) (-16367 -59629) (-9222 -55504) (-9222 -72004) (-2077 -59629) (5892 -61764) (-9222 -80254) (-2077 -84379) (8027 -69733) (11725 -55931) (5068 -80254) (-16367 -84379) (-23511 -72004) (-43417 -58490) (-2077 -67879) (-57976 -78365) (-57976 -70115) (-50832 -65989) (-50832 -82490) (-43687 -70115) (-35718 -72250) (-50832 -90740) (-43687 -94865) (-33583 -80219) (-29885 -66416) (-36542 -90740) (-57977 -94865) (-65121 -82490) (-65121 -65990) (-43687 -78365) (19279 -2603) (15154 4542) (19279 11686) (15212 18864) (19394 25975) (15327 33153) (19509 40264) (15441 47442) (15556 61731) (19739 68842) (15671 76020) (19854 83131) (19624 54553) (6904 4542) (-10438 4855) (-14563 12000) (-10438 19145) (-14509 26320) (-10330 33434) (-14402 40609) (-10223 47723) (-14294 54898) (-10115 62012) (-14187 69188) (-10008 76301) (-14079 83477) (-9900 90590) (-13972 97766) (-9793 104879) (-22813 12000))
CPD-10235 xylogalacturonan ATOM-CHARGES ((32 -1) (21 -1) (11 -1)) NIL
ADENYLOSUCC adenylo-succinate AROMATIC-RINGS NIL ((17 12 30 25 24) (15 11 16 25 24 23))
ATOM-CHARGES ((9 -1) (8 -1) (5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((290720 -725890) (515950 -522100) (81820 -197680) (411870 -807040) (505540 -667550) (278660 -490) (457480 0) (81580 -34220) (0 -115950) (277450 -304380) (546490 -345280) (224500 -170210) (421570 -661540) (277450 -387030) (348230 -262600) (498580 -412440) (348010 -510080) (163550 -115770) (367800 -192230) (374720 -731490) (468760 -591820) (348230 -427900) (419920 -387030) (419920 -304380) (326930 -66440) (409110 -66440) (302130 -144640) (434390 -144640) (498390 -279690) (384780 -585810) (81730 -115950)) ((558640 -1084750) (481070 -1201190) (853780 -863950) (135390 -327110) (681550 -1335470) (836560 -1104640) (461120 -810) (757020 0) (134990 -56620) (0 -191870) (459110 -503680) (904320 -571360) (371500 -281660) (697600 -1094700) (459110 -640450) (576250 -434550) (825040 -682500) (575870 -844070) (270640 -191570) (608620 -318100) (620070 -1210450) (775700 -979330) (576250 -708080) (694870 -640450) (694870 -503680) (541000 -109940) (676990 -109940) (499960 -239350) (718810 -239350) (824720 -462830) (636730 -969390) (135250 -191870))
STRUCTURE-BONDS ((28 29 1 :UP) (26 28 1) (25 27 1) (25 26 1) (24 29 1) (23 24 2) (22 23 1) (21 30 1) (19 28 1) (19 27 1) (18 31 1) (17 30 1) (17 22 1) (16 23 1) (24 15 1) (14 22 2) (30 13 1 :UP) (13 20 1) (27 12 1 :UP) (12 18 1) (29 11 1) (11 16 2) (15 10 2) (10 14 1) (9 31 1) (8 31 1) (26 7 1 :DOWN) (25 6 1 :DOWN) (5 21 1) (4 20 1) (3 31 2) (2 21 2) (1 20 2)) ((29 30 1 :UP) (27 29 1) (26 28 1) (26 27 1) (25 30 :AROMATIC) (24 25 :AROMATIC) (23 24 :AROMATIC) (22 31 1) (20 29 1) (20 28 1) (19 32 1) (18 31 1) (18 23 1) (17 24 :AROMATIC) (25 16 :AROMATIC) (15 23 :AROMATIC) (31 14 1 :UP) (14 21 1) (28 13 1 :UP) (13 19 1) (30 12 :AROMATIC) (12 17 :AROMATIC) (16 11 :AROMATIC) (11 15 :AROMATIC) (10 32 1) (9 32 1) (27 8 1 :DOWN) (26 7 1 :DOWN) (6 22 1) (5 21 1) (4 32 2) (3 22 2) (2 21 2) (31 1 1 :DOWN))
STRUCTURE-ATOMS (O O O O O O O O O C C C C N N N N O O C C C C C C C C C N C P) (H O O O O O O O O O C C C C N N N N O O C C C C C C C C C N C P)
CDP-CHOLINE CDP-choline AROMATIC-RINGS NIL (13 20 18 25 11 19)
ATOM-CHARGES ((7 -1) (2 1) (1 -1)) ((2 1))
DISPLAY-COORDS-2D ((1690 -48830) (-459660 -171740) (289600 -207100) (-244140 -131330) (1690 -213830) (84190 -131330) (-163320 -48830) (-163320 -131330) (330010 -80820) (-163320 -213830) (375470 -397360) (1690 -131330) (518590 -397360) (247510 -80820) (144800 -185210) (-412520 -235720) (198680 -15160) (447870 -272760) (447870 -437770) (518590 -314860) (-508490 -106070) (355270 -159950) (378840 -15160) (447870 -520280) (375470 -314860) (-387260 -131330) (222250 -159950) (-520280 -225620) (-80820 -131330) (304760 -272760) (-316540 -171740)) ((324 -9385) (-88350 -33010) (55663 -39806) (-46926 -25243) (324 -41100) (16181 -25243) (-31392 -9385) (-31392 -25243) (63430 -15534) (-31392 -41100) (72168 -76375) (324 -25243) (99676 -76375) (47573 -15534) (27832 -35599) (-79288 -45307) (38188 -2913) (86084 -52427) (86084 -84142) (99676 -60518) (-97735 -20388) (68285 -30744) (72816 -2913) (86084 -100000) (72168 -60518) (-74434 -25243) (42718 -30744) (-100000 -43366) (-15534 -25243) (58576 -52427) (-60841 -33010))
STRUCTURE-BONDS ((31 26 1) (30 25 2) (29 8 1) (29 12 1) (27 15 1 :UP) (26 2 1) (25 18 1) (24 19 1) (22 18 1 :UP) (20 13 2) (19 11 2) (18 20 1) (15 6 1) (14 27 1) (14 9 1) (14 17 1 :DOWN) (13 19 1) (11 25 1) (10 8 2) (9 22 1) (9 23 1 :DOWN) (7 8 1) (6 12 1) (5 12 2) (4 8 1) (4 31 1) (3 22 1) (3 27 1) (2 21 1) (2 16 1) (2 28 1) (1 12 1)) ((31 26 1) (30 25 2) (29 8 1) (29 12 1) (27 15 1 :UP) (26 2 1) (25 18 :AROMATIC) (24 19 1) (22 18 1 :UP) (20 13 :AROMATIC) (19 11 :AROMATIC) (18 20 :AROMATIC) (15 6 1) (14 27 1) (14 9 1) (14 17 1 :DOWN) (13 19 :AROMATIC) (11 25 :AROMATIC) (10 8 2) (9 22 1) (9 23 1 :DOWN) (7 8 1) (6 12 1) (5 12 2) (4 8 1) (4 31 1) (3 22 1) (3 27 1) (2 21 1) (2 16 1) (2 28 1) (1 12 1))
CDP-ETHANOLAMINE CDP-ethanolamine AROMATIC-RINGS NIL (9 10 22 16 12 17)
ATOM-CHARGES ((28 1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((8604700 -5058100) (7177800 -2584700) (4144500 -1984000) (2499800 -1984000) (6123600 -1300) (7918900 0) (4141900 -340400) (2499800 -340400) (9327800 -3825400) (9327800 -2994300) (5579100 -1707700) (7895300 -3825400) (4966100 -1160500) (7019900 -1929200) (3321700 -1162300) (7895300 -2994300) (8606900 -4236300) (6608900 -664400) (7435300 -664400) (6359500 -1450800) (7689400 -1450800) (8606900 -2574300) (4143600 -1162300) (2499800 -1162300) (1679800 -1159600) (965400 -1572100) (250900 -1159600) (-463500 -1572100)) ((8605000 -5058300) (7178000 -2584800) (4144600 -1984100) (2499900 -1984100) (6123800 -1300) (7919100 0) (4142000 -340400) (2499900 -340400) (9328100 -3825500) (9328100 -2994400) (5579300 -1707800) (7895500 -3825500) (4966300 -1160500) (7020100 -1929300) (3321800 -1162300) (7895500 -2994400) (8607200 -4236400) (6609100 -664400) (7435500 -664400) (6359700 -1450800) (7689600 -1450800) (8607200 -2574400) (4143700 -1162300) (2499900 -1162300) (1679900 -1159600) (965400 -1572100) (250900 -1159600) (-463500 -1572100))
STRUCTURE-BONDS ((27 28 1) (26 27 1) (25 26 1) (1 17 1) (2 16 2) (3 23 2) (4 24 2) (18 5 1 :DOWN) (19 6 1 :DOWN) (7 23 1) (8 24 1) (10 9 2) (9 17 1) (22 10 1) (11 13 1) (20 11 1 :UP) (12 16 1) (17 12 2) (13 23 1) (14 20 1) (14 21 1) (25 24 1) (15 23 1) (15 24 1) (16 22 1) (18 19 1) (18 20 1) (19 21 1) (21 22 1 :UP)) ((27 28 1) (26 27 1) (25 26 1) (1 17 1) (2 16 2) (3 23 2) (4 24 2) (18 5 1 :DOWN) (19 6 1 :DOWN) (7 23 1) (8 24 1) (10 9 :AROMATIC) (9 17 :AROMATIC) (22 10 :AROMATIC) (11 13 1) (20 11 1 :UP) (12 16 :AROMATIC) (17 12 :AROMATIC) (13 23 1) (14 20 1) (14 21 1) (25 24 1) (15 23 1) (15 24 1) (16 22 :AROMATIC) (18 19 1) (18 20 1) (19 21 1) (21 22 1 :UP))
CH33ADO 5'-deoxyadenosine AROMATIC-RINGS NIL ((12 8 10 14 15 16) (9 11 15 16 18))
DISPLAY-COORDS-2D ((188570 -312250) (-3010 -486110) (228700 -369690) (82050 -519040) (104570 -314400) (197900 -438130) (125370 -448820) (80700 -384890) (3750 -393130) (256230 -496470) (-37500 -321660) (-104240 -370150) (-171010 -321660) (-145520 -243200) (-62990 -243200) (-229350 -380020) (-21740 -171750) (-186770 -171750)) ((7126 -16988) (29135 -16988) (36083 -15636) (0 -36197) (13304 -95364) (7126 0) (29135 0) (2300 -62739) (46123 -68341) (2300 -74707) (37435 -81273) (14268 -54826) (18519 -32048) (13304 -81273) (24503 -75677) (24503 -62357) (372 -22202) (36083 -55984) (7126 -8494) (29135 -8494) (36083 -24130))
STRUCTURE-BONDS ((9 8 1) (8 7 2) (7 6 1) (5 8 1) (7 4 1) (6 3 2) (2 9 1) (4 2 2) (1 5 2) (3 1 1) (6 10 1) (11 9 1 :UP) (15 11 1) (12 11 1) (12 13 1) (13 14 1) (14 15 1) (13 16 1 :UP) (15 17 1 :DOWN) (14 18 1 :DOWN)) ((20 21 1) (19 20 1) (21 18 1 :UP) (17 19 1) (18 16 :AROMATIC) (16 15 :AROMATIC) (15 14 :AROMATIC) (13 21 1) (13 17 1) (12 16 :AROMATIC) (15 11 :AROMATIC) (14 10 :AROMATIC) (9 18 :AROMATIC) (11 9 :AROMATIC) (8 12 :AROMATIC) (10 8 :AROMATIC) (20 7 1 :DOWN) (19 6 1 :DOWN) (5 14 1) (17 4 1 :UP) (3 21 1) (2 20 1) (1 19 1))
STRUCTURE-ATOMS (C C N N N C C C N N C O C C C C O O) (H H H C N O O C C N N N O C C C C N C C C)
CMP-KDO CMP-3-deoxy-D-manno-octulosonate ATOM-CHARGES ((29 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((103882 50032) (85886 50110) (94671 30715) (101492 35648) (98994 43399) (90620 43399) (88002 35526) (63649 33095) (71899 33095) (63649 24845) (63649 41345) (80149 33095) (99519 17624) (106728 21820) (113967 17767) (113962 9395) (106754 5199) (99549 9378) (92360 21724) (106760 -3051) (55399 33140) (46886 35186) (39379 22711) (32234 26836) (32234 35086) (39379 39212) (46523 26836) (44337 43032) (48325 50763) (37259 46278) (25089 39211) (25089 22711) (39379 14465) (46524 10340) (32234 10340) (46524 2090)) ((103885 50033) (85889 50111) (94674 30716) (101495 35649) (98997 43400) (90623 43400) (88005 35527) (63651 33096) (71901 33096) (63651 24846) (63651 41346) (80151 33096) (99522 17625) (106731 21821) (113970 17768) (113965 9395) (106757 5199) (99552 9378) (92363 21725) (106763 -3051) (55401 33141) (46887 35187) (39380 22712) (32235 26837) (32235 35087) (39380 39213) (46524 26837) (44338 43033) (48326 50764) (37260 46279) (25090 39212) (25090 22712) (39380 14465) (46525 10340) (32235 10340) (46525 2090))
STRUCTURE-BONDS ((17 20 1) (13 19 2) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (13 14 1) (18 13 1) (9 12 1) (8 11 1) (8 10 2) (8 9 1) (21 8 1) (4 14 1 :UP) (6 2 1 :DOWN) (5 1 1 :DOWN) (7 12 1 :UP) (4 5 1) (6 5 1) (3 4 1) (7 6 1) (7 3 1) (22 21 1 :UP) (26 22 1) (22 27 1) (23 24 1) (23 27 1) (24 25 1) (25 26 1) (22 28 1 :DOWN) (28 29 1) (28 30 2) (25 31 1 :UP) (24 32 1 :UP) (23 33 1) (33 34 1) (33 35 1) (34 36 1)) ((17 20 1) (13 19 2) (17 18 :AROMATIC) (16 17 :AROMATIC) (15 16 :AROMATIC) (14 15 :AROMATIC) (13 14 :AROMATIC) (18 13 :AROMATIC) (9 12 1) (8 11 1) (8 10 2) (8 9 1) (21 8 1) (4 14 1 :UP) (6 2 1 :DOWN) (5 1 1 :DOWN) (7 12 1 :UP) (4 5 1) (6 5 1) (3 4 1) (7 6 1) (7 3 1) (21 22 1 :UP) (26 22 1) (22 27 1) (23 24 1) (23 27 1) (24 25 1) (25 26 1) (22 28 1 :DOWN) (28 29 1) (28 30 2) (25 31 1 :UP) (24 32 1 :UP) (23 33 1) (33 34 1) (33 35 1) (34 36 1))
DI-H-URACIL dihydrouracil DISPLAY-COORDS-2D ((30789 5693) (37932 1568) (23643 1568) (37932 -6682) (45077 5693) (23643 -6682) (16499 5693) (30789 -10807)) ((819970 -597380) (-361700 1640) (819970 -11460) (207860 -1000000) (-361700 -669390) (247140 996730) (247140 328970) (-1000000 -859250))
STRUCTURE-BONDS ((6 8 1) (4 8 1) (3 7 2) (3 6 1) (2 5 2) (2 4 1) (1 3 1) (1 2 1)) ((8 5 2) (7 2 1) (6 7 2) (5 2 1) (4 5 1) (3 7 1) (1 4 1) (1 3 1))
STRUCTURE-ATOMS (N C C C O N O C) (C N C N C O C O)
GDP-TP guanosine 3'-diphosphate 5'-triphosphate AROMATIC-RINGS NIL ((19 17 36 30 29) (27 20 30 29 28 35))
ATOM-CHARGES ((15 -1) (14 -1) (13 -1) (12 -1) (11 -1) (10 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((44614 -46348) (58822 -71020) (44257 -684) (8213 -39445) (41125 -39354) (60987 0) (24669 -39400) (78206 -20486) (36148 -9208) (44361 -17383) (8197 -22613) (0 -31271) (41021 -22200) (69060 -9149) (24565 -22974) (80402 -58712) (55158 -36923) (73222 -62886) (58844 -46222) (49367 -31166) (69046 -39701) (60817 -17337) (52604 -9162) (16455 -31258) (32911 -31212) (51739 -50416) (58844 -62815) (66041 -58712) (66041 -50416) (62504 -34915) (73392 -27086) (65063 -27086) (75785 -34795) (51739 -58712) (80402 -50416) (44354 -9208) (8205 -31271) (41117 -31179) (60810 -9162) (24661 -31225)) ((71610 -102059) (72145 -74949) (95120 -114846) (71568 -1106) (13281 -63787) (66503 -63639) (98621 0) (39892 -63713) (126467 -33128) (58455 -14891) (71736 -28110) (13255 -36568) (0 -50568) (66335 -35899) (111676 -14795) (39724 -37151) (130018 -94943) (89195 -59708) (118407 -101692) (95157 -74745) (79831 -50399) (111654 -64201) (98347 -28035) (85066 -14816) (26609 -50547) (53220 -50473) (83667 -81528) (95157 -101577) (106795 -94943) (106795 -81528) (101075 -56461) (118681 -43800) (105213 -43800) (122552 -56267) (83667 -94943) (130018 -81528) (71724 -14891) (13268 -50568) (66490 -50420) (98335 -14816) (39879 -50494))
STRUCTURE-BONDS ((33 35 1 :UP) (31 33 1) (31 32 1) (30 32 1) (29 35 1) (28 29 2) (34 27 1) (27 28 1) (26 34 1) (25 40 1) (25 38 1) (24 40 1) (24 37 1) (23 39 1) (23 36 1) (22 39 1) (32 22 1 :DOWN) (21 33 1) (21 30 1) (20 38 1) (29 19 1) (19 26 2) (18 28 1) (30 17 1 :UP) (17 20 1) (35 16 1) (16 18 2) (15 40 1) (14 39 1) (13 38 1) (12 37 1) (11 37 1) (10 36 1) (9 36 1) (31 8 1 :DOWN) (7 40 2) (6 39 2) (5 38 2) (4 37 2) (3 36 2) (2 27 2) (1 26 1)) ((34 36 1 :UP) (32 34 1) (32 33 1) (31 33 1) (30 36 :AROMATIC) (29 30 :AROMATIC) (35 28 :AROMATIC) (28 29 :AROMATIC) (27 35 :AROMATIC) (26 41 1) (26 39 1) (25 41 1) (25 38 1) (24 40 1) (24 37 1) (23 40 1) (33 23 1 :DOWN) (22 34 1) (22 31 1) (21 39 1) (30 20 :AROMATIC) (20 27 :AROMATIC) (19 29 :AROMATIC) (31 18 1 :UP) (18 21 1) (36 17 :AROMATIC) (17 19 :AROMATIC) (16 41 1) (15 40 1) (14 39 1) (13 38 1) (12 38 1) (11 37 1) (10 37 1) (32 9 1 :DOWN) (8 41 2) (7 40 2) (6 39 2) (5 38 2) (4 37 2) (3 28 2) (2 27 1) (1 35 1))
STRUCTURE-ATOMS (N O O O O O O O O O O O O O O C C N N O O O O O O C C C C C C C C N N P P P P P) (H N O O O O O O O O O O O O O O C C N N O O O O O O C C C C C C C C N N P P P P P)
GUANOSINE-5DP-3DP ppGpp AROMATIC-RINGS NIL ((17 15 33 27 26) (24 18 27 26 25 32))
ATOM-CHARGES ((13 -1) (12 -1) (11 -1) (10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((320680 -458210) (463540 -706280) (82960 -377660) (294120 -460) (247960 -377660) (459230 0) (638730 -165660) (82020 -210450) (0 -295170) (294350 -165460) (211740 -82960) (246110 -223670) (541720 -82410) (663880 -540390) (401790 -335740) (615520 -608190) (463770 -456950) (330000 -295170) (546630 -358850) (459680 -164880) (165000 -295170) (376730 -82730) (392320 -499130) (463770 -623790) (536130 -582540) (536130 -499130) (480390 -310730) (589860 -231990) (507050 -231990) (614840 -309510) (392320 -582540) (615300 -473920) (82500 -295170) (294230 -82960) (247500 -295170) (459230 -82500)) ((527780 -1033860) (529960 -757260) (766060 -1167220) (137100 -624140) (486080 -760) (409780 -624140) (758940 0) (1055590 -273770) (135550 -347800) (0 -487800) (486460 -273440) (349920 -137100) (406730 -369640) (895270 -136190) (1097150 -893070) (664010 -554860) (1017230 -1005110) (766440 -755170) (545360 -487800) (903380 -593040) (759680 -272480) (272680 -487800) (622600 -136720) (648360 -824870) (766440 -1030890) (886020 -962720) (886020 -824870) (793910 -513530) (974820 -383400) (837960 -383400) (1016110 -511510) (648360 -962720) (1016870 -783220) (136340 -487800) (486260 -137100) (409020 -487800) (758940 -136340))
STRUCTURE-BONDS ((30 32 1 :UP) (28 30 1) (28 29 1) (27 29 1) (26 32 1) (25 26 2) (31 24 1) (24 25 1) (23 31 1) (22 36 1) (22 34 1) (21 35 1) (21 33 1) (20 36 1) (29 20 1 :DOWN) (19 30 1) (19 27 1) (18 35 1) (26 17 1) (17 23 2) (16 25 1) (27 15 1 :UP) (15 18 1) (32 14 1) (14 16 2) (13 36 1) (12 35 1) (11 34 1) (10 34 1) (9 33 1) (8 33 1) (28 7 1 :DOWN) (6 36 2) (5 35 2) (4 34 2) (3 33 2) (2 24 2) (1 23 1)) ((31 33 1 :UP) (29 31 1) (29 30 1) (28 30 1) (27 33 :AROMATIC) (26 27 :AROMATIC) (32 25 :AROMATIC) (25 26 :AROMATIC) (24 32 :AROMATIC) (23 37 1) (23 35 1) (22 36 1) (22 34 1) (21 37 1) (30 21 1 :DOWN) (20 31 1) (20 28 1) (19 36 1) (27 18 :AROMATIC) (18 24 :AROMATIC) (17 26 :AROMATIC) (28 16 1 :UP) (16 19 1) (33 15 :AROMATIC) (15 17 :AROMATIC) (14 37 1) (13 36 1) (12 35 1) (11 35 1) (10 34 1) (9 34 1) (29 8 1 :DOWN) (7 37 2) (6 36 2) (5 35 2) (4 34 2) (3 25 2) (2 24 1) (1 32 1))
STRUCTURE-ATOMS (N O O O O O O O O O O O O C C N N O O O O O C C C C C C C C N N P P P P) (H N O O O O O O O O O O O O C C N N O O O O O C C C C C C C C N N P P P P)
PHOSPHORIBOSYL-AMP phosphoribosyl-AMP AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((32 -1) (31 -1) (22 -1) (3 -1)) NIL
STRUCTURE-BONDS ((33 30 2) (33 32 1) (33 31 1) (29 33 1) (28 29 1) (27 28 1 :UP) (26 34 1 :DOWN) (25 35 1 :DOWN) (27 36 1) (26 27 1) (25 26 1) (25 24 1) (36 24 1) (24 18 1 :DOWN) (16 21 1 :DOWN) (23 11 2) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 1) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((33 30 2) (33 32 1) (33 31 1) (29 33 1) (28 29 1) (27 28 1 :UP) (26 34 1 :DOWN) (25 35 1 :DOWN) (27 36 1) (26 27 1) (25 26 1) (25 24 1) (36 24 1) (24 18 1 :DOWN) (16 21 1 :DOWN) (23 11 2) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
PHOSPHORIBOSYL-ATP phosphoribosyl-ATP AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((40 -1) (39 -1) (28 -1) (24 -1) (3 -1)) NIL
STRUCTURE-BONDS ((41 38 2) (41 40 1) (41 39 1) (37 41 1) (36 37 1) (35 36 1 :UP) (34 42 1 :DOWN) (33 43 1 :DOWN) (35 44 1) (34 35 1) (33 34 1) (33 32 1) (44 32 1) (32 18 1 :DOWN) (29 30 1) (28 30 1) (27 30 2) (26 30 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (31 11 2) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 1) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((41 38 2) (41 40 1) (41 39 1) (37 41 1) (36 37 1) (35 36 1 :UP) (34 42 1 :DOWN) (33 43 1 :DOWN) (35 44 1) (34 35 1) (33 34 1) (33 32 1) (44 32 1) (32 18 1 :DOWN) (29 30 1) (28 30 1) (27 30 2) (26 30 1) (26 25 1) (24 25 1) (23 25 2) (22 25 1) (16 21 1 :DOWN) (31 11 2) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
ADENINE adenine AROMATIC-RINGS NIL (4 3 8 2 9 1)
STRUCTURE-BONDS ((1 10 1) (6 5 2) (7 5 1) (7 4 1) (3 4 2) (3 6 1) (8 3 1) (2 8 2) (9 2 1) (1 9 2) (4 1 1)) ((1 10 1) (6 5 1) (7 5 2) (7 4 1) (3 4 :AROMATIC) (3 6 1) (8 3 :AROMATIC) (2 8 :AROMATIC) (9 2 :AROMATIC) (1 9 :AROMATIC) (4 1 :AROMATIC))
GUANINE guanine AROMATIC-RINGS NIL ((9 10 6 2 4) (10 12 11 3 8 9))
DISPLAY-COORDS-2D ((-172720 -43380) (99270 -83300) (-123750 -110450) (-123750 24220) (26880 122690) (27410 -126410) (-43380 -84360) (-43380 -1860) (99270 -1860) (26880 40190) (172190 -125880)) ((99692 30971) (-100000 -25116) (57473 -48228) (-71649 -63945) (-71649 -100000) (-71649 14022) (15562 71032) (15871 -73190) (-25116 -48844) (-25116 -1079) (57473 -1079) (15562 23267) (99692 -72881))
STRUCTURE-BONDS ((11 2 1) (10 9 1) (9 2 1) (8 10 1) (8 7 2) (7 3 1) (6 7 1) (5 10 2) (4 8 1) (3 1 1) (2 6 2) (1 4 2)) ((13 3 1) (12 11 :AROMATIC) (11 3 :AROMATIC) (11 1 1) (10 12 :AROMATIC) (10 9 :AROMATIC) (9 4 :AROMATIC) (8 9 :AROMATIC) (7 12 2) (6 10 :AROMATIC) (4 5 1) (4 2 :AROMATIC) (3 8 :AROMATIC) (2 6 :AROMATIC))
STRUCTURE-ATOMS (C C N N O N C C N C N) (H C C N H N O N C C N C N)
HYPOXANTHINE hypoxanthine AROMATIC-RINGS NIL ((11 3 4 9 1 7) (3 12 10 5 11))
DISPLAY-COORDS-2D ((-13930 -7589) (-6371 6249) (1311 -15515) (-6371 -20088) (8139 -2957) (-6371 -2591) (-13930 -15515) (14601 -7589) (1311 -7589) (14601 -15515)) ((-6872 -3744) (-3143 3083) (647 -7654) (-3143 -9910) (4015 -1459) (-10000 -1609) (-3143 -1278) (9970 -10000) (-6872 -7654) (7203 -3744) (647 -3744) (7203 -7654))
STRUCTURE-BONDS ((10 8 1) (9 6 1) (8 5 2) (7 4 2) (6 1 1) (5 9 1) (4 3 1) (3 9 2) (3 10 1) (2 6 2) (1 7 1)) ((12 10 :AROMATIC) (12 8 1) (11 7 :AROMATIC) (10 5 :AROMATIC) (9 4 :AROMATIC) (7 1 :AROMATIC) (6 1 1) (5 11 :AROMATIC) (4 3 :AROMATIC) (3 11 :AROMATIC) (3 12 :AROMATIC) (2 7 2) (1 9 :AROMATIC))
STRUCTURE-ATOMS (N O C N N C C C C N) (N O C N N H C H C C C N)
THYMINE thymine AROMATIC-RINGS NIL (8 6 5 11 9 2)
DISPLAY-COORDS-2D ((6835 5892) (-1120 -15792) (-9074 -2358) (-9074 5892) (13495 10371) (-1120 10902) (6835 -2358) (-15792 -6658) (-1120 -7778)) ((-709 9963) (4328 3731) (6866 -3134) (-709 -10000) (-5746 -1493) (-5746 3731) (8545 6567) (-709 6903) (4328 -1493) (-10000 -4216) (-709 -4925))
STRUCTURE-BONDS ((9 7 1) (8 3 1) (7 1 1) (6 4 1) (5 1 2) (4 3 2) (3 9 1) (2 9 2) (1 6 1)) ((11 9 :AROMATIC) (10 5 1) (9 2 :AROMATIC) (9 3 1) (8 6 :AROMATIC) (8 1 1) (7 2 2) (6 5 :AROMATIC) (5 11 :AROMATIC) (4 11 2) (2 8 :AROMATIC))
STRUCTURE-ATOMS (C O C C O N N C C) (H C H O C C O N N C C)
URACIL uracil AROMATIC-RINGS NIL (6 5 8 1 9 4)
DISPLAY-COORDS-2D ((6052 3280) (-15724 -8485) (-1017 -9162) (-8258 3280) (-8258 -4977) (-1017 15667) (-1017 7466) (6052 -4977)) ((3849 2086) (-10000 -5396) (-647 -10000) (-647 -5827) (-5252 2086) (-5252 -3165) (-647 9964) (-647 4748) (3849 -3165) (-9856 4604))
STRUCTURE-BONDS ((8 3 1) (7 1 1) (6 7 2) (5 4 1) (4 7 1) (3 5 1) (2 5 2) (1 8 2)) ((10 5 1) (9 4 :AROMATIC) (8 1 :AROMATIC) (7 8 2) (6 5 :AROMATIC) (5 8 :AROMATIC) (4 3 1) (4 6 :AROMATIC) (2 6 2) (1 9 :AROMATIC))
STRUCTURE-ATOMS (C O N N C O C C) (C O H N N C O C C H)
DEOXYCYTIDINE deoxycytidine AROMATIC-RINGS NIL (5 6 16 12 9 11)
DISPLAY-COORDS-2D ((3383 -5079) (1962 -2612) (0 -1157) (1156 0) (4104 -3848) (4104 -3018) (612 -1704) (2465 -662) (2675 -3848) (2050 -1924) (3385 -4258) (2675 -3018) (1640 -662) (1391 -1447) (2718 -1447) (3384 -2597)) ((5550 -8332) (3219 -4285) (0 -1898) (1896 0) (6734 -6313) (6734 -4952) (1004 -2795) (4044 -1086) (4388 -6313) (3363 -3157) (5554 -6986) (4388 -4952) (2690 -1086) (2282 -2374) (4460 -2374) (5551 -4261))
STRUCTURE-BONDS ((15 16 1 :UP) (13 14 1) (12 16 1) (10 15 1) (10 14 1) (9 12 1) (11 9 2) (8 15 1) (8 13 1) (14 7 1 :UP) (16 6 1) (5 11 1) (6 5 2) (13 4 1 :DOWN) (3 7 1) (2 12 2) (1 11 1)) ((15 16 1 :UP) (13 14 1) (12 16 :AROMATIC) (10 15 1) (10 14 1) (9 12 :AROMATIC) (11 9 :AROMATIC) (8 15 1) (8 13 1) (14 7 1 :UP) (16 6 :AROMATIC) (5 11 :AROMATIC) (6 5 :AROMATIC) (13 4 1 :DOWN) (3 7 1) (2 12 2) (1 11 1))
DEOXYURIDINE deoxyuridine AROMATIC-RINGS NIL (11 6 7 17 12 16)
DISPLAY-COORDS-2D ((3383 -5079) (1962 -2612) (0 -1157) (1156 0) (4104 -3848) (4104 -3018) (612 -1704) (2465 -662) (2050 -1924) (3385 -4258) (2675 -3018) (1640 -662) (1391 -1447) (2718 -1447) (2675 -3848) (3384 -2597)) ((3182 -7025) (5550 -8332) (3219 -4285) (0 -1898) (1896 0) (6734 -6313) (6734 -4952) (1004 -2795) (4044 -1086) (3363 -3157) (5554 -6986) (4388 -4952) (2690 -1086) (2282 -2374) (4460 -2374) (4388 -6313) (5551 -4261))
STRUCTURE-BONDS ((14 16 1 :UP) (12 13 1) (11 16 1) (15 11 1) (10 15 1) (9 14 1) (9 13 1) (8 14 1) (8 12 1) (13 7 1 :UP) (16 6 1) (5 10 1) (6 5 2) (12 4 1 :DOWN) (3 7 1) (2 11 2) (1 10 2)) ((15 17 1 :UP) (13 14 1) (12 17 :AROMATIC) (16 12 :AROMATIC) (11 16 :AROMATIC) (10 15 1) (10 14 1) (9 15 1) (9 13 1) (14 8 1 :UP) (17 7 :AROMATIC) (6 11 :AROMATIC) (7 6 :AROMATIC) (13 5 1 :DOWN) (4 8 1) (3 12 2) (2 11 2) (1 16 1))
STRUCTURE-ATOMS (O O O O C C C C O C C C C C N N) (H O O O O C C C C O C C C C C N N)
THYMIDINE thymidine AROMATIC-RINGS NIL (3 15 10 16 17 2)
DISPLAY-COORDS-2D ((-13104 -23254) (3659 19359) (3659 11568) (-9090 -10387) (-16290 -15818) (-32817 -15227) (-24199 -10977) (-13104 -32817) (17236 11568) (25853 23609) (10505 32699) (-4722 7082) (-4604 -23254) (10505 7909) (17236 19359) (10505 23136) (-1890 -15463)) ((-3993 -7086) (1115 5899) (1115 3525) (-827 6906) (-2770 -3165) (-4964 -4820) (-10000 -4640) (-7374 -3345) (-3993 -10000) (5252 3525) (7878 7194) (3201 9964) (-1439 2158) (-1403 -7086) (3201 2410) (5252 5899) (3201 7050) (-576 -4712))
STRUCTURE-BONDS ((17 14 1) (16 2 1) (15 16 1) (14 9 1) (13 17 1) (12 3 2) (11 16 2) (10 15 1) (9 15 2) (8 1 1) (7 5 1) (6 7 1) (5 4 1) (5 1 1) (4 17 1) (3 14 1) (2 3 1) (1 13 1)) ((18 15 1) (17 2 :AROMATIC) (16 17 :AROMATIC) (15 10 :AROMATIC) (14 18 1) (13 3 2) (12 17 2) (11 16 1) (10 16 :AROMATIC) (9 1 1) (8 6 1) (7 8 1) (6 5 1) (6 1 1) (5 18 1) (4 2 1) (3 15 :AROMATIC) (2 3 :AROMATIC) (1 14 1))
STRUCTURE-ATOMS (C N C O C O C O C C O O C N C C C) (C N C H O C O C O C C O O C N C C C)
ADENOSINE adenosine AROMATIC-RINGS NIL ((10 7 15 8 14 9) (9 10 13 11 12))
STRUCTURE-BONDS ((17 18 1) (17 3 1) (18 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 1) (15 7 2) (8 15 1) (14 8 2) (9 14 1) (9 12 1) (10 9 2) (13 10 1) (11 13 2) (12 11 1) (7 16 1) (18 19 1 :UP) (19 4 1)) ((17 18 1) (17 3 1) (18 1 1) (1 2 1) (2 3 1) (1 5 1 :DOWN) (2 6 1 :DOWN) (3 12 1 :UP) (7 10 :AROMATIC) (15 7 :AROMATIC) (8 15 :AROMATIC) (14 8 :AROMATIC) (9 14 :AROMATIC) (9 12 :AROMATIC) (10 9 :AROMATIC) (13 10 :AROMATIC) (11 13 :AROMATIC) (12 11 :AROMATIC) (7 16 1) (18 19 1 :UP) (19 4 1))
CYTIDINE cytidine AROMATIC-RINGS NIL (12 9 16 7 14 5)
DISPLAY-COORDS-2D ((-118030 -152340) (-127020 -73110) (-34720 -220140) (30630 -19200) (-51050 -37980) (-6940 119670) (6130 -98430) (135180 79640) (100880 219320) (-220140 -13480) (111500 1230) (-28180 37980) (-110680 37980) (77190 140090) (-34720 -170310) (-137640 -13480) (-127020 -201350)) ((2783 -67347) (-53618 -69202) (-57699 -33210) (-15770 -100000) (13915 -8720) (-23191 -17254) (-3154 54360) (2783 -44712) (61410 36178) (45826 99629) (-100000 -6122) (50649 557) (-20223 -55102) (-12801 17254) (-50278 17254) (35065 63636) (-15770 -77365) (-62523 -6122) (-43599 -49165) (-57699 -91466) (-68089 -53247))
STRUCTURE-BONDS ((17 1 1) (16 2 1) (15 7 1) (6 14 2) (14 8 1) (13 12 2) (4 12 1) (11 4 1) (10 16 1) (9 14 1) (8 11 2) (7 4 1) (12 6 1) (5 7 1) (3 15 1) (2 5 1) (1 2 1) (1 15 1)) ((21 3 1) (20 2 1) (19 2 1) (18 3 1) (17 8 1) (7 16 :AROMATIC) (16 9 :AROMATIC) (15 14 2) (5 14 :AROMATIC) (13 17 1) (12 5 :AROMATIC) (11 18 1) (10 16 1) (9 12 :AROMATIC) (8 5 1) (14 7 :AROMATIC) (6 8 1) (4 17 1) (3 6 1) (2 3 1) (2 17 1) (1 8 1))
STRUCTURE-ATOMS (C C O N O N C C N O C C O C C C O) (H C C O N O N C C N O C H C O C C C H O H)
GUANOSINE guanosine AROMATIC-RINGS NIL ((17 25 19 21 12 9) (12 9 20 24 13))
DISPLAY-COORDS-2D ((-19006 -10087) (-14441 -29518) (-425 -24209) (-425 -29518) (-14441 -24209) (-27819 -10087) (-7751 16352) (4141 -15821) (-7751 8601) (4141 8601) (-29518 4247) (-19006 -15821) (-14759 20705) (-14759 29412) (-21873 8601) (-1487 19749) (-14759 3929) (-7539 -8919) (4141 15715) (-21873 16352)) ((-64388 -34173) (14029 -71583) (-48921 -100000) (-1439 -82014) (-1439 -100000) (-48921 -82014) (-94245 -34173) (-64388 -71583) (-26259 55396) (-48921 -64029) (14029 -53597) (-26259 29137) (14029 29137) (-100000 14388) (-64388 -53597) (-1439 -64029) (-50000 70144) (-50000 99640) (-74101 29137) (-5036 66906) (-50000 13309) (-96043 63669) (-25540 -30216) (14029 53237) (-74101 55396))
STRUCTURE-BONDS ((20 13 1) (19 16 2) (18 8 1) (17 15 2) (16 7 1) (15 20 1) (14 13 2) (13 7 1) (12 18 1) (12 5 1) (11 15 1) (10 19 1) (9 10 1) (9 17 1) (8 10 1) (8 3 1) (7 9 2) (6 1 1) (5 3 1) (4 3 1) (2 5 1) (1 12 1)) ((25 22 1) (25 17 :AROMATIC) (24 20 :AROMATIC) (23 11 1) (21 19 :AROMATIC) (20 9 :AROMATIC) (19 25 :AROMATIC) (18 17 2) (17 9 :AROMATIC) (16 4 1) (15 23 1) (15 6 1) (14 19 1) (13 24 :AROMATIC) (12 13 :AROMATIC) (12 21 :AROMATIC) (11 13 1) (11 4 1) (10 6 1) (9 12 :AROMATIC) (8 15 1) (7 1 1) (6 4 1) (5 4 1) (3 6 1) (2 11 1) (1 15 1))
STRUCTURE-ATOMS (C O C O C O C C C N N C C O C N N O C N) (C H O C O C O H C H C C N N C H C O C N N H O C N)
INOSINE inosine AROMATIC-RINGS NIL ((8 6 20 14 13) (5 9 14 13 12 19))
DISPLAY-COORDS-2D ((347680 -495190) (281570 0) (460410 -770) (276910 -289330) (546760 -330340) (225380 -169510) (498710 -397710) (347910 -247420) (164290 -133360) (369330 -193200) (347910 -413210) (419820 -372220) (419820 -289330) (328620 -67150) (411840 -67150) (302600 -145380) (436670 -143720) (276910 -372220) (498480 -264300)) ((203980 -413960) (347670 -495170) (281560 0) (460390 -770) (276900 -289320) (546740 -330330) (225370 -169500) (498690 -397690) (347900 -247410) (164280 -133350) (369310 -193190) (347900 -413190) (419800 -372200) (419800 -289320) (328610 -67150) (411820 -67150) (302590 -145370) (436650 -143710) (276900 -372200) (498460 -264290))
STRUCTURE-BONDS ((17 19 1 :UP) (15 17 1) (14 16 1) (14 15 1) (13 19 1) (12 13 2) (18 11 1) (11 12 1) (10 17 1) (10 16 1) (13 8 1) (7 12 1) (16 6 1 :UP) (6 9 1) (19 5 1) (5 7 2) (4 18 1) (8 4 2) (15 3 1 :DOWN) (14 2 1 :DOWN) (1 11 2)) ((18 20 1 :UP) (16 18 1) (15 17 1) (15 16 1) (14 20 :AROMATIC) (13 14 :AROMATIC) (19 12 :AROMATIC) (12 13 :AROMATIC) (11 18 1) (11 17 1) (14 9 :AROMATIC) (8 13 :AROMATIC) (17 7 1 :UP) (7 10 1) (20 6 :AROMATIC) (6 8 :AROMATIC) (5 19 :AROMATIC) (9 5 :AROMATIC) (16 4 1 :DOWN) (15 3 1 :DOWN) (2 12 2) (1 19 1))
STRUCTURE-ATOMS (O O O C C C N N O O C C C C C C C N N) (H O O O C C C N N O O C C C C C C C N N)
URIDINE uridine AROMATIC-RINGS NIL (11 7 8 18 12 17)
DISPLAY-COORDS-2D ((3553 -6011) (2112 -3584) (0 -1700) (1516 0) (2697 0) (4213 -4755) (4213 -4007) (758 -2166) (2101 -2231) (3553 -5133) (2892 -4007) (1516 -888) (2697 -888) (1321 -1722) (2892 -1690) (2892 -4755) (3553 -3617)) ((3389 -7831) (5477 -9267) (3256 -5526) (0 -2621) (2338 0) (4158 0) (6495 -7330) (6495 -6178) (1169 -3339) (3239 -3440) (5477 -7914) (4458 -6178) (2338 -1369) (4158 -1369) (2037 -2655) (4458 -2605) (4458 -7330) (5477 -5576))
STRUCTURE-BONDS ((15 17 1 :UP) (13 15 1) (12 14 1) (12 13 1) (11 17 1) (16 11 1) (10 16 1) (9 15 1) (9 14 1) (14 8 1 :UP) (17 7 1) (6 10 1) (7 6 2) (13 5 1 :DOWN) (12 4 1 :DOWN) (3 8 1) (2 11 2) (1 10 2)) ((16 18 1 :UP) (14 16 1) (13 15 1) (13 14 1) (12 18 :AROMATIC) (17 12 :AROMATIC) (11 17 :AROMATIC) (10 16 1) (10 15 1) (15 9 1 :UP) (18 8 :AROMATIC) (7 11 :AROMATIC) (8 7 :AROMATIC) (14 6 1 :DOWN) (13 5 1 :DOWN) (4 9 1) (3 12 2) (2 11 2) (1 17 1))
STRUCTURE-ATOMS (O O O O O C C C O C C C C C C N N) (H O O O O O C C C O C C C C C C N N)
CAMP cyclic-AMP AROMATIC-RINGS NIL ((10 6 21 16 15) (8 5 9 16 15 14))
ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((2506 -5493) (0 -855) (3491 -559) (1077 0) (1212 -3736) (3911 -3330) (1119 -2182) (1457 -4524) (1772 -3130) (3646 -4110) (567 -1569) (2593 -2496) (1629 -613) (2261 -4705) (2822 -4100) (2576 -3312) (3006 -1226) (1926 -2011) (2181 -1226) (3261 -2011) (3250 -2836) (822 -785)) ((4253 -9322) (0 -1451) (5924 -948) (1828 0) (2056 -6340) (6637 -5650) (1899 -3703) (2472 -7677) (3007 -5311) (6187 -6975) (962 -2663) (4401 -4235) (2764 -1040) (3837 -7985) (4788 -6957) (4372 -5620) (5101 -2081) (3268 -3412) (3701 -2081) (5534 -3412) (5516 -4812) (1395 -1332))
STRUCTURE-BONDS ((20 21 1 :UP) (18 19 1) (17 20 1) (17 19 1) (16 21 1) (15 16 2) (14 15 1) (13 22 1) (19 13 1 :DOWN) (12 20 1) (12 18 1) (11 22 1) (10 15 1) (16 9 1) (8 14 2) (18 7 1 :UP) (7 11 1) (21 6 1) (6 10 2) (9 5 2) (5 8 1) (4 22 1) (17 3 1 :DOWN) (2 22 2) (1 14 1)) ((20 21 1 :UP) (18 19 1) (17 20 1) (17 19 1) (16 21 :AROMATIC) (15 16 :AROMATIC) (14 15 :AROMATIC) (13 22 1) (19 13 1 :DOWN) (12 20 1) (12 18 1) (11 22 1) (10 15 :AROMATIC) (16 9 :AROMATIC) (8 14 :AROMATIC) (18 7 1 :UP) (7 11 1) (21 6 :AROMATIC) (6 10 :AROMATIC) (9 5 :AROMATIC) (5 8 :AROMATIC) (4 22 1) (17 3 1 :DOWN) (2 22 2) (1 14 1))
DADP 2'-deoxyadenosine-5'-diphosphate AROMATIC-RINGS NIL ((6 8 15 16 22) (9 13 21 14 15 16))
ATOM-CHARGES ((25 -1) (5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((5314 -3306) (3672 -3306) (7291 -1325) (5312 -1664) (3672 -1664) (9981 -4788) (6747 -3030) (9500 -5463) (7990 -3958) (6136 -2484) (8186 -3251) (4493 -2485) (7279 -4377) (7990 -5618) (8710 -5208) (8710 -4377) (7527 -2773) (7776 -1988) (8602 -1988) (8854 -2773) (7279 -5208) (9498 -4129) (5314 -2485) (3672 -2485) (2853 -2483) (7987 -6443)) ((5313 -3305) (3671 -3305) (7289 -1325) (5310 -1664) (3671 -1664) (9978 -4787) (6745 -3029) (9497 -5461) (7988 -3957) (6134 -2483) (8184 -3250) (4492 -2484) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (7525 -2772) (7774 -1987) (8599 -1987) (8852 -2772) (7277 -5206) (9495 -4128) (5312 -2484) (3671 -2484) (2852 -2482) (7985 -6441))
STRUCTURE-BONDS ((26 14 1) (1 23 2) (2 24 2) (18 3 1 :DOWN) (4 23 1) (5 24 1) (8 6 2) (6 22 1) (7 10 1) (17 7 1 :UP) (15 8 1) (13 9 2) (9 16 1) (10 23 1) (11 17 1) (11 20 1) (25 24 1) (12 23 1) (12 24 1) (21 13 1) (15 14 1) (14 21 2) (16 15 2) (22 16 1) (17 18 1) (18 19 1) (19 20 1) (20 22 1 :UP)) ((26 14 1) (1 23 2) (2 24 2) (18 3 1 :DOWN) (4 23 1) (5 24 1) (8 6 :AROMATIC) (6 22 :AROMATIC) (7 10 1) (17 7 1 :UP) (15 8 :AROMATIC) (13 9 :AROMATIC) (9 16 :AROMATIC) (10 23 1) (11 17 1) (11 20 1) (25 24 1) (12 23 1) (12 24 1) (21 13 :AROMATIC) (15 14 :AROMATIC) (14 21 :AROMATIC) (16 15 :AROMATIC) (22 16 :AROMATIC) (17 18 1) (18 19 1) (19 20 1) (20 22 1 :UP))
DCDP dCDP AROMATIC-RINGS NIL (6 7 18 12 9 13)
ATOM-CHARGES ((24 -1) (22 -1) (5 -1)) NIL
STRUCTURE-BONDS ((24 23 1) (22 23 1) (21 23 2) (20 23 1) (1 13 1) (2 12 2) (3 19 2) (14 4 1 :DOWN) (5 19 1) (7 6 2) (6 13 1) (18 7 1) (8 10 1) (16 8 1 :UP) (9 12 1) (13 9 2) (10 19 1) (11 16 1) (11 17 1) (20 19 1) (12 18 1) (14 15 1) (14 16 1) (15 17 1) (17 18 1 :UP)) ((24 23 1) (22 23 1) (21 23 2) (20 23 1) (1 13 1) (2 12 2) (3 19 2) (14 4 1 :DOWN) (5 19 1) (7 6 :AROMATIC) (6 13 :AROMATIC) (18 7 :AROMATIC) (8 10 1) (16 8 1 :UP) (9 12 :AROMATIC) (13 9 :AROMATIC) (10 19 1) (11 16 1) (11 17 1) (20 19 1) (12 18 :AROMATIC) (14 15 1) (14 16 1) (15 17 1) (17 18 1 :UP))
DGDP 2'-deoxyguanosine-5'-diphosphate AROMATIC-RINGS NIL ((12 9 24 20 19) (13 18 19 20 27 17))
ATOM-CHARGES ((8 -1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((3608 -2768) (5029 -5237) (819 -1981) (2463 -1981) (4440 0) (0 -1157) (819 -339) (2460 -339) (7024 -3586) (3896 -1705) (5751 -662) (6542 -4261) (4321 -4005) (3284 -1158) (5335 -1926) (1640 -1160) (4321 -3175) (5031 -4416) (5752 -4005) (5752 -3175) (4926 -662) (4676 -1449) (6004 -1449) (6540 -2927) (819 -1160) (2462 -1160) (5031 -2756)) ((3611 -2770) (5034 -5242) (820 -1983) (2465 -1983) (4444 0) (0 -1158) (820 -339) (2462 -339) (7030 -3589) (3900 -1707) (5756 -663) (6548 -4265) (4325 -4009) (3287 -1159) (5340 -1928) (1642 -1161) (4325 -3178) (5036 -4420) (5757 -4009) (5757 -3178) (4930 -663) (4680 -1450) (6010 -1450) (6546 -2930) (820 -1161) (2464 -1161) (5036 -2758) (3610 -4422))
STRUCTURE-BONDS ((23 24 1 :UP) (21 22 1) (20 24 1) (19 20 2) (19 18 1) (16 26 1) (16 25 1) (15 23 1) (15 22 1) (14 26 1) (18 13 1) (13 17 1) (27 20 1) (17 27 2) (12 19 1) (11 23 1) (11 21 1) (22 10 1 :UP) (10 14 1) (24 9 1) (9 12 2) (8 26 1) (7 25 1) (6 25 1) (21 5 1 :DOWN) (4 26 2) (3 25 2) (2 18 2) (1 17 1)) ((13 28 1) (23 24 1 :UP) (21 22 1) (20 24 :AROMATIC) (19 20 :AROMATIC) (19 18 :AROMATIC) (16 26 1) (16 25 1) (15 23 1) (15 22 1) (14 26 1) (18 13 :AROMATIC) (13 17 :AROMATIC) (27 20 :AROMATIC) (17 27 :AROMATIC) (12 19 :AROMATIC) (11 23 1) (11 21 1) (22 10 1 :UP) (10 14 1) (24 9 :AROMATIC) (9 12 :AROMATIC) (8 26 1) (7 25 1) (6 25 1) (21 5 1 :DOWN) (4 26 2) (3 25 2) (2 18 2) (1 17 1))
STRUCTURE-ATOMS (N O O O O O O O C C C N N O O O C C C C C C C N P P N) (N O O O O O O O C C C N N O O O C C C C C C C N P P N H)
DUDP dUDP AROMATIC-RINGS NIL (17 10 11 23 18 22)
ATOM-CHARGES ((8 -1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((6919 -5052) (5493 -2581) (819 -1981) (2463 -1981) (4440 0) (819 -339) (0 -1157) (2460 -339) (7641 -3820) (7641 -2990) (3896 -1705) (5750 -662) (3283 -1158) (5335 -1926) (1640 -1160) (6921 -4231) (6210 -2990) (4925 -662) (4676 -1448) (6004 -1448) (6210 -3820) (6921 -2570) (819 -1160) (2461 -1160)) ((9042 -7017) (11418 -8338) (9065 -4259) (1352 -3269) (4064 -3269) (7327 0) (1352 -559) (0 -1910) (4059 -559) (12610 -6305) (12610 -4935) (6429 -2814) (9490 -1093) (5418 -1911) (8805 -3179) (2707 -1914) (11421 -6982) (10248 -4935) (8127 -1093) (7716 -2390) (9908 -2390) (10248 -6305) (11421 -4242) (1352 -1914) (4062 -1914))
STRUCTURE-BONDS ((20 22 1 :UP) (18 19 1) (17 22 1) (21 17 1) (16 21 1) (15 24 1) (15 23 1) (14 20 1) (14 19 1) (13 24 1) (12 20 1) (12 18 1) (19 11 1 :UP) (11 13 1) (22 10 1) (9 16 1) (10 9 2) (8 24 1) (7 23 1) (6 23 1) (18 5 1 :DOWN) (4 24 2) (3 23 2) (2 17 2) (1 16 2)) ((21 23 1 :UP) (19 20 1) (18 23 :AROMATIC) (22 18 :AROMATIC) (17 22 :AROMATIC) (16 25 1) (16 24 1) (15 21 1) (15 20 1) (14 25 1) (13 21 1) (13 19 1) (20 12 1 :UP) (12 14 1) (23 11 :AROMATIC) (10 17 :AROMATIC) (11 10 :AROMATIC) (9 25 1) (8 24 1) (7 24 1) (19 6 1 :DOWN) (5 25 2) (4 24 2) (3 18 2) (2 17 2) (1 22 1))
STRUCTURE-ATOMS (O O O O O O O O C C C C O O O C C C C C N N P P) (H O O O O O O O O C C C C O O O C C C C C N N P P)
TDP dTDP AROMATIC-RINGS NIL (18 17 11 24 19 23)
ATOM-CHARGES ((9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((8358 -4231) (6924 -5052) (5499 -2578) (826 -1985) (2471 -1979) (4447 0) (0 -1161) (823 -336) (2469 -338) (7645 -2987) (3904 -1703) (5756 -662) (3292 -1157) (5342 -1924) (1650 -1159) (7645 -3817) (6925 -4227) (6215 -2987) (4931 -662) (4682 -1447) (6010 -1447) (6215 -3817) (6925 -2568) (825 -1161) (2471 -1159)) ((9038 -6976) (13806 -6989) (11436 -8344) (9083 -4259) (1364 -3279) (4082 -3269) (7345 0) (0 -1917) (1360 -555) (4078 -559) (12628 -4934) (6448 -2813) (9508 -1093) (5437 -1911) (8823 -3178) (2726 -1914) (12628 -6304) (11439 -6982) (10266 -4934) (8145 -1093) (7734 -2390) (9927 -2390) (10266 -6304) (11439 -4242) (1362 -1917) (4081 -1914))
STRUCTURE-BONDS ((21 23 1 :UP) (19 20 1) (18 23 1) (22 18 1) (17 22 1) (16 17 1) (15 25 1) (15 24 1) (14 21 1) (14 20 1) (13 25 1) (12 21 1) (12 19 1) (20 11 1 :UP) (11 13 1) (23 10 1) (10 16 2) (9 25 1) (8 24 1) (7 24 1) (19 6 1 :DOWN) (5 25 2) (4 24 2) (3 18 2) (2 17 2) (1 16 1)) ((22 24 1 :UP) (20 21 1) (19 24 :AROMATIC) (23 19 :AROMATIC) (18 23 :AROMATIC) (17 18 :AROMATIC) (16 26 1) (16 25 1) (15 22 1) (15 21 1) (14 26 1) (13 22 1) (13 20 1) (21 12 1 :UP) (12 14 1) (24 11 :AROMATIC) (11 17 :AROMATIC) (10 26 1) (9 25 1) (8 25 1) (20 7 1 :DOWN) (6 26 2) (5 25 2) (4 19 2) (3 18 2) (2 17 1) (1 23 1))
STRUCTURE-ATOMS (C O O O O O O O O C C C O O O C C C C C C N N P P) (H C O O O O O O O O C C C O O O C C C C C C N N P P)
DCMP dCMP AROMATIC-RINGS NIL (7 8 19 15 11 14)
ATOM-CHARGES ((6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((7632 -2472) (5720 -348) (824 -2126) (2930 0) (0 -1301) (824 -476) (6235 -2769) (5450 -2514) (2375 -1707) (4239 -667) (6676 -1410) (1650 -1314) (3826 -1937) (6848 -2217) (5891 -1155) (3414 -667) (3160 -1452) (4494 -1452) (5278 -1707) (825 -1301)) ((7633 -2472) (5721 -348) (824 -2126) (2930 0) (0 -1301) (824 -476) (6236 -2769) (5451 -2514) (2375 -1707) (4240 -667) (6677 -1410) (1650 -1314) (3827 -1937) (6849 -2217) (5892 -1155) (3415 -667) (3160 -1452) (4495 -1452) (5279 -1707) (825 -1301))
STRUCTURE-BONDS ((1 14 1) (2 15 2) (3 20 2) (16 4 1 :DOWN) (5 20 1) (6 20 1) (8 7 2) (7 14 1) (19 8 1) (9 12 1) (17 9 1 :UP) (10 16 1) (10 18 1) (14 11 2) (11 15 1) (12 20 1) (13 17 1) (13 18 1) (15 19 1) (16 17 1) (18 19 1 :UP)) ((1 14 1) (2 15 2) (3 20 2) (16 4 1 :DOWN) (5 20 1) (6 20 1) (8 7 :AROMATIC) (7 14 :AROMATIC) (19 8 :AROMATIC) (9 12 1) (17 9 1 :UP) (10 16 1) (10 18 1) (14 11 :AROMATIC) (11 15 :AROMATIC) (12 20 1) (13 17 1) (13 18 1) (15 19 :AROMATIC) (16 17 1) (18 19 1 :UP))
DUMP dUMP AROMATIC-RINGS NIL (14 8 9 20 15 19)
ATOM-CHARGES ((6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((5279 -5052) (3853 -2581) (822 -1981) (2799 0) (820 -339) (0 -1160) (6001 -3821) (6001 -2990) (2256 -1705) (4110 -663) (1643 -1158) (3695 -1926) (5280 -4231) (4570 -2990) (3285 -663) (3035 -1448) (4364 -1448) (4570 -3821) (5280 -2571) (821 -1160)) ((6289 -6978) (8657 -8286) (6319 -4233) (1348 -3249) (4591 0) (1344 -556) (0 -1902) (9842 -6266) (9842 -4904) (3699 -2796) (6740 -1087) (2695 -1899) (6060 -3159) (8660 -6939) (7494 -4904) (5387 -1087) (4978 -2375) (7157 -2375) (7494 -6266) (8660 -4216) (1347 -1902))
STRUCTURE-BONDS ((17 19 1 :UP) (15 16 1) (14 19 1) (18 14 1) (13 18 1) (12 17 1) (12 16 1) (11 20 1) (10 17 1) (10 15 1) (16 9 1 :UP) (9 11 1) (19 8 1) (7 13 1) (8 7 2) (6 20 1) (5 20 1) (15 4 1 :DOWN) (3 20 2) (2 14 2) (1 13 2)) ((18 20 1 :UP) (16 17 1) (15 20 :AROMATIC) (19 15 :AROMATIC) (14 19 :AROMATIC) (13 18 1) (13 17 1) (12 21 1) (11 18 1) (11 16 1) (17 10 1 :UP) (10 12 1) (20 9 :AROMATIC) (8 14 :AROMATIC) (9 8 :AROMATIC) (7 21 1) (6 21 1) (16 5 1 :DOWN) (4 21 2) (3 15 2) (2 14 2) (1 19 1))
STRUCTURE-ATOMS (O O O O O O C C C C O O C C C C C N N P) (H O O O O O O C C C C O O C C C C C N N P)
TMP dTMP AROMATIC-RINGS NIL (15 14 9 21 16 20)
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((6238 -4338) (4803 -5159) (3379 -2686) (821 -339) (2803 0) (823 -1984) (0 -1162) (5526 -3094) (2259 -1707) (4116 -664) (1645 -1160) (3700 -1929) (5526 -3925) (4805 -4336) (4093 -3094) (3289 -664) (3040 -1450) (4370 -1450) (4093 -3925) (4804 -2672) (822 -1162)) ((5566 -7206) (10320 -7178) (7946 -8535) (5590 -4444) (1358 -561) (4638 0) (1362 -3282) (0 -1922) (9143 -5119) (3737 -2825) (6810 -1098) (2722 -1919) (6122 -3191) (9143 -6494) (7950 -7174) (6772 -5119) (5442 -1098) (5029 -2399) (7230 -2399) (6772 -6494) (7948 -4420) (1360 -1922))
STRUCTURE-BONDS ((18 20 1 :UP) (16 17 1) (15 20 1) (19 15 1) (14 19 1) (13 14 1) (12 18 1) (12 17 1) (11 21 1) (10 18 1) (10 16 1) (17 9 1 :UP) (9 11 1) (20 8 1) (8 13 2) (7 21 1) (6 21 1) (16 5 1 :DOWN) (4 21 2) (3 15 2) (2 14 2) (1 13 1)) ((19 21 1 :UP) (17 18 1) (16 21 :AROMATIC) (20 16 :AROMATIC) (15 20 :AROMATIC) (14 15 :AROMATIC) (13 19 1) (13 18 1) (12 22 1) (11 19 1) (11 17 1) (18 10 1 :UP) (10 12 1) (21 9 :AROMATIC) (9 14 :AROMATIC) (8 22 1) (7 22 1) (17 6 1 :DOWN) (5 22 2) (4 16 2) (3 15 2) (2 14 1) (1 20 1))
STRUCTURE-ATOMS (C O O O O O O C C C O O C C C C C C N N P) (H C O O O O O O C C C O O C C C C C C N N P)
DATP dATP AROMATIC-RINGS NIL ((6 8 15 16 22) (9 13 21 14 15 16))
ATOM-CHARGES ((27 -1) (5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((5314 -3306) (3672 -3306) (7291 -1325) (5312 -1664) (3672 -1664) (9981 -4788) (6747 -3030) (9500 -5463) (7990 -3958) (6136 -2484) (8186 -3251) (4493 -2485) (7279 -4377) (7990 -5618) (8710 -5208) (8710 -4377) (7527 -2773) (7776 -1988) (8602 -1988) (8854 -2773) (7279 -5208) (9498 -4129) (5314 -2485) (3672 -2485) (2853 -2483) (2028 -3308) (2028 -1658) (1204 -2480) (2028 -2483) (7987 -6443)) ((5313 -3305) (3671 -3305) (7289 -1325) (5310 -1664) (3671 -1664) (9978 -4787) (6745 -3029) (9497 -5461) (7988 -3957) (6134 -2483) (8184 -3250) (4492 -2484) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (7525 -2772) (7774 -1987) (8599 -1987) (8852 -2772) (7277 -5206) (9495 -4128) (5312 -2484) (3671 -2484) (2852 -2482) (2027 -3307) (2027 -1657) (1204 -2479) (2027 -2482) (7985 -6441))
STRUCTURE-BONDS ((28 29 1) (27 29 1) (26 29 2) (25 29 1) (30 14 1) (1 23 2) (2 24 2) (18 3 1 :DOWN) (4 23 1) (5 24 1) (8 6 2) (6 22 1) (7 10 1) (17 7 1 :UP) (15 8 1) (13 9 2) (9 16 1) (10 23 1) (11 17 1) (11 20 1) (25 24 1) (12 23 1) (12 24 1) (21 13 1) (15 14 1) (14 21 2) (16 15 2) (22 16 1) (17 18 1) (18 19 1) (19 20 1) (20 22 1 :UP)) ((28 29 1) (27 29 1) (26 29 2) (25 29 1) (30 14 1) (1 23 2) (2 24 2) (18 3 1 :DOWN) (4 23 1) (5 24 1) (8 6 :AROMATIC) (6 22 :AROMATIC) (7 10 1) (17 7 1 :UP) (15 8 :AROMATIC) (13 9 :AROMATIC) (9 16 :AROMATIC) (10 23 1) (11 17 1) (11 20 1) (25 24 1) (12 23 1) (12 24 1) (21 13 :AROMATIC) (15 14 :AROMATIC) (14 21 :AROMATIC) (16 15 :AROMATIC) (22 16 :AROMATIC) (17 18 1) (18 19 1) (19 20 1) (20 22 1 :UP))
DCTP dCTP AROMATIC-RINGS NIL (11 12 25 20 15 21)
ATOM-CHARGES ((10 -1) (9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((8594 -5050) (7168 -2580) (853 -2010) (4139 -1981) (2497 -1981) (6116 0) (824 -332) (0 -1165) (4136 -339) (2497 -339) (9316 -3819) (9316 -2989) (5572 -1704) (7426 -662) (7885 -3819) (4959 -1157) (7011 -1926) (1678 -1156) (3317 -1159) (7885 -2989) (8596 -4229) (6601 -662) (6352 -1447) (7679 -1447) (8596 -2570) (839 -1171) (4138 -1159) (2497 -1159)) ((8591 -5049) (7166 -2579) (853 -2009) (4138 -1980) (2496 -1980) (6114 0) (824 -332) (0 -1165) (4135 -339) (2496 -339) (9313 -3818) (9313 -2988) (5570 -1704) (7424 -662) (7883 -3818) (4958 -1157) (7009 -1925) (1677 -1156) (3316 -1159) (7883 -2988) (8594 -4228) (6599 -662) (6350 -1447) (7677 -1447) (8594 -2569) (839 -1171) (4137 -1159) (2496 -1159))
STRUCTURE-BONDS ((1 21 1) (2 20 2) (3 26 2) (4 27 2) (5 28 2) (22 6 1 :DOWN) (7 26 1) (8 26 1) (9 27 1) (10 28 1) (12 11 2) (11 21 1) (25 12 1) (13 16 1) (23 13 1 :UP) (14 22 1) (14 24 1) (15 20 1) (21 15 2) (16 27 1) (17 23 1) (17 24 1) (18 26 1) (18 28 1) (19 27 1) (19 28 1) (20 25 1) (22 23 1) (24 25 1 :UP)) ((1 21 1) (2 20 2) (3 26 2) (4 27 2) (5 28 2) (22 6 1 :DOWN) (7 26 1) (8 26 1) (9 27 1) (10 28 1) (12 11 :AROMATIC) (11 21 :AROMATIC) (25 12 :AROMATIC) (13 16 1) (23 13 1 :UP) (14 22 1) (14 24 1) (15 20 :AROMATIC) (21 15 :AROMATIC) (16 27 1) (17 23 1) (17 24 1) (18 26 1) (18 28 1) (19 27 1) (19 28 1) (20 25 :AROMATIC) (22 23 1) (24 25 1 :UP))
DGTP dGTP AROMATIC-RINGS NIL ((15 12 29 24 23) (21 16 24 23 22 28))
ATOM-CHARGES ((10 -1) (9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((4784 -2998) (6205 -5466) (823 -1981) (4109 -1980) (2467 -1980) (6085 0) (0 -1154) (823 -331) (4107 -338) (2467 -338) (8198 -3816) (5542 -1704) (7395 -662) (7717 -4490) (6208 -2986) (4929 -1158) (6980 -1925) (1648 -1156) (3288 -1159) (5497 -3405) (6208 -4645) (6928 -4235) (6928 -3405) (6570 -662) (6321 -1448) (7648 -1448) (5497 -4235) (7715 -3157) (823 -1156) (4108 -1159) (2467 -1159)) ((7855 -7692) (7886 -4942) (10228 -9010) (1357 -3266) (6773 -3263) (4066 -3263) (10030 0) (0 -1902) (1357 -546) (6769 -558) (4066 -558) (13513 -6290) (9134 -2808) (12189 -1091) (12720 -7401) (10232 -4922) (8125 -1908) (11505 -3173) (2717 -1906) (5419 -1911) (9061 -5613) (10232 -7657) (11419 -6981) (11419 -5613) (10829 -1091) (10419 -2386) (12607 -2386) (9061 -6981) (12717 -5204) (1357 -1906) (6771 -1911) (4066 -1911))
STRUCTURE-BONDS ((26 28 1 :UP) (24 25 1) (23 28 1) (22 23 2) (27 21 1) (21 22 1) (20 27 1) (19 31 1) (19 30 1) (18 31 1) (18 29 1) (17 26 1) (17 25 1) (16 30 1) (23 15 1) (15 20 2) (14 22 1) (13 26 1) (13 24 1) (25 12 1 :UP) (12 16 1) (28 11 1) (11 14 2) (10 31 1) (9 30 1) (8 29 1) (7 29 1) (24 6 1 :DOWN) (5 31 2) (4 30 2) (3 29 2) (2 21 2) (1 20 1)) ((27 29 1 :UP) (25 26 1) (24 29 :AROMATIC) (23 24 :AROMATIC) (28 22 :AROMATIC) (22 23 :AROMATIC) (21 28 :AROMATIC) (20 32 1) (20 31 1) (19 32 1) (19 30 1) (18 27 1) (18 26 1) (17 31 1) (24 16 :AROMATIC) (16 21 :AROMATIC) (15 23 :AROMATIC) (14 27 1) (14 25 1) (26 13 1 :UP) (13 17 1) (29 12 :AROMATIC) (12 15 :AROMATIC) (11 32 1) (10 31 1) (9 30 1) (8 30 1) (25 7 1 :DOWN) (6 32 2) (5 31 2) (4 30 2) (3 22 2) (2 21 1) (1 28 1))
STRUCTURE-ATOMS (N O O O O O O O O O C C C N N O O O O C C C C C C C N N P P P) (H N O O O O O O O O O C C C N N O O O O C C C C C C C N N P P P)
DUTP dUTP AROMATIC-RINGS NIL (20 12 13 26 21 25)
ATOM-CHARGES ((10 -1) (9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((86107 -50510) (71855 -25803) (8674 -20019) (41557 -19807) (25131 -19807) (61328 0) (0 -11539) (8559 -3083) (41533 -3386) (25131 -3386) (93333 -38196) (93333 -29898) (55888 -17045) (74429 -6626) (49765 -11581) (70280 -19255) (16936 -11569) (33338 -11593) (86131 -42302) (79020 -29898) (66173 -6626) (63684 -14476) (76967 -14476) (79020 -38196) (86131 -25700) (8468 -11551) (41545 -11593) (25131 -11593)) ((11841 -7018) (14216 -8339) (11863 -4260) (1432 -3305) (6861 -3270) (4149 -3270) (10125 0) (0 -1905) (1413 -509) (6857 -559) (4149 -559) (15409 -6306) (15409 -4936) (9227 -2814) (12288 -1094) (8216 -1912) (11603 -3179) (2796 -1910) (5504 -1914) (14220 -6984) (13046 -4936) (10925 -1094) (10514 -2390) (12707 -2390) (13046 -6306) (14220 -4243) (1398 -1907) (6859 -1914) (4149 -1914))
STRUCTURE-BONDS ((23 25 1 :UP) (21 22 1) (20 25 1) (24 20 1) (19 24 1) (18 28 1) (18 27 1) (17 28 1) (17 26 1) (16 23 1) (16 22 1) (15 27 1) (14 23 1) (14 21 1) (22 13 1 :UP) (13 15 1) (25 12 1) (11 19 1) (12 11 2) (10 28 1) (9 27 1) (8 26 1) (7 26 1) (21 6 1 :DOWN) (5 28 2) (4 27 2) (3 26 2) (2 20 2) (1 19 2)) ((24 26 1 :UP) (22 23 1) (21 26 :AROMATIC) (25 21 :AROMATIC) (20 25 :AROMATIC) (19 29 1) (19 28 1) (18 29 1) (18 27 1) (17 24 1) (17 23 1) (16 28 1) (15 24 1) (15 22 1) (23 14 1 :UP) (14 16 1) (26 13 :AROMATIC) (12 20 :AROMATIC) (13 12 :AROMATIC) (11 29 1) (10 28 1) (9 27 1) (8 27 1) (22 7 1 :DOWN) (6 29 2) (5 28 2) (4 27 2) (3 21 2) (2 20 2) (1 25 1))
STRUCTURE-ATOMS (O O O O O O O O O O C C C C O O O O C C C C C N N P P P) (H O O O O O O O O O O C C C C O O O O C C C C C N N P P P)
TTP dTTP AROMATIC-RINGS NIL (21 20 13 27 22 26)
ATOM-CHARGES ((11 -1) (10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((10013 -4233) (8577 -5054) (7152 -2579) (826 -1988) (4123 -1980) (2477 -1986) (6100 0) (0 -1163) (823 -338) (4121 -339) (2474 -336) (9300 -2989) (5556 -1704) (7409 -662) (4944 -1158) (6995 -1925) (1651 -1161) (3302 -1159) (9300 -3818) (8580 -4229) (7869 -2989) (6584 -662) (6336 -1447) (7663 -1447) (7869 -3818) (8580 -2569) (825 -1163) (4123 -1159) (2476 -1161)) ((11833 -7039) (16591 -7014) (14212 -8374) (11851 -4274) (1368 -3294) (6832 -3281) (4104 -3291) (10107 0) (0 -1927) (1364 -560) (6828 -561) (4100 -557) (15409 -4952) (9206 -2823) (12277 -1097) (8192 -1918) (11590 -3190) (2736 -1924) (5471 -1921) (15409 -6327) (14216 -7007) (13038 -4952) (10910 -1097) (10498 -2398) (12698 -2398) (13038 -6327) (14216 -4257) (1367 -1927) (6831 -1921) (4103 -1924))
STRUCTURE-BONDS ((24 26 1 :UP) (22 23 1) (21 26 1) (25 21 1) (20 25 1) (19 20 1) (18 29 1) (18 28 1) (17 29 1) (17 27 1) (16 24 1) (16 23 1) (15 28 1) (14 24 1) (14 22 1) (23 13 1 :UP) (13 15 1) (26 12 1) (12 19 2) (11 29 1) (10 28 1) (9 27 1) (8 27 1) (22 7 1 :DOWN) (6 29 2) (5 28 2) (4 27 2) (3 21 2) (2 20 2) (1 19 1)) ((1 26 1) (2 20 1) (3 21 2) (4 22 2) (5 28 2) (6 29 2) (7 30 2) (23 8 1 :DOWN) (9 28 1) (10 28 1) (11 29 1) (12 30 1) (13 20 :AROMATIC) (27 13 :AROMATIC) (14 16 1) (24 14 1 :UP) (15 23 1) (15 25 1) (16 29 1) (17 24 1) (17 25 1) (18 28 1) (18 30 1) (19 29 1) (19 30 1) (20 21 :AROMATIC) (21 26 :AROMATIC) (26 22 :AROMATIC) (22 27 :AROMATIC) (23 24 1) (25 27 1 :UP))
STRUCTURE-ATOMS (C O O O O O O O O O O C C C O O O O C C C C C C N N P P P) (H C O O O O O O O O O O C C C O O O O C C C C C C N N P P P)
CDP CDP AROMATIC-RINGS NIL (9 10 23 17 12 18)
ATOM-CHARGES ((15 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((8605000 -5058300) (7178000 -2584800) (4144600 -1984100) (2499900 -1984100) (6123800 -1300) (7919100 0) (4142000 -340400) (2499900 -340400) (9328100 -3825500) (9328100 -2994400) (5579300 -1707800) (7895500 -3825500) (4966300 -1160500) (7020100 -1929300) (1679900 -1159600) (3321800 -1162300) (7895500 -2994400) (8607200 -4236400) (6609100 -664400) (7435500 -664400) (6359700 -1450800) (7689600 -1450800) (8607200 -2574400) (4143700 -1162300) (2499900 -1162300)) ((8591800 -5050500) (7167000 -2580800) (4138200 -1981100) (2496100 -1981100) (6114400 -1300) (7907000 0) (4135700 -339900) (2496100 -339900) (9313800 -3819600) (9313800 -2989800) (5570700 -1705200) (7883400 -3819600) (4958700 -1158700) (7009300 -1926300) (1677300 -1157800) (3316700 -1160500) (7883400 -2989800) (8594000 -4229900) (6599000 -663400) (7424100 -663400) (6350000 -1448600) (7677800 -1448600) (8594000 -2570500) (4137300 -1160500) (2496100 -1160500))
STRUCTURE-BONDS ((1 18 1) (2 17 2) (3 24 2) (4 25 2) (19 5 1 :DOWN) (20 6 1 :DOWN) (7 24 1) (8 25 1) (10 9 2) (9 18 1) (23 10 1) (11 13 1) (21 11 1 :UP) (12 17 1) (18 12 2) (13 24 1) (14 21 1) (14 22 1) (15 25 1) (16 24 1) (16 25 1) (17 23 1) (19 20 1) (19 21 1) (20 22 1) (22 23 1 :UP)) ((1 18 1) (2 17 2) (3 24 2) (4 25 2) (19 5 1 :DOWN) (20 6 1 :DOWN) (7 24 1) (8 25 1) (10 9 :AROMATIC) (9 18 :AROMATIC) (23 10 :AROMATIC) (11 13 1) (21 11 1 :UP) (12 17 :AROMATIC) (18 12 :AROMATIC) (13 24 1) (14 21 1) (14 22 1) (15 25 1) (16 24 1) (16 25 1) (17 23 :AROMATIC) (19 20 1) (19 21 1) (20 22 1) (22 23 1 :UP))
UDP uridine-5'-diphosphate ATOM-CHARGES ((9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((6925500 -5058500) (5498400 -2584900) (820100 -1984200) (2464800 -1984200) (4444200 -1300) (6239700 0) (0 -1159600) (820100 -340500) (2462300 -340500) (7648700 -3825700) (7648700 -2994600) (3899600 -1707900) (3286700 -1160500) (5340500 -1929400) (1642000 -1162300) (6927700 -4236600) (6216000 -2994600) (4929600 -664500) (5755900 -664500) (4680200 -1450900) (6010100 -1450900) (6216000 -3825700) (6927700 -2574600) (820100 -1162300) (2463900 -1162300)) ((5485600 -4256800) (6925500 -5058500) (5498400 -2584900) (820100 -1984200) (2464800 -1984200) (4444200 -1300) (6239700 0) (0 -1159600) (820100 -340500) (2462300 -340500) (7648700 -3825700) (7648700 -2994600) (3899600 -1707900) (3286700 -1160500) (5340500 -1929400) (1642000 -1162300) (6927700 -4236600) (6216000 -2994600) (4929600 -664500) (5755900 -664500) (4680200 -1450900) (6010100 -1450900) (6216000 -3825700) (6927700 -2574600) (820100 -1162300) (2463900 -1162300))
STRUCTURE-BONDS ((21 23 1 :UP) (19 21 1) (18 20 1) (18 19 1) (17 23 1) (22 17 1) (16 22 1) (15 25 1) (15 24 1) (14 21 1) (14 20 1) (13 25 1) (20 12 1 :UP) (12 13 1) (23 11 1) (10 16 1) (11 10 2) (9 25 1) (8 24 1) (7 24 1) (19 6 1 :DOWN) (18 5 1 :DOWN) (4 25 2) (3 24 2) (2 17 2) (1 16 2)) ((22 24 1 :UP) (20 22 1) (19 21 1) (19 20 1) (18 24 1) (23 18 1) (17 23 1) (16 26 1) (16 25 1) (15 22 1) (15 21 1) (14 26 1) (21 13 1 :UP) (13 14 1) (24 12 1) (11 17 1) (12 11 2) (10 26 1) (9 25 1) (8 25 1) (20 7 1 :DOWN) (19 6 1 :DOWN) (5 26 2) (4 25 2) (3 18 2) (2 17 2) (1 23 1))
STRUCTURE-ATOMS (O O O O O O O O O C C C O O O C C C C C C N N P P) (H O O O O O O O O O C C C O O O C C C C C C N N P P)
ADP ADP AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((27 -1) (25 -1) (3 -1)) NIL
STRUCTURE-BONDS ((27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
GDP GDP AROMATIC-RINGS NIL ((12 10 24 19 18) (27 19 18 17 28 16))
ATOM-CHARGES ((9 -1) (8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((372340 -267630) (514540 -514580) (81950 -198610) (246270 -198610) (444050 -490) (623700 0) (0 -116230) (81950 -34380) (246020 -34380) (713970 -349460) (389630 -171010) (665840 -416930) (328390 -116320) (533590 -193130) (164060 -116500) (443660 -308360) (514770 -432470) (586800 -391400) (586800 -308360) (492530 -66750) (575110 -66750) (467630 -145330) (600500 -145330) (665640 -283550) (81950 -116500) (246180 -116500) (514770 -266390) (443660 -391400)) ((372350 -267640) (514560 -514600) (81950 -198620) (246280 -198620) (444060 -490) (623720 0) (0 -116230) (81950 -34380) (246030 -34380) (713990 -349470) (389640 -171020) (665860 -416940) (328400 -116320) (533610 -193140) (164070 -116500) (443670 -308370) (514790 -432480) (586820 -391410) (586820 -308370) (492550 -66750) (575130 -66750) (467640 -145330) (600520 -145330) (665660 -283560) (81950 -116500) (246190 -116500) (514790 -266400) (443670 -391410) (372220 -432660))
STRUCTURE-BONDS ((23 24 1 :UP) (21 23 1) (20 22 1) (20 21 1) (19 24 1) (18 19 2) (17 18 1) (15 26 1) (15 25 1) (14 23 1) (14 22 1) (13 26 1) (28 17 1) (16 28 1) (19 27 1) (27 16 2) (12 18 1) (22 11 1 :UP) (11 13 1) (24 10 1) (10 12 2) (9 26 1) (8 25 1) (7 25 1) (21 6 1 :DOWN) (20 5 1 :DOWN) (4 26 2) (3 25 2) (2 17 2) (1 16 1)) ((28 29 1) (23 24 1 :UP) (21 23 1) (20 22 1) (20 21 1) (19 24 :AROMATIC) (18 19 :AROMATIC) (17 18 :AROMATIC) (15 26 1) (15 25 1) (14 23 1) (14 22 1) (13 26 1) (28 17 :AROMATIC) (16 28 :AROMATIC) (19 27 :AROMATIC) (27 16 :AROMATIC) (12 18 :AROMATIC) (22 11 1 :UP) (11 13 1) (24 10 :AROMATIC) (10 12 :AROMATIC) (9 26 1) (8 25 1) (7 25 1) (21 6 1 :DOWN) (20 5 1 :DOWN) (4 26 2) (3 25 2) (2 17 2) (1 16 1))
STRUCTURE-ATOMS (N O O O O O O O O C C N O O O C C C C C C C C N P P N N) (N O O O O O O O O C C N O O O C C C C C C C C N P P N N H)
AMP AMP AROMATIC-RINGS NIL ((4 6 13 14 20) (7 11 19 12 13 14))
ATOM-CHARGES ((10 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((5314 -3306) (7291 -1325) (5312 -1664) (9981 -4788) (6747 -3030) (9500 -5463) (7990 -3958) (6136 -2484) (8186 -3251) (4493 -2485) (7279 -4377) (7990 -5618) (8710 -5208) (8710 -4377) (7527 -2773) (7776 -1988) (8602 -1988) (8854 -2773) (7279 -5208) (9498 -4129) (5314 -2485) (7987 -6443) (9087 -1320)) ((5313 -3305) (7289 -1325) (5310 -1664) (9978 -4787) (6745 -3029) (9497 -5461) (7988 -3957) (6134 -2483) (8184 -3250) (4492 -2484) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (7525 -2772) (7774 -1987) (8599 -1987) (8852 -2772) (7277 -5206) (9495 -4128) (5312 -2484) (7985 -6441) (9084 -1320))
STRUCTURE-BONDS ((17 23 1 :DOWN) (22 12 1) (1 21 2) (16 2 1 :DOWN) (3 21 1) (6 4 2) (4 20 1) (5 8 1) (15 5 1 :UP) (13 6 1) (11 7 2) (7 14 1) (8 21 1) (9 15 1) (9 18 1) (10 21 1) (19 11 1) (13 12 1) (12 19 2) (14 13 2) (20 14 1) (15 16 1) (16 17 1) (17 18 1) (18 20 1 :UP)) ((17 23 1 :DOWN) (22 12 1) (1 21 2) (16 2 1 :DOWN) (3 21 1) (6 4 :AROMATIC) (4 20 :AROMATIC) (5 8 1) (15 5 1 :UP) (13 6 :AROMATIC) (11 7 :AROMATIC) (7 14 :AROMATIC) (8 21 1) (9 15 1) (9 18 1) (10 21 1) (19 11 :AROMATIC) (13 12 :AROMATIC) (12 19 :AROMATIC) (14 13 :AROMATIC) (20 14 :AROMATIC) (15 16 1) (16 17 1) (17 18 1) (18 20 1 :UP))
CMP CMP AROMATIC-RINGS NIL (7 8 20 14 10 15)
ATOM-CHARGES ((13 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((8591700 -5050500) (7166900 -2580800) (4138200 -1981100) (6114300 -1300) (7906900 0) (4135700 -339900) (9313700 -3819600) (9313700 -2989800) (5570600 -1705200) (7883300 -3819600) (4958700 -1158700) (7009200 -1926300) (3316700 -1160500) (7883300 -2989800) (8593900 -4229900) (6598900 -663400) (7424000 -663400) (6349900 -1448600) (7677700 -1448600) (8593900 -2570500) (4137300 -1160500)) ((8591800 -5050500) (7167000 -2580800) (4138200 -1981100) (6114400 -1300) (7907000 0) (4135700 -339900) (9313800 -3819600) (9313800 -2989800) (5570700 -1705200) (7883400 -3819600) (4958700 -1158700) (7009300 -1926300) (3316700 -1160500) (7883400 -2989800) (8594000 -4229900) (6599000 -663400) (7424100 -663400) (6350000 -1448600) (7677800 -1448600) (8594000 -2570500) (4137300 -1160500))
STRUCTURE-BONDS ((1 15 1) (2 14 2) (3 21 2) (16 4 1 :DOWN) (17 5 1 :DOWN) (6 21 1) (8 7 2) (7 15 1) (20 8 1) (9 11 1) (18 9 1 :UP) (10 14 1) (15 10 2) (11 21 1) (12 18 1) (12 19 1) (13 21 1) (14 20 1) (16 17 1) (16 18 1) (17 19 1) (19 20 1 :UP)) ((1 15 1) (2 14 2) (3 21 2) (16 4 1 :DOWN) (17 5 1 :DOWN) (6 21 1) (8 7 :AROMATIC) (7 15 :AROMATIC) (20 8 :AROMATIC) (9 11 1) (18 9 1 :UP) (10 14 :AROMATIC) (15 10 :AROMATIC) (11 21 1) (12 18 1) (12 19 1) (13 21 1) (14 20 :AROMATIC) (16 17 1) (16 18 1) (17 19 1) (19 20 1 :UP))
GMP guanosine-5'-phosphate AROMATIC-RINGS NIL ((8 6 21 15 14) (9 15 14 13 20 12))
ATOM-CHARGES ((23 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((6564 -3969) (7985 -6437) (5818 -3019) (7794 -1040) (5816 -1378) (9978 -4787) (7251 -2743) (9497 -5461) (7988 -3957) (6639 -2197) (8689 -2964) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (8030 -2487) (8279 -1702) (9104 -1702) (9358 -2487) (7277 -5206) (9495 -4128) (5818 -2199) (4992 -2200) (9590 -1035)) ((6564 -3969) (7985 -6437) (5818 -3019) (7794 -1040) (5816 -1378) (9978 -4787) (7251 -2743) (9497 -5461) (7988 -3957) (6639 -2197) (8689 -2964) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (8030 -2487) (8279 -1702) (9104 -1702) (9358 -2487) (7277 -5206) (9495 -4128) (5818 -2199) (4992 -2200) (9590 -1035) (6562 -5618))
STRUCTURE-BONDS ((19 21 1 :UP) (18 19 1) (17 18 1) (16 17 1) (15 21 1) (14 15 2) (20 13 1) (13 14 1) (12 20 1) (11 19 1) (11 16 1) (10 22 1) (15 9 1) (9 12 2) (8 14 1) (16 7 1 :UP) (7 10 1) (21 6 1) (6 8 2) (5 22 1) (17 4 1 :DOWN) (3 22 2) (2 13 2) (1 12 1) (22 23 1) (18 24 1 :DOWN)) ((20 25 1) (19 21 1 :UP) (18 19 1) (17 18 1) (16 17 1) (15 21 :AROMATIC) (14 15 :AROMATIC) (20 13 :AROMATIC) (13 14 :AROMATIC) (12 20 :AROMATIC) (11 19 1) (11 16 1) (10 22 1) (15 9 :AROMATIC) (9 12 :AROMATIC) (8 14 :AROMATIC) (16 7 1 :UP) (7 10 1) (21 6 :AROMATIC) (6 8 :AROMATIC) (5 22 1) (17 4 1 :DOWN) (3 22 2) (2 13 2) (1 12 1) (22 23 1) (18 24 1 :DOWN))
STRUCTURE-ATOMS (N O O O O C C N N O O C C C C C C C C N N P O O) (N O O O O C C N N O O C C C C C C C C N N P O O H)
IMP inosine-5'-phosphate AROMATIC-RINGS NIL ((11 9 23 17 16) (8 12 17 16 15 22))
ATOM-CHARGES ((6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((347910 -495510) (81920 -49610) (281760 0) (460710 -770) (82140 -215690) (0 -133660) (277090 -289520) (547120 -330560) (225530 -169620) (499040 -397970) (348140 -247580) (164390 -133440) (369570 -193320) (348140 -413480) (420090 -372460) (420090 -289520) (328840 -67200) (412110 -67200) (302800 -145470) (436950 -143810) (277090 -372460) (498810 -264470) (82030 -133660)) ((340000 -690000) (579490 -825350) (136450 -82630) (469310 0) (767380 -1290) (136820 -359270) (0 -222630) (461530 -482240) (911310 -550600) (375650 -282530) (831220 -662880) (579880 -412390) (273820 -222270) (615580 -322010) (579880 -688710) (699720 -620390) (699720 -482240) (547740 -111930) (686440 -111930) (504360 -242310) (727810 -239540) (461530 -620390) (830850 -440510) (136640 -222630))
STRUCTURE-BONDS ((20 22 1 :UP) (18 20 1) (17 19 1) (17 18 1) (16 22 1) (15 16 2) (21 14 1) (14 15 1) (13 20 1) (13 19 1) (12 23 1) (16 11 1) (10 15 1) (19 9 1 :UP) (9 12 1) (22 8 1) (8 10 2) (7 21 1) (11 7 2) (6 23 1) (5 23 1) (18 4 1 :DOWN) (17 3 1 :DOWN) (2 23 2) (1 14 2)) ((21 23 1 :UP) (19 21 1) (18 20 1) (18 19 1) (17 23 :AROMATIC) (16 17 :AROMATIC) (22 15 :AROMATIC) (15 16 :AROMATIC) (14 21 1) (14 20 1) (13 24 1) (17 12 :AROMATIC) (11 16 :AROMATIC) (20 10 1 :UP) (10 13 1) (23 9 :AROMATIC) (9 11 :AROMATIC) (8 22 :AROMATIC) (12 8 :AROMATIC) (7 24 1) (6 24 1) (19 5 1 :DOWN) (18 4 1 :DOWN) (3 24 2) (2 15 2) (1 22 1))
STRUCTURE-ATOMS (O O O O O O C C C N N O O C C C C C C C N N P) (H O O O O O O C C C N N O O C C C C C C C N N P)
UMP uridine-5'-phosphate AROMATIC-RINGS NIL (14 9 10 21 15 20)
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((5274800 -5050200) (3850100 -2580700) (821400 -1981000) (2797600 -1300) (4590100 0) (0 -1160400) (818900 -339900) (5996800 -3819300) (5996800 -2989700) (2253800 -1705100) (1641900 -1158600) (3692400 -1926200) (5277000 -4229700) (4566500 -2989700) (3282200 -663400) (4107200 -663400) (3033200 -1448500) (4360900 -1448500) (4566500 -3819300) (5277000 -2570400) (820500 -1160400)) ((6301700 -6990700) (8671800 -8302500) (6329500 -4242600) (1350400 -3256700) (4599200 -2100) (7546100 0) (0 -1907700) (1346300 -558800) (9858800 -6279000) (9858800 -4915000) (3705300 -2803200) (2699300 -1904800) (6070300 -3166700) (8675400 -6953600) (7507300 -4915000) (5395900 -1090700) (6752200 -1090700) (4986500 -2381400) (7169300 -2381400) (7507300 -6279000) (8675400 -4225700) (1348900 -1907700))
STRUCTURE-BONDS ((18 20 1 :UP) (16 18 1) (15 17 1) (15 16 1) (14 20 1) (19 14 1) (13 19 1) (12 18 1) (12 17 1) (11 21 1) (17 10 1 :UP) (10 11 1) (20 9 1) (8 13 1) (9 8 2) (7 21 1) (6 21 1) (16 5 1 :DOWN) (15 4 1 :DOWN) (3 21 2) (2 14 2) (1 13 2)) ((19 21 1 :UP) (17 19 1) (16 18 1) (16 17 1) (15 21 :AROMATIC) (20 15 :AROMATIC) (14 20 :AROMATIC) (13 19 1) (13 18 1) (12 22 1) (18 11 1 :UP) (11 12 1) (21 10 :AROMATIC) (9 14 :AROMATIC) (10 9 :AROMATIC) (8 22 1) (7 22 1) (17 6 1 :DOWN) (16 5 1 :DOWN) (4 22 2) (3 15 2) (2 14 2) (1 20 1))
STRUCTURE-ATOMS (O O O O O O O C C C O O C C C C C C N N P) (H O O O O O O O C C C O O C C C C C C N N P)
ATP ATP ATOM-CHARGES ((29 -1) (25 -1) (3 -1)) NIL
GTP GTP AROMATIC-RINGS NIL ((15 13 30 24 23) (21 16 24 23 22 29))
ATOM-CHARGES ((11 -1) (10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((487520 -302630) (629610 -549370) (83000 -199470) (413480 -198450) (248450 -199160) (611090 -490) (790600 0) (0 -117140) (82750 -34550) (413230 -34350) (248200 -34240) (828870 -384380) (556720 -170870) (780780 -451800) (629840 -301390) (495530 -116220) (700570 -192980) (165450 -116830) (330890 -116520) (558780 -343330) (629840 -467320) (701810 -426290) (701810 -343330) (634650 -145210) (659550 -66700) (742050 -66700) (767420 -145210) (558780 -426290) (780580 -318530) (82910 -117010) (413390 -116400) (248360 -116700)) ((799420 -773020) (802670 -498250) (1036600 -904500) (136650 -328410) (680770 -326730) (409050 -327900) (1006110 -810) (1301660 0) (0 -192860) (136240 -56880) (680360 -56550) (408640 -56370) (1364670 -632860) (916600 -281320) (1285490 -743860) (1036980 -496210) (815860 -191340) (1153430 -317720) (272400 -192350) (544790 -191840) (919990 -565260) (1036980 -769410) (1155470 -701860) (1155470 -565260) (1044900 -239070) (1085900 -109810) (1221730 -109810) (1263500 -239070) (919990 -701860) (1285160 -524440) (136500 -192650) (680620 -191640) (408900 -192130))
STRUCTURE-BONDS ((27 29 1 :UP) (26 27 1) (25 26 1) (24 25 1) (23 29 1) (22 23 2) (28 21 1) (21 22 1) (20 28 1) (19 32 1) (19 31 1) (18 32 1) (18 30 1) (17 27 1) (17 24 1) (16 31 1) (23 15 1) (15 20 2) (14 22 1) (24 13 1 :UP) (13 16 1) (29 12 1) (12 14 2) (11 32 1) (10 31 1) (9 30 1) (8 30 1) (26 7 1 :DOWN) (25 6 1 :DOWN) (5 32 2) (4 31 2) (3 30 2) (2 21 2) (1 20 1)) ((28 30 1 :UP) (27 28 1) (26 27 1) (25 26 1) (24 30 :AROMATIC) (23 24 :AROMATIC) (29 22 :AROMATIC) (22 23 :AROMATIC) (21 29 :AROMATIC) (20 33 1) (20 32 1) (19 33 1) (19 31 1) (18 28 1) (18 25 1) (17 32 1) (24 16 :AROMATIC) (16 21 :AROMATIC) (15 23 :AROMATIC) (25 14 1 :UP) (14 17 1) (30 13 :AROMATIC) (13 15 :AROMATIC) (12 33 1) (11 32 1) (10 31 1) (9 31 1) (27 8 1 :DOWN) (26 7 1 :DOWN) (6 33 2) (5 32 2) (4 31 2) (3 22 2) (2 21 1) (1 29 1))
STRUCTURE-ATOMS (N O O O O O O O O O O C C N N O O O O C C C C C C C C N N P P P) (H N O O O O O O O O O O C C N N O O O O C C C C C C C C N N P P P)
CTP CTP AROMATIC-RINGS NIL (12 13 26 20 15 21)
ATOM-CHARGES ((11 -1) (10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((8591700 -5050500) (7166900 -2580800) (852900 -2010600) (4138200 -1981100) (2496100 -1981100) (6114300 -1300) (7906900 0) (0 -1166400) (824400 -333400) (4135700 -339900) (2496100 -339900) (9313700 -3819600) (9313700 -2989800) (5570600 -1705200) (7883300 -3819600) (4958700 -1158700) (7009200 -1926300) (1677300 -1157800) (3316700 -1160500) (7883300 -2989800) (8593900 -4229900) (6598900 -663400) (7424000 -663400) (6349900 -1448600) (7677700 -1448600) (8593900 -2570500) (838700 -1172000) (4137300 -1160500) (2496100 -1160500)) ((8591800 -5050500) (7167000 -2580800) (852900 -2010600) (4138200 -1981100) (2496100 -1981100) (6114400 -1300) (7907000 0) (0 -1166400) (824400 -333400) (4135700 -339900) (2496100 -339900) (9313800 -3819600) (9313800 -2989800) (5570700 -1705200) (7883400 -3819600) (4958700 -1158700) (7009300 -1926300) (1677300 -1157800) (3316700 -1160500) (7883400 -2989800) (8594000 -4229900) (6599000 -663400) (7424100 -663400) (6350000 -1448600) (7677800 -1448600) (8594000 -2570500) (838700 -1172000) (4137300 -1160500) (2496100 -1160500))
STRUCTURE-BONDS ((25 26 1 :UP) (23 25 1) (22 24 1) (22 23 1) (20 26 1) (19 29 1) (19 28 1) (18 29 1) (18 27 1) (17 25 1) (17 24 1) (16 28 1) (21 15 2) (15 20 1) (24 14 1 :UP) (14 16 1) (26 13 1) (12 21 1) (13 12 2) (11 29 1) (10 28 1) (9 27 1) (8 27 1) (23 7 1 :DOWN) (22 6 1 :DOWN) (5 29 2) (4 28 2) (3 27 2) (2 20 2) (1 21 1)) ((25 26 1 :UP) (23 25 1) (22 24 1) (22 23 1) (20 26 :AROMATIC) (19 29 1) (19 28 1) (18 29 1) (18 27 1) (17 25 1) (17 24 1) (16 28 1) (21 15 :AROMATIC) (15 20 :AROMATIC) (24 14 1 :UP) (14 16 1) (26 13 :AROMATIC) (12 21 :AROMATIC) (13 12 :AROMATIC) (11 29 1) (10 28 1) (9 27 1) (8 27 1) (23 7 1 :DOWN) (22 6 1 :DOWN) (5 29 2) (4 28 2) (3 27 2) (2 20 2) (1 21 1))
UTP UTP AROMATIC-RINGS NIL (20 13 14 27 21 26)
ATOM-CHARGES ((11 -1) (10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((8591200 -5050200) (7166500 -2580600) (852900 -2010500) (4137900 -1980900) (2496000 -1980900) (6114000 -1300) (7906500 0) (824400 -333400) (0 -1166300) (4135400 -339900) (2496000 -339900) (9313200 -3819300) (9313200 -2989600) (5570300 -1705100) (4958400 -1158600) (7008800 -1926200) (1677200 -1157700) (3316500 -1160400) (8593400 -4229700) (7882900 -2989600) (6598600 -663400) (7423600 -663400) (6349600 -1448500) (7677300 -1448500) (7882900 -3819300) (8593400 -2570300) (838700 -1172000) (4137000 -1160400) (2496000 -1160400)) ((11951800 -7088400) (14341600 -8430400) (11963300 -4307900) (1423800 -3356200) (6907500 -3306800) (4166600 -3306800) (10206300 -2200) (13198600 0) (1376200 -556600) (0 -1947000) (6903400 -567400) (4166600 -567400) (15546900 -6375700) (15546900 -4990700) (9298700 -2846400) (8277200 -1934100) (11700100 -3215500) (2799800 -1932600) (5536300 -1937100) (14345300 -7060700) (13159200 -4990700) (11015300 -1107400) (12392500 -1107400) (10599600 -2418100) (12816000 -2418100) (13159200 -6375700) (14345300 -4290700) (1400000 -1956400) (6906000 -1937100) (4166600 -1937100))
STRUCTURE-BONDS ((24 26 1 :UP) (22 24 1) (21 23 1) (21 22 1) (20 26 1) (25 20 1) (19 25 1) (18 29 1) (18 28 1) (17 29 1) (17 27 1) (16 24 1) (16 23 1) (15 28 1) (23 14 1 :UP) (14 15 1) (26 13 1) (12 19 1) (13 12 2) (11 29 1) (10 28 1) (9 27 1) (8 27 1) (22 7 1 :DOWN) (21 6 1 :DOWN) (5 29 2) (4 28 2) (3 27 2) (2 20 2) (1 19 2)) ((25 27 1 :UP) (23 25 1) (22 24 1) (22 23 1) (21 27 :AROMATIC) (26 21 :AROMATIC) (20 26 :AROMATIC) (19 30 1) (19 29 1) (18 30 1) (18 28 1) (17 25 1) (17 24 1) (16 29 1) (24 15 1 :UP) (15 16 1) (27 14 :AROMATIC) (13 20 :AROMATIC) (14 13 :AROMATIC) (12 30 1) (11 29 1) (10 28 1) (9 28 1) (23 8 1 :DOWN) (22 7 1 :DOWN) (6 30 2) (5 29 2) (4 28 2) (3 21 2) (2 20 2) (1 26 1))
STRUCTURE-ATOMS (O O O O O O O O O O O C C C O O O O C C C C C C N N P P P) (H O O O O O O O O O O O C C C O O O O C C C C C C N N P P P)
CPD-4210 trans-zeatin AROMATIC-RINGS NIL ((4 3 8 2 9 1) (3 6 5 7 4))
DISPLAY-COORDS-2D ((-19935 -34987) (-33566 -30701) (-23039 -21039) (-17460 -27116) (-10898 -15492) (-18983 -13855) (-9956 -23688) (-31092 -22831) (-27988 -36779) (-14356 -41065) (-6124 -40522) (-1538 -47380) (6694 -46837) (11280 -53697) (10341 -39437) (19513 -53154)) ((-19935 -34987) (-33566 -30701) (-23039 -21039) (-17460 -27116) (-10898 -15492) (-18983 -13855) (-9956 -23688) (-31092 -22831) (-27988 -36779) (-14356 -41065) (-6124 -40522) (-1538 -47380) (6694 -46837) (11280 -53695) (10341 -39437) (19513 -53153))
STRUCTURE-BONDS ((13 15 1) (14 16 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (5 6 1) (7 5 2) (4 7 1) (3 4 2) (6 3 1) (8 3 1) (2 8 2) (9 2 1) (1 9 2) (4 1 1)) ((13 15 1) (14 16 1) (13 14 1) (12 13 2) (11 12 1) (10 11 1) (1 10 1) (5 6 :AROMATIC) (7 5 :AROMATIC) (4 7 :AROMATIC) (3 4 :AROMATIC) (6 3 :AROMATIC) (8 3 :AROMATIC) (2 8 :AROMATIC) (9 2 :AROMATIC) (1 9 :AROMATIC) (4 1 :AROMATIC))
CPD-440 N-feruloyltyramine AROMATIC-RINGS NIL ((11 12 13 14 15 16) (2 3 4 5 6 1))
DISPLAY-COORDS-2D ((2866 6576) (2866 7405) (3577 7825) (4296 7405) (4296 6576) (3577 6166) (3575 5346) (4284 4934) (4995 5342) (3575 8645) (7386 2388) (7382 1559) (6670 1142) (5952 1565) (5956 2394) (6677 2801) (6669 322) (6683 3621) (5975 4036) (5981 4857) (6695 5260) (5229 1153) (4510 1573)) ((26208 60125) (26208 67708) (32704 71542) (39282 67708) (39282 60125) (32704 56375) (32683 48875) (39168 45107) (45673 48839) (32683 79042) (67529 21835) (67498 14252) (60987 10445) (54424 14305) (54455 21888) (61049 25611) (60977 2945) (61100 33111) (54631 36906) (54682 44406) (61216 48090) (47807 10538) (41236 14385))
STRUCTURE-BONDS ((22 23 1) (1 6 2) (14 22 1) (19 20 1) (20 21 2) (20 9 1) (18 19 2) (16 18 1) (13 17 1) (16 15 2) (15 14 1) (14 13 2) (13 12 1) (12 11 2) (11 16 1) (3 10 1) (8 9 1) (7 8 1) (6 7 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (2 1 1)) ((22 23 1) (1 6 :AROMATIC) (14 22 1) (19 20 1) (20 21 2) (20 9 1) (18 19 2) (16 18 1) (13 17 1) (16 15 :AROMATIC) (15 14 :AROMATIC) (14 13 :AROMATIC) (13 12 :AROMATIC) (12 11 :AROMATIC) (11 16 :AROMATIC) (3 10 1) (8 9 1) (7 8 1) (6 7 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC))
CPD-8941 cinnamoyltyramine AROMATIC-RINGS NIL ((2 3 4 5 6 1) (11 12 13 14 15 16))
DISPLAY-COORDS-2D ((2863 6570) (2863 7398) (3574 7818) (4292 7398) (4292 6570) (3574 6160) (3572 5341) (4280 4929) (4990 5337) (3572 8637) (7379 2386) (7375 1558) (6664 1141) (5946 1564) (5950 2392) (6671 2798) (6677 3618) (5969 4032) (5975 4852) (6689 5255)) ((2866 6576) (2866 7405) (3577 7825) (4296 7405) (4296 6576) (3577 6166) (3575 5346) (4284 4934) (4995 5342) (3575 8645) (7386 2388) (7382 1559) (6670 1142) (5952 1565) (5956 2394) (6677 2801) (6683 3621) (5975 4036) (5981 4857) (6695 5260))
STRUCTURE-BONDS ((2 1 2) (3 2 1) (4 3 2) (5 4 1) (6 5 2) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 2) (12 11 1) (13 12 2) (14 13 1) (15 14 2) (16 15 1) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 1)) ((2 1 :AROMATIC) (3 2 :AROMATIC) (4 3 :AROMATIC) (5 4 :AROMATIC) (6 5 :AROMATIC) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 :AROMATIC) (12 11 :AROMATIC) (13 12 :AROMATIC) (14 13 :AROMATIC) (15 14 :AROMATIC) (16 15 :AROMATIC) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 :AROMATIC))
CPD-8942 sinapoyltyramine AROMATIC-RINGS NIL ((2 3 4 5 6 1) (11 12 13 14 15 16))
DISPLAY-COORDS-2D ((2863 6570) (2863 7398) (3574 7818) (4292 7398) (4292 6570) (3574 6160) (3572 5341) (4280 4929) (4990 5337) (3572 8637) (7379 2386) (7375 1558) (6664 1141) (5946 1564) (5950 2392) (6671 2798) (6677 3618) (5969 4032) (5975 4852) (6689 5255) (6663 317) (8089 1146) (8647 496) (5231 1155) (4758 425)) ((2866 6576) (2866 7405) (3577 7825) (4296 7405) (4296 6576) (3577 6166) (3575 5346) (4284 4934) (4995 5342) (3575 8645) (7386 2388) (7382 1559) (6670 1142) (5952 1565) (5956 2394) (6677 2801) (6683 3621) (5975 4036) (5981 4857) (6695 5260) (6669 317) (8097 1147) (8655 497) (5236 1156) (4762 425))
STRUCTURE-BONDS ((24 25 1) (22 23 1) (14 24 1) (12 22 1) (13 21 1) (2 1 2) (3 2 1) (4 3 2) (5 4 1) (6 5 2) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 2) (12 11 1) (13 12 2) (14 13 1) (15 14 2) (16 15 1) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 1)) ((24 25 1) (22 23 1) (14 24 1) (12 22 1) (13 21 1) (2 1 :AROMATIC) (3 2 :AROMATIC) (4 3 :AROMATIC) (5 4 :AROMATIC) (6 5 :AROMATIC) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 :AROMATIC) (12 11 :AROMATIC) (13 12 :AROMATIC) (14 13 :AROMATIC) (15 14 :AROMATIC) (16 15 :AROMATIC) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 :AROMATIC))
CPD-8943 p-coumaroyltyramine AROMATIC-RINGS NIL ((2 3 4 5 6 1) (11 12 13 14 15 16))
DISPLAY-COORDS-2D ((2863 6570) (2863 7398) (3574 7818) (4292 7398) (4292 6570) (3574 6160) (3572 5341) (4280 4929) (4990 5337) (3572 8637) (7379 2386) (7375 1558) (6664 1141) (5946 1564) (5950 2392) (6671 2798) (6677 3618) (5969 4032) (5975 4852) (6689 5255) (6663 317)) ((2866 6576) (2866 7405) (3577 7825) (4296 7405) (4296 6576) (3577 6166) (3575 5346) (4284 4934) (4995 5342) (3575 8645) (7386 2388) (7382 1559) (6670 1142) (5952 1565) (5956 2394) (6677 2801) (6683 3621) (5975 4036) (5981 4857) (6695 5260) (6669 317))
STRUCTURE-BONDS ((13 21 1) (2 1 2) (3 2 1) (4 3 2) (5 4 1) (6 5 2) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 2) (12 11 1) (13 12 2) (14 13 1) (15 14 2) (16 15 1) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 1)) ((13 21 1) (2 1 :AROMATIC) (3 2 :AROMATIC) (4 3 :AROMATIC) (5 4 :AROMATIC) (6 5 :AROMATIC) (6 7 1) (7 8 1) (8 9 1) (3 10 1) (11 16 :AROMATIC) (12 11 :AROMATIC) (13 12 :AROMATIC) (14 13 :AROMATIC) (15 14 :AROMATIC) (16 15 :AROMATIC) (16 17 1) (17 18 2) (19 9 1) (19 20 2) (18 19 1) (1 6 :AROMATIC))
AICAR aminoimidazole carboxamide ribonucleotide AROMATIC-RINGS NIL (18 8 15 21 10)
ATOM-CHARGES ((22 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((-367 15950) (6692 -9441) (-4583 -15766) (-367 -29241) (-4583 -10450) (17783 4583) (13292 -24291) (10083 16866) (17783 -14483) (-367 -24291) (-13108 -10450) (6233 29150) (23466 12466) (-20991 -18425) (10083 8617) (6233 20900) (-20991 -10450) (17600 20075) (2383 5592) (13292 -29241) (-20991 -1925) (-29241 -10450)) ((-1254 54545) (-1254 -66144) (22884 -32288) (-15674 -53918) (-1254 -100000) (-15674 -35737) (60815 -66458) (60815 15674) (45455 -83072) (34483 57680) (60815 -49530) (-1254 -83072) (-44828 -35737) (21317 99687) (80251 42633) (45455 -66144) (-71787 -63009) (34483 29467) (21317 71473) (-71787 -35737) (60188 68652) (-15674 -70846) (8150 19122) (45455 -100000) (-71787 -6583) (-100000 -35737))
STRUCTURE-BONDS ((22 17 1) (21 17 2) (20 7 1) (19 15 1) (18 13 2) (17 11 1) (16 8 1) (6 15 1) (14 17 1) (13 6 1) (12 16 2) (11 5 1) (10 7 1) (9 7 1) (9 6 1) (8 18 1) (15 8 2) (5 3 1) (4 10 1) (3 10 1) (3 2 1) (2 9 1) (1 16 1)) ((26 20 1) (25 20 2) (24 9 1) (23 18 1) (22 4 1) (21 15 :AROMATIC) (20 13 1) (19 10 1) (8 18 :AROMATIC) (17 20 1) (16 9 1) (15 8 :AROMATIC) (14 19 2) (13 6 1) (12 9 1) (11 9 1) (11 8 1) (10 21 :AROMATIC) (18 10 :AROMATIC) (7 11 1) (6 4 1) (5 12 1) (4 12 1) (4 3 1) (3 11 1) (2 12 1) (1 19 1))
STRUCTURE-ATOMS (N O C O C N C C C C O O C O C C P N N O O O) (N H O C O C H N C C C C O O C H O C C P N H N O O O)
PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE phosphoribosyl-formamido-carboxamide AROMATIC-RINGS NIL (15 8 11 1 5)
ATOM-CHARGES ((16 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((101620 86520) (132810 -279700) (-39240 86520) (-197200 -180090) (101620 165000) (-197200 -14090) (132810 -230400) (230400 122750) (35210 196190) (-120730 -97590) (176070 47290) (35210 278690) (-39240 -97590) (174060 196190) (1010 -230400) (-279700 -97590) (-121740 86520) (176070 -135820) (-39240 -147900) (-197200 -97590) (1010 -279700) (35210 47290) (-40240 160980) (69420 -87530)) ((36331 30935) (47482 -100000) (-14029 30935) (-70504 -64388) (36331 58993) (-70504 -5036) (47482 -82374) (82374 43885) (12590 70144) (-43165 -34892) (62950 16906) (12590 99640) (62950 -66187) (-14029 -34892) (62230 70144) (360 -82374) (-100000 -34892) (-43525 30935) (62950 -48561) (47482 -64748) (-14029 -70504) (-14029 -52878) (-70504 -34892) (360 -100000) (12590 16906) (360 -64748) (-14388 57554) (24820 -31295))
STRUCTURE-BONDS ((24 18 1) (23 9 1) (22 1 1) (21 15 1) (20 10 1) (19 15 1) (19 24 1) (18 7 1) (18 11 1) (17 3 2) (16 20 1) (15 7 1) (14 5 1) (13 19 1) (12 9 2) (11 8 1) (10 13 1) (9 5 1) (8 14 2) (6 20 2) (5 1 2) (4 20 1) (3 22 1) (2 7 1) (1 11 1)) ((28 19 1) (27 9 1) (26 16 1) (25 1 1) (24 16 1) (23 10 1) (22 16 1) (22 28 1) (21 22 1) (20 7 1) (19 7 1) (19 11 1) (18 3 2) (17 23 1) (16 7 1) (15 5 :AROMATIC) (14 22 1) (13 19 1) (12 9 2) (11 8 :AROMATIC) (10 14 1) (9 5 1) (8 15 :AROMATIC) (6 23 2) (5 1 :AROMATIC) (4 23 1) (3 25 1) (2 7 1) (1 11 :AROMATIC))
STRUCTURE-ATOMS (C O C O C O C C C O N O C N C O O C C P O N N O) (C O C O C O C C C O N O H C N C O O C H H C P O N H N O)
PHOSPHORIBOSYL-FORMIMINO-AICAR-P phosphoribosylformiminoAICAR-phosphate AROMATIC-RINGS NIL (22 9 11 5 31)
ATOM-CHARGES ((34 -1) (29 -1) (11 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((272320 -256000) (-148080 -117960) (-355140 55220) (368940 -53960) (-183220 55220) (210820 200790) (-439220 55220) (437960 89100) (155610 121730) (437960 10040) (1250 -342590) (11290 10040) (239690 121730) (-355140 139300) (368940 -313730) (-276080 55220) (293650 89100) (-87840 62750) (-27610 -66510) (82820 -258510) (212080 -387770) (141800 10040) (75290 -62750) (175690 -258510) (293650 10040) (332550 -439220) (332550 -387770) (1250 -174430) (-355140 -28860) (-27610 -117960) (214590 -65260) (212080 -439220) (175690 -313730) (-82820 -258510) (1250 -258510) (-148080 -66510) (-183220 10040)) ((620000 -582857) (-337143 -268571) (25714 140000) (-808571 125714) (840000 -122857) (-417143 125714) (480000 457143) (-1000000 125714) (997143 202857) (354286 277143) (997143 22857) (2857 -780000) (-417143 -91429) (-62857 -37143) (25714 22857) (545714 277143) (-808571 317143) (840000 -714286) (840000 -831429) (757143 -768571) (-628571 125714) (668571 202857) (-200000 142857) (-62857 -151429) (188571 -588571) (482857 -882857) (322857 22857) (171429 -142857) (400000 -831429) (400000 -588571) (668571 22857) (757143 -1000000) (-337143 -37143) (757143 -882857) (2857 -397143) (-808571 -65714) (-62857 -268571) (488571 -148571) (482857 -1000000) (482857 -768571) (400000 -714286) (-188571 -588571) (2857 -588571) (-337143 -151429) (-417143 22857))
STRUCTURE-BONDS ((37 18 1) (37 36 1) (36 19 1) (35 20 1) (34 35 1) (33 1 1) (33 21 1) (31 25 1) (30 19 1) (29 3 1) (28 35 2) (27 26 1) (25 4 1) (24 33 1) (23 22 1) (22 31 2) (21 27 1) (21 32 1) (20 24 1) (18 12 1) (17 25 2) (16 5 1) (15 4 1) (15 27 1) (14 3 2) (13 17 1) (12 19 1) (12 23 1) (11 35 1) (10 8 2) (9 13 2) (8 17 1) (7 3 1) (6 13 1) (5 37 1) (4 10 1) (3 16 1) (2 36 1) (1 15 1)) ((45 23 1) (45 44 1) (44 24 1) (43 25 1) (42 43 1) (41 1 1) (41 26 1) (40 26 1) (38 31 1) (37 24 1) (36 4 1) (35 43 2) (34 32 1) (33 44 1) (31 5 :AROMATIC) (30 41 1) (29 41 1) (28 27 1) (27 38 2) (26 34 1) (26 39 1) (25 30 1) (23 15 1) (22 31 :AROMATIC) (21 6 1) (20 34 1) (19 18 1) (18 5 1) (18 34 1) (17 4 2) (16 22 1) (15 24 1) (15 28 1) (14 24 1) (13 45 1) (12 43 1) (11 9 :AROMATIC) (10 16 2) (9 22 :AROMATIC) (8 4 1) (7 16 1) (6 45 1) (5 11 :AROMATIC) (4 21 1) (3 15 1) (2 44 1) (1 18 1))
STRUCTURE-ATOMS (O O P N C N O N O C O C C O C O C O C O C C N C C O C O O O N O C O P C C) (O O H P N C N O N O C O H H C C O C H H O C O C O C C N H C C O H C O O O N O H C O P C C)
PHOSPHORIBULOSYL-FORMIMINO-AICAR-P phosphoribulosylformimino-AICAR-P AROMATIC-RINGS NIL (26 28 4 43 16)
ATOM-CHARGES ((26 -1) (12 -1) (10 1) (7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((17592 -2338) (-3300 6186) (27627 10857) (32986 5912) (-39586 6186) (3160 -38344) (-39586 -10723) (-10583 -11131) (33399 17044) (25154 -9895) (40822 -35458) (-5359 -29965) (36973 -43020) (-3300 -2338) (40822 -9895) (36973 -48105) (-32437 -2338) (-25015 -2338) (3160 -21440) (-10444 -2338) (24740 -48105) (24740 -43020) (20892 -29965) (47965 -2338) (47965 5912) (-48105 -2338) (19102 10857) (-17866 -10997) (3160 -29965) (11406 -29965) (31061 -29551) (20892 -35458) (10723 -9895) (4123 -2338) (-39586 -2338) (-17731 -2338) (32986 -2338)) ((3657 -486) (-686 1286) (5743 2257) (6857 1229) (-8229 1286) (657 -7971) (-8229 -2229) (-2200 -2314) (6943 3543) (5229 -2057) (8486 -7371) (-2171 1286) (-1114 -6229) (7686 -8943) (-686 -486) (8486 -2057) (7686 -10000) (-6743 -486) (-5200 -486) (657 -4457) (-2171 -486) (4343 -8400) (5143 -10000) (5143 -8943) (4343 -6229) (9971 -486) (-3686 1286) (9971 1229) (7686 -7914) (-10000 -486) (3971 2257) (-3714 -2286) (657 -6229) (2371 -6229) (6457 -6143) (8486 -8400) (5143 -7914) (4343 -7371) (2229 -2057) (857 -486) (-8229 -486) (-3686 -486) (6857 -486))
STRUCTURE-BONDS ((37 4 2) (36 20 1) (36 28 1) (35 17 1) (34 33 1) (34 14 1) (33 1 1) (32 22 1) (32 31 1) (31 11 1) (30 23 1) (29 30 1) (27 3 2) (26 35 1) (25 24 2) (24 15 1) (23 32 1) (22 21 1) (22 13 1) (20 14 1) (19 29 2) (18 36 1) (17 18 1) (15 37 1) (13 16 1) (12 29 1) (11 13 1) (11 15 1) (10 37 1) (9 3 1) (8 20 1) (7 35 1) (6 29 1) (5 35 2) (4 25 1) (3 4 1) (2 14 2) (1 10 2)) ((43 4 :AROMATIC) (42 21 1) (42 32 1) (41 18 1) (40 39 1) (40 15 1) (39 1 1) (38 24 1) (38 35 1) (37 24 1) (36 11 1) (35 11 1) (34 25 1) (33 34 1) (31 3 2) (30 41 1) (29 14 1) (28 26 :AROMATIC) (27 42 1) (26 16 :AROMATIC) (25 38 1) (24 23 1) (24 14 1) (22 38 1) (21 15 1) (20 33 2) (19 42 1) (18 19 1) (16 43 :AROMATIC) (14 17 1) (13 33 1) (12 21 1) (11 14 1) (11 16 1) (10 43 1) (9 3 1) (8 21 1) (7 41 1) (6 33 1) (5 41 2) (4 28 :AROMATIC) (3 4 1) (2 15 2) (1 10 2))
STRUCTURE-ATOMS (C O C C O O O O N N C O C C N O O C O C O C C C N O O O P O O C N C P C C) (C O C C O O O O N N C H O C C N O O C O C H O C C C H N H O O O P O O H H C N C P C C)
4-hydroxybenzoate 4-hydroxybenzoate ATOM-CHARGES (10 -1) NIL
STRUCTURE-BONDS ((9 8 1) (7 8 1) (8 3 2) (1 7 2) (6 10 1) (6 4 2) (5 2 2) (3 5 1) (2 6 1) (2 1 1)) ((9 8 1) (7 8 2) (8 3 1) (1 7 1) (6 10 1) (6 4 2) (5 2 1) (3 5 2) (2 6 1) (2 1 2))
BENZYL-ALCOHOL benzyl alcohol AROMATIC-RINGS NIL (2 3 4 5 6 1)
DISPLAY-COORDS-2D ((2188 -499) (2188 327) (2896 744) (3613 327) (3613 -499) (2896 -908) (2894 -1725) (3600 -2136)) ((20083 -4583) (20083 3000) (26579 6833) (33157 3000) (33157 -4583) (26579 -8333) (26558 -15833) (33043 -19601))
STRUCTURE-BONDS ((7 8 1) (6 7 1) (6 5 2) (5 4 1) (4 3 2) (3 2 1) (2 1 2) (1 6 1)) ((7 8 1) (6 7 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 6 :AROMATIC))
CPD-9016 6,8-dihydroxypurine DISPLAY-COORDS-2D ((-399560 -106880) (-256670 -106880) (-256670 -24370) (-178210 -132370) (-178210 1110) (-328120 -148130) (-399560 -24370) (-328120 16880) (-129730 -65630) (-47230 -65630) (-328120 99380)) ((-399570 -106880) (-256680 -106880) (-256680 -24370) (-178220 -132370) (-178220 1110) (-328130 -148130) (-399570 -24370) (-328130 16880) (-129730 -65630) (-47230 -65630) (-328130 99380))
CPD-9017 8-hydroxypurine DISPLAY-COORDS-2D ((-399550 -106880) (-256660 -106880) (-256660 -24370) (-178200 -132370) (-178200 1110) (-328110 -148130) (-399550 -24370) (-328110 16880) (-129730 -65630) (-47230 -65630)) ((-399560 -106880) (-256670 -106880) (-256670 -24370) (-178210 -132370) (-178210 1110) (-328120 -148130) (-399560 -24370) (-328120 16880) (-129730 -65630) (-47230 -65630))
URATE urate AROMATIC-RINGS NIL ((11 14 10 15 12) (8 7 11 12 9 13))
ATOM-CHARGES ((8 -1) (3 -1)) ((6 -1))
DISPLAY-COORDS-2D ((15358 -26147) (0 -2664) (15358 0) (7871 -4950) (15358 -17897) (23166 -4950) (23166 -12121) (7871 -12819) (31012 -14671) (31012 -1322) (35861 -7996) (44111 -7996)) ((9450 -267270) (702500 -2030) (485330 -403740) (246730 -420050) (712670 -257940) (0 -42810) (246730 0) (126440 -79510) (246730 -287510) (592380 -205940) (372160 -79510) (372160 -194730) (126440 -205940) (592380 -79510) (486370 -280370))
STRUCTURE-BONDS ((8 5 1) (5 7 1) (4 8 1) (6 3 1) (3 4 1) (2 4 1) (1 5 2) (9 7 1) (6 7 2) (6 10 1) (10 11 1) (9 11 1) (11 12 2)) ((12 15 :AROMATIC) (14 11 :AROMATIC) (11 12 :AROMATIC) (15 10 :AROMATIC) (10 14 :AROMATIC) (13 9 :AROMATIC) (9 12 :AROMATIC) (8 13 :AROMATIC) (11 7 :AROMATIC) (7 8 :AROMATIC) (6 8 1) (5 10 2) (4 9 2) (3 15 1) (2 14 1) (1 13 1))
STRUCTURE-ATOMS (O O N C C C C N N N C O) (H H H O O O N C C C C C N N N)
3-4-DIHYDROXYBENZOATE protocatechuate AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (11 -1) NIL
STRUCTURE-BONDS ((7 11 1) (3 10 1) (4 9 1) (7 8 2) (6 7 1) (1 6 2) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (2 1 1)) ((7 11 1) (3 10 1) (4 9 1) (7 8 2) (6 7 1) (1 6 :AROMATIC) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC))
BENZOATE benzoate AROMATIC-RINGS NIL (2 3 4 9 5 1)
ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19060) (-13707 -19060) (582 -2563)) ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19063) (-13707 -19063) (582 -2563))
STRUCTURE-BONDS ((6 7 2) (6 8 1) (5 6 1) (9 4 1) (4 3 2) (3 2 1) (2 1 2) (5 9 2) (1 5 1)) ((6 7 2) (6 8 1) (5 6 1) (9 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (5 9 :AROMATIC) (1 5 :AROMATIC))
CPD-110 salicylate AROMATIC-RINGS NIL (2 3 4 9 5 1)
ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19060) (-13707 -19060) (582 -2563) (7727 -6688)) ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (-6563 -6688) (-6563 -14938) (582 -19063) (-13707 -19063) (582 -2563) (7727 -6688))
STRUCTURE-BONDS ((9 10 1) (6 7 2) (6 8 1) (5 6 1) (9 4 1) (4 3 2) (3 2 1) (2 1 2) (5 9 2) (1 5 1)) ((9 10 1) (6 7 2) (6 8 1) (5 6 1) (9 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (5 9 :AROMATIC) (1 5 :AROMATIC))
CPD-674 trans-cinnamate AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (10 -1) NIL
DISPLAY-COORDS-2D ((7973 -3794) (7560 -4508) (6735 -4508) (6323 -3794) (6735 -3079) (7560 -3079) (6323 -2365) (5498 -2365) (5085 -1650) (4260 -1650) (5498 -936) (5085 -3079) (6735 -1650)) ((-13707 -2563) (-13707 5688) (-6563 9813) (582 5688) (582 -2563) (-6563 -6688) (-6563 -14938) (582 -19063) (582 -27313) (7727 -31438) (-6563 -31438))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (6 1 1) (5 7 1) (7 8 2) (8 9 1) (9 10 1) (9 11 2) (8 12 1) (7 13 1)) ((9 10 2) (9 11 1) (8 9 1) (7 8 2) (6 7 1) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (6 5 :AROMATIC) (1 6 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C O O H H) (C C C C C C C C C O O)
COUMARYL-ALCOHOL coumaryl-alcohol AROMATIC-RINGS NIL (10 8 9 11 3 5)
DISPLAY-COORDS-2D ((4281 -24145) (-27060 -19954) (-6286 -12845) (11752 -19681) (-2186 -19954) (19954 -24692) (26968 -20227) (-14396 -27060) (-18769 -19954) (-6378 -27060) (-14396 -12845)) ((1582 -8923) (-10000 -7374) (-2323 -4747) (4343 -7273) (-808 -7374) (7374 -9125) (9966 -7475) (-5320 -10000) (-6936 -7374) (-2357 -10000) (-5320 -4747))
STRUCTURE-BONDS ((11 9 2) (10 5 1) (9 8 1) (8 10 2) (7 6 1) (5 1 1) (5 3 2) (4 6 1) (3 11 1) (2 9 1) (1 4 2)) ((11 9 :AROMATIC) (10 5 :AROMATIC) (9 8 :AROMATIC) (8 10 :AROMATIC) (7 6 1) (5 1 1) (5 3 :AROMATIC) (4 6 1) (3 11 :AROMATIC) (2 9 1) (1 4 2))
BENZALDEHYDE benzaldehyde AROMATIC-RINGS NIL (4 5 8 9 7 1)
DISPLAY-COORDS-2D ((-14869 -7447) (14378 -14869) (-10888 -14673) (-2531 -14673) (9905 -7889) (-10544 -467) (1892 -7889) (-2089 -467)) ((-100000 -50083) (99669 -8099) (96694 -100000) (-73223 -98678) (-17025 -98678) (66612 -53058) (-70909 -3140) (12727 -53058) (-14050 -3140))
STRUCTURE-BONDS ((8 7 1) (7 5 1) (6 8 2) (5 2 2) (7 4 2) (4 3 1) (3 1 2) (1 6 1)) ((9 8 :AROMATIC) (8 6 1) (7 9 :AROMATIC) (6 3 2) (8 5 :AROMATIC) (5 4 :AROMATIC) (2 6 1) (4 1 :AROMATIC) (1 7 :AROMATIC))
STRUCTURE-ATOMS (C O C C C C C C) (C H O C C C C C C)
CPD-7616 protocatechualdehyde AROMATIC-RINGS NIL (2 3 4 5 6 1)
STRUCTURE-BONDS ((3 10 1) (4 9 1) (7 8 2) (6 7 1) (1 6 2) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (2 1 1)) ((3 10 1) (4 9 1) (7 8 2) (6 7 1) (1 6 :AROMATIC) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC))
INDOLE indole AROMATIC-RINGS NIL ((7 5 2 1 8 9) (6 10 4 8 9))
DISPLAY-COORDS-2D ((-9829 -15217) (-16973 -11092) (-16973 -2842) (-9829 1283) (-2684 -2842) (-2684 -11092) (4460 1283) (11605 -11092) (11605 -2842)) ((4657 -10000) (9971 -6914) (-7629 4857) (-6400 -8800) (9971 -800) (-6400 1029) (4657 2229) (-600 -6914) (-600 -800) (-10000 -3886))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (1 6 1) (6 8 1) (5 6 2) (7 5 1) (8 9 2) (7 9 1)) ((10 6 :AROMATIC) (9 7 :AROMATIC) (9 8 :AROMATIC) (8 4 :AROMATIC) (7 5 :AROMATIC) (6 9 :AROMATIC) (5 2 :AROMATIC) (4 10 :AROMATIC) (3 6 1) (2 1 :AROMATIC) (1 8 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C N C C) (C C H C C N C C C C)
INDOLE-3-GLYCEROL-P indole-3-glycerol-phosphate AROMATIC-RINGS NIL ((4 19 12 18 1) (15 17 2 4 1 13))
ATOM-CHARGES ((10 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((-10214 15509) (-18062 4823) (2175 -17588) (-10214 8985) (17212 -4539) (2175 -4823) (17022 8795) (9837 -17588) (2175 -12105) (-5579 -17588) (2365 15509) (-18062 19765) (9930 5675) (-25344 15793) (9930 -1703) (-25344 8701) (-3878 19101) (2365 8985) (2175 -25344)) ((-4030 6119) (-7127 1903) (858 -6940) (-4030 3545) (6791 -1791) (858 -1903) (6716 3470) (3881 -6940) (858 -4776) (-2201 -6940) (-1493 9963) (933 6119) (-7127 7799) (3918 2239) (-10000 6231) (3918 -672) (-10000 3433) (-1530 7537) (933 3545) (858 -10000))
STRUCTURE-BONDS ((18 4 1) (17 11 1) (16 14 1) (15 13 1) (14 12 2) (13 7 1) (13 18 1) (12 1 1) (11 18 2) (10 3 1) (9 6 1) (6 15 1) (5 15 1) (4 2 1) (3 19 2) (3 8 1) (3 9 1) (2 16 2) (1 4 2) (1 17 1)) ((19 4 :AROMATIC) (18 12 :AROMATIC) (17 15 :AROMATIC) (16 14 1) (15 13 :AROMATIC) (14 7 1) (14 19 1) (13 1 :AROMATIC) (12 19 :AROMATIC) (11 18 1) (10 3 1) (9 6 1) (6 16 1) (5 16 1) (4 2 :AROMATIC) (3 20 2) (3 8 1) (3 9 1) (2 17 :AROMATIC) (1 4 :AROMATIC) (1 18 :AROMATIC))
STRUCTURE-ATOMS (C C P C O C O O O O C C C C C C N C O) (C C P C O C O O O O H C C C C C C N C O)
CPD-6366 DIMBOA AROMATIC-RINGS NIL (2 3 6 5 4 1)
ATOM-CHARGES (13 -1) NIL
STRUCTURE-BONDS ((14 15 1) (1 14 1) (10 13 1) (8 11 1) (7 12 2) (7 8 1) (10 7 1) (9 8 1) (6 10 1) (5 6 2) (9 5 1) (4 5 1) (6 3 1) (3 2 2) (1 4 2) (2 1 1)) ((14 15 1) (1 14 1) (10 13 1) (8 11 1) (7 12 2) (7 8 1) (10 7 1) (9 8 1) (6 10 1) (5 6 :AROMATIC) (9 5 1) (4 5 :AROMATIC) (6 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
CINNAMOYL-COA (E)-cinnamoyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (10);Annot. on value COA-GROUP, CONNECTED-TO: (9); Annot. on value COA-GROUP, REPLACES-ATOM: (45);Annot. on value COA-GROUP, CONNECTED-TO: (46);
AROMATIC-RINGS NIL ((36 25 35 50 51 52) (28 37 51 52 54) (26 23 22 24 27 49))
ATOM-CHARGES ((30 -1) (21 -1) (15 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((797280 -379350) (756030 -450800) (673520 -450800) (632270 -379350) (673520 -307900) (756030 -307900) (632270 -236460) (549770 -236460) (508520 -165010) (426020 -165010) (549770 -93560) (-99460 312310) (-419830 122720) (-74530 457180) (-283810 -26730) (-21350 285770) (55760 415280) (-388270 237770) (85590 205870) (-74050 -206990) (-336220 542350) (-308680 87260) (-206400 392190) (-288450 -166050) (46040 333360) (-346520 160570) (131560 447830) (-166850 264710) (-171220 541800) (-253450 624580) (-359960 -124900) (3100 206970) (-254000 459580) (-311730 289640) (-353240 17830) (-232940 314090) (-253720 542080) (-397800 -51600) (112130 283990) (197650 398450) (-422670 62400) (-273210 198410) (254030 267160) (187940 316540) (-123910 391090) (-145560 -165840) (-216950 -207200) (-145680 -83340) (-216830 -289700) (-329600 -237560) (-247310 -94540) (-2660 -165640) (68840 -206780) (140230 -165430) (211740 -206570) (283120 -165220) (354630 -206370) (140110 -82930)) ((11644 -6866) (13660 -6098) (14165 -6866) (12172 -6098) (3001 -6026) (3001 -3145) (11956 0) (10117 -7890) (2737 -7010) (1008 -3145) (11644 -10420) (6699 -3145) (9147 -3145) (2041 -6746) (13660 -7826) (14525 -10420) (13085 -11860) (6699 -6026) (9147 -6026) (9365 -10266) (8303 -11238) (9233 -15454) (10295 -14483) (7861 -15020) (10924 -3265) (9985 -13077) (7551 -13614) (14933 -2665) (5378 -8427) (0 -8427) (6554 -9459) (1585 -9459) (3961 -5330) (11644 -4586) (10924 -2089) (12100 -3890) (14093 -1537) (4154 -9459) (0 -5330) (5138 -4586) (10420 -4586) (12892 -5306) (13085 -8955) (7826 -4586) (7683 -8427) (9055 -8861) (2737 -8427) (1008 -4586) (8613 -12643) (11956 -1416) (13013 -2041) (13013 -3217) (2041 -5330) (14165 -3841) (3001 -4586) (11644 -6026) (13660 -6963) (14165 -6026) (12172 -6963) (13085 -10420) (6699 -4586) (9147 -4586))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (6 1 1) (5 7 1) (7 8 2) (8 9 1) (9 10 1) (9 11 2) (57 10 1) (12 16 1 :UP) (12 45 1) (13 26 1) (45 14 1 :DOWN) (15 35 1) (16 32 1) (27 17 2) (18 34 1) (19 39 1) (20 46 1) (21 37 1) (22 26 1) (23 45 1) (24 31 1) (17 25 1) (25 16 1) (26 18 1) (40 27 1) (28 12 1) (29 37 2) (30 37 1) (31 38 1) (32 19 2) (33 37 1) (23 33 1 :DOWN) (36 34 1 :UP) (35 22 1) (36 28 1) (36 23 1) (38 35 1) (39 25 2) (44 40 2) (41 35 2) (42 26 2) (43 44 1) (39 44 1) (46 47 1) (47 24 1) (48 46 2) (47 49 1 :UP) (24 50 1) (24 51 1) (20 52 1) (52 53 1) (53 54 1) (54 55 1) (55 56 1) (56 57 1) (54 58 2)) ((57 59 1) (57 58 1) (56 59 1) (54 58 1) (53 55 1) (54 52 :AROMATIC) (52 51 :AROMATIC) (51 50 :AROMATIC) (48 53 1) (45 46 1) (44 62 1) (44 61 1) (43 60 1) (43 59 1) (42 58 1) (42 56 1) (41 62 1) (40 61 1) (39 48 1) (38 47 1) (51 37 :AROMATIC) (36 52 :AROMATIC) (50 35 :AROMATIC) (34 56 1) (34 41 1) (33 55 1) (33 40 1) (32 47 1) (31 45 1) (30 39 1) (30 32 1) (29 38 1) (29 31 1) (28 54 :AROMATIC) (37 28 :AROMATIC) (49 27 :AROMATIC) (26 49 :AROMATIC) (25 36 :AROMATIC) (35 25 :AROMATIC) (27 24 :AROMATIC) (23 26 :AROMATIC) (24 22 :AROMATIC) (22 23 :AROMATIC) (21 49 1) (20 46 1) (20 21 2) (19 62 1) (18 61 1) (17 60 1) (16 60 1) (15 57 1) (14 53 1) (13 62 2) (12 61 2) (11 60 2) (10 48 2) (9 47 2) (8 46 2) (7 50 1) (6 55 1) (5 55 1) (4 59 1) (3 58 1) (2 57 1) (1 56 1))
STRUCTURE-ATOMS (C C C C C C C C C S O C O O O N N O N N O O C C C P C O O O C C O C P C P O C N O O N C C C C O O C C C C C N C C O) (H H H H C C N O O O O O O O O O O O O C C C C C C C C C C C C C C C N N N N N O O O O O S C C C C C C C C N C C C C C P P P)
CO-A coenzyme A ATOM-CHARGES ((19 -1) (10 -1) (4 -1) (2 -1)) NIL
TETRA-H-BIOPTERIN tetrahydrobiopterin AROMATIC-RINGS NIL (16 2 3 7 17 8)
DISPLAY-COORDS-2D ((-5868 -7741) (15568 -19989) (22714 -15991) (-14547 -29773) (-5868 -15991) (29686 -2721) (22714 -7741) (8423 -7741) (15568 -28582) (-22714 -7655) (-14547 -21180) (-22714 -16247) (1361 -19989) (-29773 -21180) (8423 -15991) (15568 -3742) (1361 -3742)) ((-1971 -2600) (5229 -6714) (7629 -5371) (-4886 -10000) (-1971 -5371) (9971 -914) (7629 -2600) (2829 -2600) (5229 -9600) (-7629 -2571) (-4886 -7114) (9943 -6886) (-7629 -5457) (457 -6714) (-10000 -7114) (2829 -5371) (5229 -1257) (457 -1257))
STRUCTURE-BONDS ((17 1 1) (17 8 1) (16 7 2) (15 8 2) (14 12 1) (13 15 1) (12 11 1) (11 5 1) (10 12 1) (9 2 2) (8 16 1) (7 3 1) (6 7 1) (5 13 1) (4 11 1) (3 2 1) (2 15 1) (1 5 1)) ((18 1 1) (18 8 1) (17 7 :AROMATIC) (16 8 :AROMATIC) (15 13 1) (14 16 1) (13 11 1) (11 5 1) (10 13 1) (9 2 2) (8 17 :AROMATIC) (7 3 :AROMATIC) (6 7 1) (5 14 1) (4 11 1) (3 2 :AROMATIC) (3 12 1) (2 16 :AROMATIC) (1 5 1))
STRUCTURE-ATOMS (C C N O C N C C O O C C N C C N N) (C C N O C N C C O O C H C N C C N N)
7-8-DIHYDROPTEROATE 7,8-dihydropteroate DISPLAY-COORDS-2D ((953 0) (86535 -27003) (14290 -25538) (86599 -12831) (61668 -12772) (61668 -27097) (70039 -12772) (70039 -27097) (42094 -19861) (35852 -5252) (28757 -17449) (14290 -1276) (50036 -19861) (28757 -1276) (82476 -19898) (35852 -13478) (7054 -5252) (57556 -19861) (74293 -19861) (21521 -5252) (21521 -13478) (14290 -17449) (7054 -13478)) ((0 -17624) (953 0) (86531 -27002) (14289 -25537) (86595 -12830) (61665 -12771) (61665 -27096) (70036 -12771) (70036 -27096) (42092 -19860) (35850 -5252) (28756 -17448) (14289 -1276) (50034 -19860) (28756 -1276) (82472 -19897) (35850 -13477) (7054 -5252) (57553 -19860) (74290 -19860) (21520 -5252) (21520 -13477) (14289 -17448) (7054 -13477))
STRUCTURE-BONDS ((1 17 1) (2 15 2) (3 22 2) (4 15 1) (7 5 2) (5 18 1) (6 8 1) (18 6 2) (19 7 1) (8 19 2) (9 13 1) (9 16 1) (10 14 1) (10 16 1) (11 16 2) (11 21 1) (12 17 1) (20 12 1) (13 18 1) (14 20 1) (15 19 1) (17 23 2) (21 20 2) (22 21 1) (23 22 1)) ((1 24 1) (2 18 1) (3 16 2) (4 23 2) (5 16 1) (8 6 1) (6 19 2) (7 9 2) (19 7 1) (20 8 2) (9 20 1) (10 14 1) (10 17 1) (11 15 1) (11 17 1) (12 17 2) (12 22 1) (13 18 1) (21 13 1) (14 19 1) (15 21 1) (16 20 1) (18 24 2) (22 21 2) (23 22 1) (24 23 1))
STRUCTURE-ATOMS (N O O O C C C C C C N N N N C C C C C C C C N) (H N O O O C C C C C C N N N N C C C C C C C C N)
DIHYDROFOLATE 7,8-dihydrofolate DISPLAY-COORDS-2D ((0 0) (106612 -35489) (92236 -7495) (75409 -13004) (13613 -25699) (93309 -42066) (106462 -13463) (55369 -33348) (55369 -18967) (63633 -33348) (63633 -18967) (92695 -30289) (98353 -24017) (41756 -17285) (34876 -5354) (27994 -17285) (13613 -1073) (41756 -26158) (27994 -1073) (86422 -24780) (98198 -35489) (98049 -13463) (34876 -13308) (75409 -21417) (6577 -5354) (51397 -26158) (68069 -26158) (20649 -5354) (20649 -13308) (13613 -17285) (92390 -19581) (6272 -13308)) ((459 -17285) (0 0) (106612 -35489) (92236 -7495) (75409 -13004) (13613 -25699) (93309 -42066) (106462 -13463) (55369 -33348) (55369 -18967) (63633 -33348) (63633 -18967) (92695 -30289) (98353 -24017) (41756 -17285) (34876 -5354) (27994 -17285) (13613 -1073) (41756 -26158) (27994 -1073) (86422 -24780) (98198 -35489) (98049 -13463) (34876 -13308) (75409 -21417) (6577 -5354) (51397 -26158) (68069 -26158) (20649 -5354) (20649 -13308) (13613 -17285) (92390 -19581) (6272 -13308))
STRUCTURE-BONDS ((1 25 1) (2 21 2) (3 22 2) (4 24 2) (5 30 2) (6 21 1) (7 22 1) (10 8 2) (8 26 1) (9 11 1) (26 9 2) (27 10 1) (11 27 2) (12 13 1) (12 21 1) (31 13 1 :UP) (14 18 1) (14 23 1) (15 19 1) (15 23 1) (16 23 2) (16 29 1) (17 25 1) (28 17 1) (18 26 1) (19 28 1) (20 24 1) (20 31 1) (22 31 1) (24 27 1) (25 32 2) (29 28 2) (30 29 1) (32 30 1)) ((1 33 1) (2 26 1) (3 22 2) (4 23 2) (5 25 2) (6 31 2) (7 22 1) (8 23 1) (11 9 2) (9 27 1) (10 12 1) (27 10 2) (28 11 1) (12 28 2) (13 14 1) (13 22 1) (32 14 1 :UP) (15 19 1) (15 24 1) (16 20 1) (16 24 1) (17 24 2) (17 30 1) (18 26 1) (29 18 1) (19 27 1) (20 29 1) (21 25 1) (21 32 1) (23 32 1) (25 28 1) (26 33 2) (30 29 2) (31 30 1) (33 31 1))
STRUCTURE-ATOMS (N O O O O O O C C C C C C C C N N N N N C C C C C C C C C C C N) (H N O O O O O O C C C C C C C C N N N N N C C C C C C C C C C C N)
5-FORMYL-THF 5-formyl-tetrahydrofolate ATOM-CHARGES ((8 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((591 0) (24631 -33189) (91593 -58555) (90117 -16076) (74187 -19322) (14458 -25366) (103684 -51176) (102652 -23157) (29054 -26254) (54573 -23745) (54279 -38056) (62831 -23745) (62831 -38056) (91000 -44099) (94690 -37318) (42332 -17258) (35989 -5017) (14458 -738) (42332 -30677) (29054 -738) (82742 -30677) (95424 -51176) (94391 -23157) (74187 -27580) (7373 -5017) (50147 -30677) (66666 -30972) (21829 -5017) (21829 -12979) (14458 -17108) (90411 -30677) (29054 -17108) (7373 -12979) (35989 -12979)) ((43189 -8686) (591 0) (24630 -33187) (91589 -58552) (90113 -16075) (74183 -19321) (14457 -25365) (103679 -51174) (102647 -23156) (29053 -26253) (54570 -23744) (54276 -38054) (62828 -23744) (62828 -38054) (90996 -44097) (94686 -37316) (42330 -17257) (35987 -5017) (14457 -738) (42330 -30676) (29053 -738) (82738 -30676) (95419 -51174) (94387 -23156) (74183 -27579) (7373 -5017) (50145 -30676) (66663 -30971) (21828 -5017) (21828 -12978) (14457 -17107) (90407 -30676) (29053 -17107) (7373 -12978) (35987 -12978))
STRUCTURE-BONDS ((32 34 1) (30 33 1) (29 32 1) (29 30 1) (28 29 2) (33 25 2) (24 27 1) (23 31 1) (21 31 1) (21 24 1) (20 28 1) (19 26 1) (18 28 1) (25 18 1) (17 34 1) (17 20 1) (34 16 1 :UP) (16 19 1) (31 15 1 :UP) (14 22 1) (14 15 1) (13 27 1) (27 12 2) (26 11 1) (11 13 2) (10 26 2) (12 10 1) (9 32 1) (8 23 1) (7 22 1) (6 30 2) (5 24 2) (4 23 2) (3 22 2) (2 9 2) (1 25 1)) ((33 35 1) (31 34 1) (30 33 1) (30 31 1) (29 30 2) (34 26 2) (25 28 1) (24 32 1) (22 32 1) (22 25 1) (21 29 1) (20 27 1) (19 29 1) (26 19 1) (18 35 1) (18 21 1) (35 17 1 :UP) (17 20 1) (32 16 1 :UP) (15 23 1) (15 16 1) (14 28 1) (28 13 2) (27 12 1) (12 14 2) (11 27 2) (13 11 1) (10 33 1) (9 24 1) (8 23 1) (7 31 2) (6 25 2) (5 24 2) (4 23 2) (3 10 2) (2 26 1) (35 1 1 :DOWN))
STRUCTURE-ATOMS (N O O O O O O O C C C C C C C C C N N N N C C C C C C C C C C N N C) (H N O O O O O O O C C C C C C C C C N N N N C C C C C C C C C C N N C)
5-METHYL-THF 5-methyl-tetrahydrofolate DISPLAY-COORDS-2D ((28909 -25321) (523 0) (91282 -58295) (89753 -15975) (73604 -17505) (14289 -25321) (103349 -50987) (102329 -23112) (54060 -37902) (54400 -23622) (62557 -37902) (62557 -23622) (90602 -44020) (94341 -37222) (42164 -17165) (35876 -4928) (14289 -680) (42164 -30589) (28909 -680) (82445 -30589) (95021 -50987) (94001 -23112) (73604 -25831) (49982 -30589) (7321 -4928) (66466 -30935) (21766 -4928) (21766 -12915) (14289 -16994) (90093 -30589) (35876 -12915) (28909 -16994) (7321 -12915)) ((0 -17022) (28908 -25320) (523 0) (91279 -58293) (89750 -15974) (73601 -17504) (14288 -25320) (103345 -50985) (102325 -23111) (54058 -37901) (54398 -23621) (62555 -37901) (62555 -23621) (90599 -44018) (94338 -37221) (42163 -17164) (35875 -4928) (14288 -680) (42163 -30588) (28908 -680) (82442 -30588) (95018 -50985) (93998 -23111) (73601 -25830) (49980 -30588) (7321 -4928) (66464 -30934) (21765 -4928) (21765 -12915) (14288 -16993) (90090 -30588) (35875 -12915) (28908 -16993) (7321 -12915))
STRUCTURE-BONDS ((1 32 1) (2 25 1) (3 21 2) (4 22 2) (5 23 2) (6 29 2) (7 21 1) (8 22 1) (11 9 2) (9 24 1) (10 12 1) (24 10 2) (26 11 1) (12 26 2) (13 14 1) (13 21 1) (30 14 1 :UP) (15 18 1) (31 15 1 :UP) (16 19 1) (16 31 1) (17 25 1) (27 17 1) (18 24 1) (19 27 1) (20 23 1) (20 30 1) (22 30 1) (23 26 1) (25 33 2) (28 27 2) (29 28 1) (28 32 1) (33 29 1) (31 32 1)) ((1 34 1) (2 33 1) (3 26 1) (4 22 2) (5 23 2) (6 24 2) (7 30 2) (8 22 1) (9 23 1) (12 10 2) (10 25 1) (11 13 1) (25 11 2) (27 12 1) (13 27 2) (14 15 1) (14 22 1) (31 15 1 :UP) (16 19 1) (32 16 1 :UP) (17 20 1) (17 32 1) (18 26 1) (28 18 1) (19 25 1) (20 28 1) (21 24 1) (21 31 1) (23 31 1) (24 27 1) (26 34 2) (29 28 2) (30 29 1) (29 33 1) (34 30 1) (32 33 1))
STRUCTURE-ATOMS (C N O O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N) (H C N O O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N)
CPD-1302 5-methyltetrahydropteroyltri-L-glutamate DISPLAY-COORDS-2D ((28911 -25323) (523 0) (91288 -58299) (89759 -15977) (73609 -17507) (14289 -25323) (102336 -23114) (54064 -37904) (54404 -23624) (62561 -37904) (62561 -23624) (90608 -44023) (94347 -37224) (42166 -17167) (35878 -4928) (14289 -680) (42166 -30591) (28911 -680) (82451 -30591) (95026 -50991) (94007 -23114) (73609 -25833) (49986 -30591) (7321 -4928) (66470 -30937) (21768 -4928) (21768 -12915) (14289 -16996) (90099 -30591) (35878 -12915) (28911 -16996) (7321 -12915) (111949 -78717) (110416 -36284) (123023 -43441) (111268 -64402) (115016 -57588) (103089 -50938) (115697 -71387) (114675 -43441) (110757 -50938) (132763 -99529) (131230 -57099) (143838 -64254) (132082 -85217) (135830 -78403) (123902 -71752) (136512 -92202) (135489 -64254) (131571 -71752) (144762 -92202)) ((0 -17024) (28910 -25322) (523 0) (91285 -58297) (89756 -15976) (73607 -17506) (14289 -25322) (102333 -23113) (54062 -37903) (54402 -23623) (62559 -37903) (62559 -23623) (90605 -44022) (94344 -37223) (42165 -17166) (35877 -4928) (14289 -680) (42165 -30590) (28910 -680) (82448 -30590) (95023 -50989) (94004 -23113) (73607 -25832) (49984 -30590) (7321 -4928) (66468 -30936) (21767 -4928) (21767 -12915) (14289 -16995) (90096 -30590) (35877 -12915) (28910 -16995) (7321 -12915) (111945 -78714) (110412 -36283) (123019 -43440) (111264 -64400) (115012 -57586) (103086 -50936) (115693 -71385) (114671 -43440) (110753 -50936) (132759 -99526) (131226 -57097) (143833 -64252) (132078 -85214) (135826 -78400) (123898 -71750) (136507 -92199) (135485 -64252) (131567 -71750) (144757 -92199))
STRUCTURE-BONDS ((38 20 1) (47 39 1) (49 50 1) (47 50 1) (50 46 1 :UP) (45 48 1) (45 46 1) (44 49 1) (43 49 2) (42 48 2) (40 41 1) (38 41 1) (41 37 1 :UP) (36 39 1) (36 37 1) (35 40 1) (34 40 2) (33 39 2) (30 31 1) (32 28 1) (27 31 1) (28 27 1) (27 26 2) (24 32 2) (22 25 1) (21 29 1) (19 29 1) (19 22 1) (18 26 1) (17 23 1) (26 16 1) (16 24 1) (15 30 1) (15 18 1) (30 14 1 :UP) (14 17 1) (29 13 1 :UP) (12 20 1) (12 13 1) (11 25 1) (25 10 2) (23 9 1) (9 11 2) (8 23 2) (10 8 1) (7 21 1) (6 28 2) (5 22 2) (4 21 2) (3 20 2) (2 24 1) (1 31 1) (48 51 1)) ((39 21 1) (48 40 1) (50 51 1) (48 51 1) (51 47 1 :UP) (46 49 1) (46 47 1) (45 50 1) (44 50 2) (43 49 2) (41 42 1) (39 42 1) (42 38 1 :UP) (37 40 1) (37 38 1) (36 41 1) (35 41 2) (34 40 2) (31 32 1) (33 29 1) (28 32 1) (29 28 1) (28 27 2) (25 33 2) (23 26 1) (22 30 1) (20 30 1) (20 23 1) (19 27 1) (18 24 1) (27 17 1) (17 25 1) (16 31 1) (16 19 1) (31 15 1 :UP) (15 18 1) (30 14 1 :UP) (13 21 1) (13 14 1) (12 26 1) (26 11 2) (24 10 1) (10 12 2) (9 24 2) (11 9 1) (8 22 1) (7 29 2) (6 23 2) (5 22 2) (4 21 2) (3 25 1) (2 32 1) (1 33 1) (49 52 1))
STRUCTURE-ATOMS (C N O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N O O O C C N C C C O O O C C N C C C O) (H C N O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N O O O C C N C C C O O O C C N C C C O)
10-FORMYL-THF 10-formyl-tetrahydrofolate DISPLAY-COORDS-2D ((626 0) (41476 -47782) (91323 -58694) (89852 -16074) (74217 -17550) (14341 -25659) (103711 -51173) (102679 -23300) (37497 -40112) (62717 -38197) (62717 -23888) (54159 -38197) (54603 -23888) (90884 -44241) (94570 -37459) (36020 -5161) (40888 -21530) (14341 -883) (29088 -883) (82625 -30821) (29088 -17250) (95308 -51173) (94275 -23300) (74217 -26103) (7409 -5161) (66696 -31115) (50179 -30971) (21862 -5161) (21862 -13121) (14341 -17250) (36020 -13121) (90291 -30821) (40888 -30971) (7409 -13121)) ((0 -17214) (626 0) (41476 -47782) (91323 -58694) (89852 -16074) (74217 -17550) (14341 -25659) (103711 -51173) (102679 -23300) (37497 -40112) (62717 -38197) (62717 -23888) (54159 -38197) (54603 -23888) (90884 -44241) (94570 -37459) (36020 -5161) (40888 -21530) (14341 -883) (29088 -883) (82625 -30821) (29088 -17250) (95308 -51173) (94275 -23300) (74217 -26103) (7409 -5161) (66696 -31115) (50179 -30971) (21862 -5161) (21862 -13121) (14341 -17250) (36020 -13121) (90291 -30821) (40888 -30971) (7409 -13121))
STRUCTURE-BONDS ((34 30 1) (30 29 1) (29 28 2) (27 33 1) (25 34 2) (24 26 1) (23 32 1) (21 31 1) (21 29 1) (20 32 1) (20 24 1) (19 28 1) (28 18 1) (18 25 1) (17 33 1) (31 17 1 :UP) (16 31 1) (16 19 1) (32 15 1 :UP) (14 22 1) (14 15 1) (27 13 1) (12 27 2) (11 26 1) (13 11 2) (26 10 2) (10 12 1) (9 33 1) (8 23 1) (7 22 1) (6 30 2) (5 24 2) (4 23 2) (3 22 2) (2 9 2) (1 25 1)) ((35 31 1) (31 30 1) (30 29 2) (28 34 1) (26 35 2) (25 27 1) (24 33 1) (22 32 1) (22 30 1) (21 33 1) (21 25 1) (20 29 1) (29 19 1) (19 26 1) (18 34 1) (32 18 1 :UP) (17 32 1) (17 20 1) (33 16 1 :UP) (15 23 1) (15 16 1) (28 14 2) (13 28 1) (12 27 2) (14 12 1) (27 11 1) (11 13 2) (10 34 1) (9 24 1) (8 23 1) (7 31 2) (6 25 2) (5 24 2) (4 23 2) (3 10 2) (2 26 1) (1 35 1))
STRUCTURE-ATOMS (N O O O O O O O C C C C C C C C C N N N N C C C C C C C C C C C N N) (H N O O O O O O O C C C C C C C C C N N N N C C C C C C C C C C C N N)
METHYLENE-THF 5,10-methylene-THF DISPLAY-COORDS-2D ((-20457 -30222) (25372 -31050) (-35609 -30559) (-9681 -55814) (10355 -44533) (-20457 -21803) (-757 -41503) (10355 -36451) (30935 -37115) (-49921 -30559) (-15742 -37462) (-757 -55814) (36528 -64662) (-42849 -42849) (-28538 -34599) (-28538 -42849) (38869 -35279) (-35609 -22309) (-56992 -18268) (-28538 -18099) (-20120 -45207) (29030 -52671) (29159 -69073) (-13049 -48574) (18773 -48574) (28707 -44533) (36205 -56524) (3283 -48574) (-42849 -18268) (-42849 -34599) (-9681 -41503) (-49921 -22309) (43648 -68829)) ((-20457 -30222) (25372 -31050) (-35609 -30559) (-9681 -55814) (10355 -44533) (-13553 -15405) (-20457 -21803) (-757 -41503) (10355 -36451) (30935 -37115) (-49921 -30559) (-15742 -37462) (-12207 -27865) (-757 -55814) (36528 -64662) (-42849 -42849) (-28538 -34599) (-28538 -42849) (38869 -35279) (-35609 -22309) (-56992 -18268) (-28538 -18099) (-20120 -45207) (29030 -52671) (29159 -69073) (-13049 -48574) (18773 -48574) (28707 -44533) (-57161 -34768) (36205 -56524) (3283 -48574) (-42849 -18268) (-42849 -34599) (-9681 -41503) (-12207 -21972) (-49921 -22309) (43648 -68829))
STRUCTURE-BONDS ((32 10 2) (31 7 1) (30 3 1) (29 32 1) (28 12 1) (27 22 1) (27 13 1) (26 22 1 :UP) (33 13 2) (25 5 1) (25 26 1) (24 31 2) (24 21 1) (23 13 1) (20 18 1) (20 6 1) (19 32 1) (18 29 1) (17 9 1) (16 21 1) (16 15 1) (15 1 1) (14 30 2) (12 4 2) (11 21 1) (10 30 1) (9 26 1) (8 5 2) (7 28 2) (6 1 1) (5 28 1) (4 24 1) (3 18 2) (3 15 1) (2 9 2) (1 11 1 :UP)) ((36 11 2) (35 7 1) (34 8 1) (33 3 1) (32 36 1) (31 14 1) (30 24 1) (30 15 1) (29 11 1) (28 24 1 :UP) (37 15 2) (27 5 1) (27 28 1) (26 34 2) (26 23 1) (25 15 1) (22 20 1) (22 7 1) (21 36 1) (20 32 1) (19 10 1) (18 23 1) (18 17 1) (17 1 1) (16 33 2) (14 4 2) (12 23 1) (11 33 1) (10 28 1) (9 5 2) (8 31 2) (7 1 1) (6 7 1) (5 31 1) (4 26 1) (3 20 2) (3 17 1) (2 10 2) (1 13 1 :DOWN) (1 12 1 :UP))
STRUCTURE-ATOMS (C O C C C C C O C N C C C O N C O C N N N C O C N C C C N C C C O) (C O C C C H C C O C N C H C C O N C O C N N N C O C N C H C C N C C H C O)
CPD-1301 tetrahydropteroyltri-L-glutamate DISPLAY-COORDS-2D ((523 0) (91288 -58299) (89759 -15977) (73609 -17507) (14289 -25323) (102336 -23114) (54064 -37904) (54404 -23624) (62561 -37904) (62561 -23624) (90608 -44023) (94347 -37224) (42166 -17167) (35878 -4928) (14289 -680) (42166 -30591) (28911 -680) (82451 -30591) (95026 -50991) (94007 -23114) (73609 -25833) (49986 -30591) (7321 -4928) (66470 -30937) (21768 -4928) (21768 -12915) (14289 -16996) (90099 -30591) (35878 -12915) (28911 -16996) (7321 -12915) (111949 -78717) (110416 -36284) (123023 -43441) (111268 -64402) (115016 -57588) (103089 -50938) (115697 -71387) (114675 -43441) (110757 -50938) (132763 -99529) (131230 -57099) (143838 -64254) (132082 -85217) (135830 -78403) (123902 -71752) (136512 -92202) (135489 -64254) (131571 -71752) (144762 -92202)) ((0 -17024) (28910 -25322) (523 0) (91285 -58297) (89756 -15976) (73607 -17506) (14289 -25322) (102333 -23113) (54062 -37903) (54402 -23623) (62559 -37903) (62559 -23623) (90605 -44022) (94344 -37223) (42165 -17166) (35877 -4928) (14289 -680) (42165 -30590) (28910 -680) (82448 -30590) (95023 -50989) (94004 -23113) (73607 -25832) (49984 -30590) (7321 -4928) (66468 -30936) (21767 -4928) (21767 -12915) (14289 -16995) (90096 -30590) (35877 -12915) (28910 -16995) (7321 -12915) (111945 -78714) (110412 -36283) (123019 -43440) (111264 -64400) (115012 -57586) (103086 -50936) (115693 -71385) (114671 -43440) (110753 -50936) (132759 -99526) (131226 -57097) (143833 -64252) (132078 -85214) (135826 -78400) (123898 -71750) (136507 -92199) (135485 -64252) (131567 -71750) (144757 -92199))
STRUCTURE-BONDS ((1 23 1) (2 19 2) (3 20 2) (4 21 2) (5 27 2) (6 20 1) (9 7 2) (7 22 1) (8 10 1) (22 8 2) (24 9 1) (10 24 2) (11 12 1) (11 19 1) (28 12 1 :UP) (13 16 1) (29 13 1 :UP) (14 17 1) (14 29 1) (15 23 1) (25 15 1) (16 22 1) (17 25 1) (18 21 1) (18 28 1) (20 28 1) (21 24 1) (23 31 2) (26 25 2) (27 26 1) (26 30 1) (31 27 1) (29 30 1) (32 38 2) (33 39 2) (34 39 1) (35 36 1) (35 38 1) (40 36 1 :UP) (37 40 1) (39 40 1) (41 47 2) (42 48 2) (43 48 1) (44 45 1) (44 47 1) (49 45 1 :UP) (46 49 1) (48 49 1) (46 38 1) (37 19 1) (47 50 1)) ((1 33 1) (2 32 1) (3 25 1) (4 21 2) (5 22 2) (6 23 2) (7 29 2) (8 22 1) (11 9 1) (9 24 2) (10 12 2) (24 10 1) (26 11 2) (12 26 1) (13 14 1) (13 21 1) (30 14 1 :UP) (15 18 1) (31 15 1 :UP) (16 19 1) (16 31 1) (17 25 1) (27 17 1) (18 24 1) (19 27 1) (20 23 1) (20 30 1) (22 30 1) (23 26 1) (25 33 2) (28 27 2) (29 28 1) (28 32 1) (33 29 1) (31 32 1) (34 40 2) (35 41 2) (36 41 1) (37 38 1) (37 40 1) (42 38 1 :UP) (39 42 1) (41 42 1) (43 49 2) (44 50 2) (45 50 1) (46 47 1) (46 49 1) (51 47 1 :UP) (48 51 1) (50 51 1) (48 40 1) (39 21 1) (49 52 1))
STRUCTURE-ATOMS (N O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N O O O C C N C C C O O O C C N C C C O) (H H N O O O O O C C C C C C C C N N N N C C C C C C C C C C C N N O O O C C N C C C O O O C C N C C C O)
CPD-5725 tetrahydrofolate-L-glutamate AROMATIC-RINGS NIL ((4 9 29 26 34 39) (41 10 27 2 23 33))
ATOM-CHARGES ((39 -1) (36 -1) (35 -1)) NIL
DISPLAY-COORDS-2D ((47899 -65239) (-63051 -23318) (27190 -47393) (-13048 -43016) (70122 -49414) (27190 -28874) (-34430 -15068) (53959 -47562) (-4798 -43016) (-55980 -10859) (63051 -45373) (13889 -35945) (54633 -54633) (-34430 -23318) (-41669 -27358) (-26685 -24833) (6819 -23486) (-41669 -10859) (47899 -57327) (-25170 -35440) (-70290 -10859) (30894 -40491) (-55980 -27358) (6819 -31736) (39144 -51098) (-4798 -28369) (-63051 -15068) (23318 -35945) (-421 -35272) (55643 -70290) (-55980 -35608) (27190 -62378) (-48740 -23318) (-13048 -28369) (34766 -28874) (40659 -69785) (30894 -54970) (-16920 -35272) (61367 -36282) (-48740 -15068) (22981 -21971)) ((68144 -92814) (-89701 -33174) (38683 -67425) (-18563 -61198) (99760 -70299) (38683 -41078) (-48982 -21437) (76766 -67665) (-6826 -61198) (-79641 -15449) (89701 -64551) (19760 -51138) (77725 -77725) (-48982 -33174) (-59281 -38922) (-37964 -35329) (9701 -33413) (-59281 -15449) (68144 -81557) (-35808 -50419) (-100000 -15449) (43952 -57605) (-79641 -38922) (9701 -45150) (55689 -72695) (-6826 -40359) (-89701 -21437) (33174 -51138) (-599 -50180) (79162 -100000) (-79641 -50659) (38683 -88743) (-69341 -33174) (-18563 -40359) (49461 -41078) (-40599 -24790) (57844 -99281) (43952 -78204) (-24072 -50180) (87305 -51617) (-69341 -21437) (32695 -31257))
STRUCTURE-BONDS ((40 33 2) (40 18 1) (38 34 2) (37 32 2) (37 25 1) (34 26 1) (33 23 1) (29 9 1) (29 24 1) (28 6 1) (28 22 1 :UP) (27 10 2) (26 29 2) (25 19 1) (24 12 1) (24 17 2) (23 2 1) (23 31 2) (22 3 1) (21 27 1) (20 38 1) (19 1 1) (19 13 1 :UP) (18 7 1) (16 20 1 :UP) (15 33 1) (15 14 1) (14 16 1 :UP) (13 8 1) (12 28 1) (11 39 1) (11 5 2) (10 40 1) (9 4 2) (8 11 1) (7 14 1) (6 41 2) (6 35 1) (4 38 1) (3 37 1) (2 27 1) (1 36 1) (1 30 2)) ((41 33 :AROMATIC) (41 18 1) (39 34 :AROMATIC) (38 32 2) (38 25 1) (34 26 :AROMATIC) (33 23 :AROMATIC) (29 9 :AROMATIC) (29 24 1) (28 6 1) (28 22 1 :UP) (27 10 :AROMATIC) (26 29 :AROMATIC) (25 19 1) (24 12 1) (24 17 2) (23 2 :AROMATIC) (23 31 2) (22 3 1) (21 27 1) (20 39 1) (19 1 1) (19 13 1 :UP) (18 7 1) (16 20 1 :UP) (15 33 1) (15 14 1) (14 16 1) (14 36 1 :DOWN) (13 8 1) (12 28 1) (11 40 1) (11 5 2) (10 41 :AROMATIC) (9 4 :AROMATIC) (8 11 1) (7 14 1) (6 42 2) (6 35 1) (4 39 :AROMATIC) (3 38 1) (2 27 :AROMATIC) (1 37 1) (1 30 2))
STRUCTURE-ATOMS (C N C C O C C C C N C N C C N C O N C N N C C C N C C C C O O O C C O O C C O C O) (C N C C O C C C C N C N C C N C O N C N N C C C N C C C C O O O C C O H O C C O C O)
THF tetrahydrofolate DISPLAY-COORDS-2D ((627 0) (91324 -58695) (89853 -16074) (74218 -17550) (14341 -25660) (103551 -53085) (102679 -23301) (62718 -38197) (62718 -23889) (54160 -38197) (54603 -23889) (90885 -44241) (94571 -37459) (36021 -5161) (40888 -21530) (14341 -883) (29087 -883) (82626 -30822) (29087 -17251) (95310 -51174) (94277 -23301) (74218 -26103) (7409 -5161) (66697 -31115) (50180 -30971) (21862 -5161) (21862 -13121) (14341 -17251) (90292 -30822) (40888 -30971) (7409 -13121) (36021 -13121)) ((37499 -40114) (0 -17216) (43295 -8789) (627 0) (91329 -58698) (89858 -16075) (74222 -17551) (14342 -25661) (103557 -53088) (102685 -23302) (62721 -38199) (62721 -23890) (54163 -38199) (54606 -23890) (90890 -44243) (94576 -37461) (36023 -5161) (40890 -21531) (14342 -883) (29089 -883) (82631 -30824) (29089 -17252) (95315 -51177) (94282 -23302) (74222 -26104) (7409 -5161) (66701 -31117) (50183 -30973) (21863 -5161) (21863 -13122) (14342 -17252) (90297 -30824) (40890 -30973) (7409 -13122) (36023 -13122))
STRUCTURE-BONDS ((28 31 1) (27 28 1) (26 27 2) (25 30 1) (31 23 2) (22 24 1) (21 29 1) (19 32 1) (19 27 1) (18 29 1) (18 22 1) (17 26 1) (16 26 1) (23 16 1) (32 15 1 :UP) (15 30 1) (14 32 1) (14 17 1) (29 13 1 :UP) (12 20 1) (12 13 1) (25 11 1) (10 25 2) (9 24 1) (11 9 2) (24 8 2) (8 10 1) (7 21 1) (6 20 1) (5 28 2) (4 22 2) (3 21 2) (2 20 2) (1 23 1)) ((31 34 1) (30 31 1) (29 30 2) (28 33 1) (34 26 2) (25 27 1) (24 32 1) (22 35 1) (22 30 1) (21 32 1) (21 25 1) (20 29 1) (19 29 1) (26 19 1) (35 18 1 :UP) (18 33 1) (17 35 1) (17 20 1) (32 16 1 :UP) (15 23 1) (15 16 1) (28 14 2) (13 28 1) (12 27 2) (14 12 1) (27 11 1) (11 13 2) (10 24 1) (9 23 1) (8 31 2) (7 25 2) (6 24 2) (5 23 2) (4 26 1) (35 3 1 :DOWN) (2 34 1) (1 33 1))
STRUCTURE-ATOMS (N O O O O O O C C C C C C C C N N N N C C C C C C C C C C N N C) (H H H N O O O O O O C C C C C C C C N N N N C C C C C C C C C C N N C)
FAD FAD AROMATIC-RINGS NIL ((38 43 42 16 6) (38 3 2 47 15 43) (24 33 34 5 32 21) (24 37 13 12 28 33))
ATOM-CHARGES ((50 -1) (27 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((2783 -37161) (21937 19972) (29304 16534) (-4911 -24392) (-12114 -37161) (43874 17025) (-11787 7858) (-27667 -13097) (-49603 -24229) (-4911 -41418) (12278 16043) (-42728 -37161) (-42728 -28649) (-19481 1146) (28976 33069) (49439 24556) (-5239 16043) (4256 7858) (2783 -28649) (30449 7858) (-19809 -24392) (-19481 -13097) (-5239 7858) (-27667 -28649) (30449 -655) (33887 -7531) (-5239 -327) (-34870 -41418) (37161 3274) (20136 7858) (-19481 -6057) (-12114 -28649) (-27667 -37161) (-19809 -41418) (-27667 1146) (-34870 -24392) (36506 20791) (33887 -12278) (39617 -7531) (43874 32086) (36506 29140) (9986 -24883) (39617 -12442) (21937 28813) (-27667 -6057) (-49439 -41745) (12278 7858) (-4911 -49603) (-19481 7858) (12278 -327) (-14570 -18826) (43874 -655) (28976 41254)) ((5611 -74917) (44224 40264) (59076 33333) (-9901 -49175) (-24422 -74917) (88449 34323) (-23762 15842) (-55776 -26403) (-100000 -48845) (-9901 -83498) (24752 32343) (-86139 -74917) (-86139 -57756) (-39274 2310) (58416 66667) (99670 49505) (-10561 32343) (8581 15842) (5611 -57756) (61386 15842) (-39934 -49175) (-39274 -26403) (-10561 15842) (-55776 -57756) (61386 -1320) (68317 -15182) (-10561 -660) (-70297 -83498) (74917 6601) (40594 15842) (-39274 -12211) (-24422 -57756) (-55776 -74917) (-39934 -83498) (22112 -85479) (-55776 2310) (-70297 -49175) (73597 41914) (88449 -11221) (68317 -24752) (79868 -15182) (88449 64686) (73597 58746) (20132 -50165) (79868 -5281) (79868 -25083) (44224 58086) (-55776 -12211) (-99670 -84158) (24752 15842) (-9901 -100000) (-39274 15842) (24752 -660) (68317 -4950) (-29373 -37954) (88449 -1320) (58416 83168))
STRUCTURE-BONDS ((53 15 1) (52 39 1) (52 6 1) (51 22 1) (50 47 1) (49 7 1) (48 10 2) (47 30 1) (46 12 1) (45 31 1) (44 2 2) (43 39 1) (42 19 2) (41 40 1) (41 15 2) (40 16 2) (38 26 1) (37 41 1) (36 13 1) (35 14 1) (34 5 2) (33 24 1) (33 34 1) (32 21 1) (32 4 2) (31 14 1) (30 20 1) (29 52 1) (28 33 2) (27 23 1) (26 39 1) (25 26 1) (25 29 1) (24 36 2) (23 18 1) (22 31 1) (21 51 1) (21 24 1) (20 25 1) (19 4 1) (18 47 1) (17 23 2) (16 6 1) (15 44 1) (14 49 1) (13 12 2) (12 28 1) (11 47 2) (10 1 1) (10 5 1) (9 13 1) (8 22 1) (7 23 1) (6 37 1) (5 32 1) (3 37 2) (2 3 1) (1 19 1)) ((57 15 1) (56 41 1) (56 6 1) (55 22 1) (54 26 1) (53 50 1) (52 7 1) (51 10 2) (50 30 1) (49 12 1) (48 31 1) (47 2 :AROMATIC) (46 41 1) (45 41 1) (44 19 2) (43 42 :AROMATIC) (43 15 :AROMATIC) (42 16 :AROMATIC) (40 26 1) (39 56 1) (38 43 :AROMATIC) (37 13 :AROMATIC) (36 14 1) (34 5 :AROMATIC) (33 24 :AROMATIC) (33 34 :AROMATIC) (32 21 :AROMATIC) (32 4 2) (31 14 1) (30 20 1) (29 56 1) (28 33 :AROMATIC) (27 23 1) (26 41 1) (25 26 1) (25 29 1) (24 37 :AROMATIC) (23 18 1) (22 31 1) (21 55 1) (21 24 :AROMATIC) (20 25 1) (19 4 1) (18 50 1) (17 23 2) (16 6 :AROMATIC) (15 47 :AROMATIC) (14 52 1) (13 12 :AROMATIC) (12 28 :AROMATIC) (11 50 2) (10 1 1) (10 5 1) (9 13 1) (8 22 1) (7 23 1) (6 38 :AROMATIC) (5 32 :AROMATIC) (3 38 :AROMATIC) (2 3 :AROMATIC) (1 19 1) (1 35 1))
STRUCTURE-ATOMS (N C N N C N O O C C O C C C C C O O C C N C P C C C O C O O C C C N O C C O C N C O O N O C P O C O C C N) (N C N N C N O O C C O C C C C C O O C C N C P C C C O C O O C C C N H O C C H O C N C O H O N O C P O C O H C C N)
FADH2 FADH2 AROMATIC-RINGS NIL ((39 6 43 36 15) (39 3 34 48 41 6) (24 49 42 12 4 33) (5 10 1 9 40 44))
ATOM-CHARGES ((51 -1) (26 -1)) NIL
DISPLAY-COORDS-2D ((2843 -36966) (-49315 -24129) (29166 16330) (-34528 -41190) (-11942 -36966) (36316 28841) (36478 2518) (-27216 -13080) (2843 -28516) (-4793 -41190) (-11618 7718) (-42328 -36966) (-19092 1056) (43628 16817) (43628 -1056) (-5118 15842) (4306 7718) (32254 -11618) (-19417 -24292) (20067 7718) (-19092 -13080) (-27216 1056) (-27216 -28516) (-19417 -41190) (32254 -6743) (-5118 -406) (-27216 -6093) (-19092 -6093) (28841 40865) (28679 7718) (-27216 -36966) (21854 19742) (12267 15842) (49152 24292) (-4793 -49315) (36316 20554) (-4793 -24292) (28841 32741) (-42328 -28516) (42978 31766) (-11942 -28516) (9993 -24617) (-5118 7718) (39728 -11618) (21854 28516) (-34528 -24292) (-49152 -41515) (12267 7718) (39728 -6743) (-19092 7718) (12267 -406) (-14217 -18767) (28679 -1056)) ((5766 -74959) (-100000 -48929) (59143 33114) (-70016 -83526) (-24217 -74959) (73641 58484) (73970 5107) (-55189 -26524) (5766 -57825) (-9720 -83526) (-23558 15651) (-85832 -74959) (-9390 -34432) (-38715 2142) (88468 34102) (88468 -2142) (-10379 32125) (8731 15651) (65404 -23558) (-39374 -49259) (40692 15651) (-38715 -26524) (-55189 2142) (-55189 -57825) (-39374 -83526) (65404 -13674) (-10379 -824) (-55189 -12356) (-38715 -12356) (-39374 -97694) (58484 82867) (58155 15651) (-55189 -74959) (44316 40033) (24876 32125) (99671 49259) (88468 -12026) (-9720 -100000) (73641 41680) (-9720 -49259) (58484 66392) (-85832 -57825) (87150 64415) (-24217 -57825) (20264 -49918) (-10379 15651) (80560 -23558) (44316 57825) (-70016 -49259) (-99671 -84185) (24876 15651) (80560 -13674) (-38715 15651) (24876 -824) (65404 -3789) (21252 -84514) (-28830 -38056) (58155 -2142) (80560 -3789))
STRUCTURE-BONDS ((53 7 1) (53 25 1) (52 21 1) (51 48 1) (50 11 1) (48 20 1) (47 12 1) (46 39 2) (45 32 1) (44 49 1) (43 17 1) (42 9 2) (41 37 1) (41 19 1) (40 34 2) (39 12 1) (38 45 2) (37 9 1) (36 6 2) (35 10 2) (34 14 1) (33 48 2) (32 3 2) (31 23 2) (30 53 1) (29 38 1) (28 13 1) (27 28 1) (26 43 1) (25 49 1) (24 31 1) (24 5 1) (23 46 1) (23 19 1) (22 13 1) (21 28 1) (20 30 1) (19 52 1) (18 25 1) (17 48 1) (16 43 2) (15 14 1) (15 49 1) (14 36 1) (13 50 1) (12 4 2) (11 43 1) (10 5 1) (9 1 1) (8 21 1) (7 15 1) (6 40 1) (6 38 1) (5 41 2) (4 31 1) (3 36 1) (2 39 1) (1 10 1)) ((59 52 1) (58 7 1) (58 26 1) (57 22 1) (55 26 1) (54 51 1) (53 11 1) (51 21 1) (50 12 1) (49 42 :AROMATIC) (48 34 :AROMATIC) (47 52 1) (46 18 1) (45 9 2) (44 40 :AROMATIC) (44 20 1) (43 36 :AROMATIC) (42 12 :AROMATIC) (41 48 :AROMATIC) (40 9 :AROMATIC) (40 13 1) (39 6 :AROMATIC) (38 10 2) (37 16 1) (36 15 :AROMATIC) (35 51 2) (34 3 :AROMATIC) (33 24 :AROMATIC) (32 58 1) (31 41 1) (29 14 1) (28 29 1) (27 46 1) (26 52 1) (25 33 1) (25 5 1) (25 30 1) (24 49 :AROMATIC) (24 20 1) (23 14 1) (22 29 1) (21 32 1) (20 57 1) (19 26 1) (18 51 1) (17 46 2) (16 15 1) (16 52 1) (15 39 :AROMATIC) (14 53 1) (12 4 :AROMATIC) (11 46 1) (10 5 :AROMATIC) (9 1 :AROMATIC) (8 22 1) (7 16 1) (6 43 :AROMATIC) (6 41 :AROMATIC) (5 44 :AROMATIC) (4 33 :AROMATIC) (3 39 :AROMATIC) (2 42 1) (1 10 :AROMATIC) (1 56 1))
STRUCTURE-ATOMS (N C N C C C O O C C O C C N C O O O N O C O C N C O O C N C C C O C O C N C C N C O P O N C C P C C O C C) (N C N C C C O O C C O C H C N C O O O N O C O C N C O O C H N C C C O C H O C N C C N C O P O N C C P C C O H H C C H)
FMN FMN AROMATIC-RINGS NIL ((14 24 3 21 15 12) (10 6 2 15 12 9))
ATOM-CHARGES ((29 -1) (27 -1) (12 -1)) NIL
DISPLAY-COORDS-2D ((-17714 4591) (-24858 466) (-32003 4591) (-32003 12841) (-24858 16966) (-17714 12841) (-10569 16966) (-3424 12841) (-3424 4591) (-10569 466) (3721 16966) (10866 12841) (10866 4591) (3721 466) (3721 25216) (18011 466) (-39148 16966) (-39148 466) (-10569 -7784) (-17714 -20159) (-17714 -11909) (-24858 -32534) (-24858 -24284) (-10569 -24284) (-32003 -36659) (-32003 -44909) (-32003 -53159) (-23753 -44909) (-40253 -44909) (-32003 -20159) (-24858 -7784)) ((2060 96940) (-2060 -232030) (-242340 -193870) (2060 31970) (156750 -232030) (78370 -193870) (232030 231000) (2060 167060) (-2060 -72190) (78370 -111370) (156750 -313500) (-84560 -111370) (156750 -72190) (-159840 -72190) (-84560 -193870) (-79410 96940) (52590 -21660) (-313500 -72190) (-79410 31970) (150560 231000) (-159840 -232030) (235120 -111370) (-79410 167060) (-242340 -111370) (235120 -193870) (150560 312470) (150560 149530) (80440 231000) (309370 -77340) (2060 231000) (-312470 -235120))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (9 14 2) (8 9 1) (8 11 1) (9 10 1) (1 10 1) (1 6 1) (6 7 1) (7 8 2) (11 12 1) (12 13 1) (13 14 1) (11 15 2) (13 16 2) (4 17 1) (3 18 1) (10 19 1) (21 19 1) (20 21 1) (23 20 1) (20 24 1 :UP) (22 23 1) (22 25 1) (25 26 1) (26 27 1) (26 28 2) (26 29 1) (23 30 1 :DOWN) (21 31 1 :DOWN)) ((31 3 1) (30 28 1) (29 22 2) (28 20 1) (27 20 1) (26 20 2) (25 22 1) (24 14 :AROMATIC) (23 8 1) (22 13 1) (15 21 :AROMATIC) (20 7 1) (19 4 1) (18 24 1) (17 4 1) (16 1 1) (12 15 :AROMATIC) (14 12 :AROMATIC) (9 12 :AROMATIC) (11 5 2) (6 10 :AROMATIC) (10 9 :AROMATIC) (10 13 2) (9 17 1) (8 30 1) (2 6 :AROMATIC) (5 25 1) (5 6 1) (4 1 1) (21 3 :AROMATIC) (3 24 :AROMATIC) (15 2 :AROMATIC) (1 8 1))
STRUCTURE-ATOMS (C C C C C C N C C N C N C N O O C C C C C C C O O P O O O O O) (C N C C C C O C N C O C N C C O C C O P C C O C N O O O O C C)
UBIQUINONE-9 ubiquinone-9 DISPLAY-COORDS-2D ((172964 -9944) (165772 -5902) (180060 -5737) (158675 -10110) (187252 -9780) (179965 2512) (151483 -6067) (158770 -18359) (187347 -18029) (194349 -5573) (172773 6554) (187062 6719) (144387 -10275) (201541 -9615) (194253 2677) (186967 14968) (137195 -6232) (208637 -5408) (201350 6884) (130098 -10439) (122906 -6397) (130194 -18689) (115811 -10604) (108618 -6562) (101522 -10769) (94331 -6727) (101617 -19019) (87234 -10934) (80042 -6892) (72945 -11099) (65753 -7057) (73040 -19348) (58657 -11264) (51465 -7222) (44369 -11429) (37176 -7386) (44464 -19678) (30080 -11594) (22888 -7551) (15791 -11759) (8600 -7717) (15886 -20008) (1503 -11924) (-5689 -7881) (-12786 -12088) (-19978 -8046) (-12690 -20338) (-27074 -12253) (-34266 -8211) (-41362 -12418) (-48555 -8376) (-41267 -20668) (-55651 -12583) (-62843 -8541) (-69940 -12748) (-77131 -8706) (-69845 -20997) (201350 15134)) ((-140690 -99440) (-68770 -59020) (-211650 -57370) (2200 -101100) (-283570 -97800) (-210700 25120) (74120 -60670) (1250 -183590) (-284520 -180290) (-354540 -55730) (-138780 65540) (-281670 67190) (145080 -102750) (-426460 -96150) (-353580 26770) (-280720 149680) (217000 -62320) (-497420 -54080) (-424550 68840) (287970 -104390) (-423600 151340) (359890 -63970) (287010 -186890) (430850 -106040) (502770 -65620) (573740 -107690) (645650 -67270) (572790 -190190) (716620 -109340) (788540 -68920) (859510 -110990) (931430 -70570) (858560 -193480) (1002390 -112640) (1074310 -72220) (1145270 -114290) (1217200 -73860) (1144320 -196780) (1288160 -115940) (1360080 -75510) (1431050 -117590) (1502960 -77170) (1430100 -200080) (1573930 -119240) (1645850 -78810) (1716820 -120880) (1788740 -80460) (1715860 -203380) (1859700 -122530) (1931620 -82110) (2002580 -124180) (2074510 -83760) (2001630 -206680) (2145470 -125830) (2217390 -85410) (2288360 -127480) (2360270 -87060) (2287410 -209970))
STRUCTURE-BONDS ((12 15 1) (55 57 1) (55 56 1) (54 55 2) (53 54 1) (51 53 1) (50 52 1) (50 51 1) (49 50 2) (48 49 1) (46 48 1) (45 47 1) (45 46 1) (44 45 2) (43 44 1) (41 43 1) (40 42 1) (40 41 1) (39 40 2) (38 39 1) (36 38 1) (35 37 1) (35 36 1) (34 35 2) (33 34 1) (31 33 1) (30 32 1) (30 31 1) (29 30 2) (28 29 1) (26 28 1) (25 27 1) (25 26 1) (24 25 2) (23 24 1) (21 23 1) (20 22 1) (20 21 1) (17 20 2) (15 19 1) (14 18 1) (13 17 1) (12 16 2) (10 15 2) (10 14 1) (7 13 1) (6 12 1) (6 11 1) (5 10 1) (5 9 2) (4 8 1) (4 7 1) (3 6 2) (3 5 1) (2 4 2) (1 3 1) (1 2 1) (19 58 1)) ((12 15 1) (56 58 1) (56 57 1) (55 56 2) (54 55 1) (52 54 1) (51 53 1) (51 52 1) (50 51 2) (49 50 1) (47 49 1) (46 48 1) (46 47 1) (45 46 2) (44 45 1) (42 44 1) (41 43 1) (41 42 1) (40 41 2) (39 40 1) (37 39 1) (36 38 1) (36 37 1) (35 36 2) (34 35 1) (32 34 1) (31 33 1) (31 32 1) (30 31 2) (29 30 1) (27 29 1) (26 28 1) (26 27 1) (25 26 2) (24 25 1) (22 24 1) (20 23 1) (20 22 1) (19 21 1) (17 20 2) (15 19 1) (14 18 1) (13 17 1) (12 16 2) (10 15 2) (10 14 1) (7 13 1) (6 12 1) (6 11 1) (5 10 1) (5 9 2) (4 8 1) (4 7 1) (3 6 2) (3 5 1) (2 4 2) (1 3 1) (1 2 1))
ALPHA-TOCOPHEROL α-tocopherol STRUCTURE-BONDS ((1 2 1) (2 3 2) (2 4 1) (3 5 1) (3 6 1) (4 7 1) (4 8 2) (5 9 1) (5 10 2) (6 24 1) (8 11 1) (9 12 1) (10 13 1) (24 14 1) (14 15 1) (15 16 1) (16 26 1) (26 17 1) (17 18 1) (18 19 1) (19 28 1) (28 20 1) (20 21 1) (21 22 1) (22 30 1) (30 23 1) (8 10 1) (24 12 1) (24 25 1) (26 27 1) (28 29 1) (30 31 1)) ((1 2 1) (2 3 1) (2 4 2) (3 5 2) (3 6 1) (4 7 1) (4 8 1) (5 9 1) (5 10 1) (6 24 1) (8 11 1) (9 12 1) (10 13 1) (24 14 1) (14 15 1) (15 16 1) (16 26 1) (26 17 1) (17 18 1) (18 19 1) (19 28 1) (28 20 1) (20 21 1) (21 22 1) (22 30 1) (30 23 1) (8 10 2) (24 12 1) (24 25 1) (26 27 1) (28 29 1) (30 31 1))
BETA-TOCOPHEROL β-tocopherol STRUCTURE-BONDS ((1 2 1) (2 3 2) (2 4 1) (3 5 1) (3 6 1) (4 7 2) (5 8 1) (5 9 2) (6 23 1) (7 10 1) (8 11 1) (9 12 1) (23 13 1) (13 14 1) (14 15 1) (15 25 1) (25 16 1) (16 17 1) (17 18 1) (18 27 1) (27 19 1) (19 20 1) (20 21 1) (21 29 1) (29 22 1) (7 9 1) (23 11 1) (23 24 1) (25 26 1) (27 28 1) (29 30 1)) ((1 2 1) (2 3 1) (2 4 2) (3 5 2) (3 6 1) (4 7 1) (5 8 1) (5 9 1) (6 23 1) (7 10 1) (8 11 1) (9 12 1) (23 13 1) (13 14 1) (14 15 1) (15 25 1) (25 16 1) (16 17 1) (17 18 1) (18 27 1) (27 19 1) (19 20 1) (20 21 1) (21 29 1) (29 22 1) (7 9 2) (23 11 1) (23 24 1) (25 26 1) (27 28 1) (29 30 1))
DELTA-TOCOPHEROL δ-tocopherol STRUCTURE-BONDS ((1 2 1) (2 3 2) (2 4 1) (3 5 1) (3 6 1) (4 7 2) (5 8 1) (5 9 2) (6 22 1) (7 10 1) (8 11 1) (22 12 1) (12 13 1) (13 14 1) (14 24 1) (24 15 1) (15 16 1) (16 17 1) (17 26 1) (26 18 1) (18 19 1) (19 20 1) (20 28 1) (28 21 1) (7 9 1) (22 11 1) (22 23 1) (24 25 1) (26 27 1) (28 29 1)) ((1 2 1) (2 3 1) (2 4 2) (3 5 2) (3 6 1) (4 7 1) (5 8 1) (5 9 1) (6 22 1) (7 10 1) (8 11 1) (22 12 1) (12 13 1) (13 14 1) (14 24 1) (24 15 1) (15 16 1) (16 17 1) (17 26 1) (26 18 1) (18 19 1) (19 20 1) (20 28 1) (28 21 1) (7 9 2) (22 11 1) (22 23 1) (24 25 1) (26 27 1) (28 29 1))
GAMA-TOCOPHEROL γ-tocopherol STRUCTURE-BONDS ((1 2 1) (2 3 2) (2 4 1) (3 5 1) (3 6 1) (4 7 1) (4 8 2) (5 9 1) (5 10 2) (6 23 1) (8 11 1) (9 12 1) (23 13 1) (13 14 1) (14 15 1) (15 25 1) (25 16 1) (16 17 1) (17 18 1) (18 27 1) (27 19 1) (19 20 1) (20 21 1) (21 29 1) (29 22 1) (8 10 1) (23 12 1) (23 24 1) (25 26 1) (27 28 1) (29 30 1)) ((1 2 1) (2 3 1) (2 4 2) (3 5 2) (3 6 1) (4 7 1) (4 8 1) (5 9 1) (5 10 1) (6 23 1) (8 11 1) (9 12 1) (23 13 1) (13 14 1) (14 15 1) (15 25 1) (25 16 1) (16 17 1) (17 18 1) (18 27 1) (27 19 1) (19 20 1) (20 21 1) (21 29 1) (29 22 1) (8 10 2) (23 12 1) (23 24 1) (25 26 1) (27 28 1) (29 30 1))
MPBQ 2-methyl-6-phytyl-1,4-benzoquinone DISPLAY-COORDS-2D ((-24151 -47842) (1150 -56058) (1150 -47679) (50438 -41928) (29737 -47679) (37623 -42093) (29902 -56058) (-38609 -47350) (44195 -47679) (-57996 -36507) (23822 -42257) (-51424 -24349) (-51424 -47350) (56353 -56058) (-4765 -42750) (-44852 -43408) (56353 -47679) (-57996 -43408) (-44852 -36507) (64567 -44065) (-38116 -32236) (-24151 -56058) (16101 -47679) (-64731 -48171) (-12650 -47842) (-19059 -42586) (-51424 -32564) (-32366 -43408) (9529 -42422)) ((-24153 -47846) (1150 -56062) (1150 -47683) (50442 -41931) (29739 -47683) (37626 -42096) (29904 -56062) (-38612 -47354) (44198 -47683) (-58000 -36510) (23824 -42260) (-51428 -24351) (-51428 -47354) (56357 -56062) (-4765 -42753) (-44855 -43411) (56357 -47683) (-58000 -43411) (-44855 -36510) (64572 -44068) (-38119 -32238) (-24153 -56062) (16102 -47683) (-64736 -48175) (-12651 -47846) (-19060 -42589) (-51428 -32566) (-32368 -43411) (9530 -42425))
NAD NAD+ AROMATIC-RINGS NIL ((21 14 20 29 31 32) (16 22 31 32 41) (13 12 15 42 17 30))
ATOM-CHARGES ((42 1) (11 -1) (10 -1)) ((42 1))
DISPLAY-COORDS-2D ((0 -17074) (115524 -54130) (7143 -4696) (88800 -22764) (72335 -22824) (108566 -2961) (52084 0) (126520 -2914) (34131 0) (88776 -6348) (72306 -6324) (21436 -29446) (14292 -25324) (108440 -33473) (28585 -25324) (135458 -37583) (21436 -12946) (103128 -20006) (56912 -18672) (108440 -41770) (115548 -29279) (130648 -44325) (97008 -14538) (64074 -14574) (117510 -22213) (43105 -19372) (80585 -14556) (7143 -12946) (115548 -45874) (14292 -17074) (122745 -41770) (122745 -33473) (113412 -9584) (47233 -6677) (121662 -9584) (38983 -6677) (110917 -17439) (49781 -14520) (124199 -17439) (36428 -14520) (130624 -30996) (28585 -17074) (88794 -14556) (72324 -14574)) ((0 -2854) (19310 -9048) (1194 -785) (14843 -3805) (12091 -3815) (18147 -495) (8706 0) (21148 -487) (5705 0) (14839 -1061) (12086 -1057) (3583 -4922) (2389 -4233) (18126 -5595) (4778 -4233) (22642 -6282) (3583 -2164) (17238 -3344) (9513 -3121) (18126 -6982) (19314 -4894) (21838 -7409) (16215 -2430) (10710 -2436) (19642 -3713) (7205 -3238) (13470 -2433) (1194 -2164) (19314 -7668) (2389 -2854) (20517 -6982) (20517 -5595) (18957 -1602) (7895 -1116) (20336 -1602) (6516 -1116) (18540 -2915) (8321 -2427) (20760 -2915) (6089 -2427) (21834 -5181) (4778 -2854) (14842 -2433) (12089 -2436))
STRUCTURE-BONDS ((40 42 1 :DOWN) (39 41 1 :UP) (36 40 1) (35 39 1) (34 38 1) (34 36 1) (33 37 1) (33 35 1) (41 32 1) (32 31 2) (31 29 1) (28 30 1) (27 44 1) (27 43 1) (26 40 1) (26 38 1) (25 39 1) (25 37 1) (24 44 1) (23 43 1) (31 22 1) (21 32 1) (29 20 2) (38 19 1 :DOWN) (19 24 1) (37 18 1 :UP) (18 23 1) (17 42 2) (30 17 1) (16 41 1) (22 16 2) (42 15 1) (14 21 2) (20 14 1) (13 30 2) (15 12 2) (12 13 1) (11 44 1) (10 43 1) (36 9 1 :UP) (35 8 1 :DOWN) (34 7 1 :UP) (33 6 1 :DOWN) (5 44 2) (4 43 2) (3 28 2) (2 29 1) (1 28 1)) ((40 42 1 :DOWN) (39 41 1 :UP) (36 40 1) (35 39 1) (34 38 1) (34 36 1) (33 37 1) (33 35 1) (41 32 :AROMATIC) (32 31 :AROMATIC) (31 29 :AROMATIC) (28 30 1) (27 44 1) (27 43 1) (26 40 1) (26 38 1) (25 39 1) (25 37 1) (24 44 1) (23 43 1) (31 22 :AROMATIC) (21 32 :AROMATIC) (29 20 :AROMATIC) (38 19 1 :DOWN) (19 24 1) (37 18 1 :UP) (18 23 1) (17 42 :AROMATIC) (30 17 :AROMATIC) (16 41 :AROMATIC) (22 16 :AROMATIC) (42 15 :AROMATIC) (14 21 :AROMATIC) (20 14 :AROMATIC) (13 30 :AROMATIC) (15 12 :AROMATIC) (12 13 :AROMATIC) (11 44 1) (10 43 1) (36 9 1 :UP) (35 8 1 :DOWN) (34 7 1 :UP) (33 6 1 :DOWN) (5 44 2) (4 43 2) (3 28 2) (2 29 1) (1 28 1))
NADP NADP+ AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13) (38 39 40 41 42 46))
ATOM-CHARGES ((46 1) (30 -1) (29 -1) (24 -1) (3 -1)) ((46 1))
STRUCTURE-BONDS ((47 48 1) (31 47 1 :DOWN) (43 45 1) (43 44 2) (41 43 1) (42 41 1) (41 40 2) (40 39 1) (39 38 2) (38 46 1) (46 42 2) (34 37 1 :UP) (33 36 1 :UP) (32 46 1 :DOWN) (33 34 1) (32 33 1) (35 32 1) (35 31 1) (34 31 1) (27 28 2) (27 30 1) (27 29 1) (26 27 1) (48 25 1) (24 25 1) (23 25 2) (22 25 1) (16 26 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((47 48 1) (31 47 1 :DOWN) (43 45 1) (43 44 2) (41 43 1) (42 41 :AROMATIC) (41 40 :AROMATIC) (40 39 :AROMATIC) (39 38 :AROMATIC) (38 46 :AROMATIC) (46 42 :AROMATIC) (34 37 1 :UP) (33 36 1 :UP) (32 46 1 :DOWN) (33 34 1) (32 33 1) (35 32 1) (35 31 1) (34 31 1) (27 28 2) (27 30 1) (27 29 1) (26 27 1) (48 25 1) (24 25 1) (23 25 2) (22 25 1) (16 26 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
NADH NADH AROMATIC-RINGS NIL ((49 31 13 45 8 35) (7 39 35 8 32))
ATOM-CHARGES ((39 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((22303 -49062) (59841 -29360) (5392 -41628) (5392 -56308) (27878 -60582) (-38466 -23416) (-51105 -28249) (27878 -65044) (33822 -30108) (-65044 -28249) (-27507 -44419) (50174 -29360) (-36054 -39768) (41998 -53895) (-31781 -54825) (24157 -53895) (33822 -39586) (-31781 -50363) (-40139 -50363) (32522 -48503) (-58350 -8547) (13938 -49062) (-11519 -41628) (-65044 -20255) (-44230 -31410) (64673 -34752) (50174 -39586) (-51105 -20255) (5392 -49062) (-40139 -54825) (-44230 -16723) (-11519 -49062) (-44230 -44419) (41998 -44041) (64855 -24157) (-58350 -31781) (-23975 -49804) (37166 -65044) (-11519 -56308) (-58350 -16170) (-17841 -49062) (-2791 -49062) (37166 -60582) (42558 -25458)) ((3429 -7543) (9200 -4514) (3714 -8943) (829 -6400) (829 -8657) (4286 -9314) (-5914 -3600) (-7857 -4343) (-4886 -7029) (7000 -3429) (4286 -10000) (5200 -4629) (-10000 -4343) (4286 -8629) (-6800 -7543) (6029 -3457) (-4229 -6829) (7714 -4514) (6457 -8943) (-5543 -6114) (6457 -8286) (-4886 -8429) (3714 -8286) (5200 -6086) (-4886 -7743) (-6171 -7743) (5000 -7457) (-8971 -1314) (2143 -7543) (-1771 -6400) (-10000 -3114) (-6800 -4829) (9943 -5343) (7714 -6086) (-7857 -3114) (5714 -8629) (829 -7543) (-6171 -8429) (-6800 -2571) (-1771 -7543) (-6800 -6829) (6457 -6771) (-6171 -7029) (9971 -3714) (-8971 -4886) (-3686 -7657) (5714 -10000) (-1771 -8657) (-8971 -2486) (-2743 -7543) (-4229 -6171) (-429 -7543) (5714 -9314) (6543 -3914))
STRUCTURE-BONDS ((44 12 1) (43 5 1) (42 32 1) (41 37 1) (40 24 1) (39 32 1) (38 43 1) (37 11 1) (36 7 2) (35 2 2) (34 14 1) (34 17 1) (33 25 1) (33 19 1) (32 41 1) (31 28 1) (30 19 1) (29 42 1) (28 40 2) (28 7 1) (27 34 1) (26 2 1) (25 6 1) (24 10 2) (23 32 2) (22 29 1) (21 40 1) (20 16 1) (18 19 1) (16 1 1) (16 5 1) (15 18 1) (14 20 1) (14 43 1) (13 33 1) (12 27 2) (11 13 1) (11 18 1) (10 36 1) (9 17 2) (9 44 1) (8 5 1) (7 25 1) (6 31 2) (4 29 1) (3 29 2) (2 12 1) (1 22 1)) ((54 18 1) (53 6 1) (52 40 1) (51 17 1) (50 46 1) (49 31 :AROMATIC) (48 40 1) (47 53 1) (46 17 1) (45 8 :AROMATIC) (44 2 2) (43 26 1) (42 21 1) (42 24 1) (41 32 1) (41 26 1) (40 50 1) (39 35 :AROMATIC) (38 26 1) (37 52 1) (36 53 1) (35 49 :AROMATIC) (35 8 :AROMATIC) (34 42 1) (33 2 1) (32 7 :AROMATIC) (31 13 :AROMATIC) (30 40 2) (29 37 1) (28 49 1) (27 23 1) (25 26 1) (23 1 1) (23 6 1) (22 25 1) (21 27 1) (21 53 1) (20 41 1) (19 21 1) (18 34 2) (17 20 1) (17 25 1) (16 54 1) (15 41 1) (14 6 1) (13 45 :AROMATIC) (12 24 2) (12 54 1) (11 6 1) (10 54 1) (9 25 1) (8 32 :AROMATIC) (7 39 :AROMATIC) (5 37 1) (4 37 2) (3 23 1) (2 18 1) (1 29 1))
STRUCTURE-ATOMS (C C O O C C C O C C C C O C O C C C C O N O O N N N C C P O N P C N O N C O O C O O C C) (C C H O O C C C H H O C C H H H C C H O C O C C C C O N O O N N N C C H P O N P C N H O N C O O C O H O C C)
NADPH NADPH AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((30 -1) (29 -1) (24 -1) (3 -1)) NIL
STRUCTURE-BONDS ((47 48 1) (31 47 1 :DOWN) (43 45 1) (43 44 2) (41 43 1) (41 42 2) (40 41 1) (39 40 1) (38 39 2) (38 46 1) (42 46 1) (34 37 1 :UP) (33 36 1 :UP) (32 46 1 :DOWN) (33 34 1) (32 33 1) (35 32 1) (35 31 1) (34 31 1) (27 28 2) (27 30 1) (27 29 1) (26 27 1) (48 25 1) (24 25 1) (23 25 2) (22 25 1) (16 26 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((47 48 1) (31 47 1 :DOWN) (43 45 1) (43 44 2) (41 43 1) (41 42 2) (40 41 1) (39 40 1) (38 39 2) (38 46 1) (42 46 1) (34 37 1 :UP) (33 36 1 :UP) (32 46 1 :DOWN) (33 34 1) (32 33 1) (35 32 1) (35 31 1) (34 31 1) (27 28 2) (27 30 1) (27 29 1) (26 27 1) (48 25 1) (24 25 1) (23 25 2) (22 25 1) (16 26 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (22 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
2-METHYL-3-HYDROXY-BUTYRYL-COA 2-methyl-3-hydroxybutyryl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (55); Annot. on value COA-GROUP, REPLACES-ATOM: (58);
AROMATIC-RINGS NIL ((10 45 39 48 27) (5 43 26 24 39 48))
ATOM-CHARGES ((33 -1) (32 -1) (11 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41874 -12764) (10274 -11831) (38761 -18524) (-9340 -33468) (28798 623) (4359 -42030) (34247 -38761) (4359 -33779) (-47011 -8562) (46856 8406) (34247 -47011) (10741 -28954) (-47011 -29732) (33935 -8406) (-40629 3425) (28020 24284) (18369 -3580) (-33624 -29110) (38761 -23506) (-5137 4670) (10274 4670) (26152 -3580) (28020 16034) (16968 -33157) (21482 11986) (41874 934) (-28331 3425) (34247 -29421) (-14788 -3580) (-22260 -8562) (2024 -3580) (-5137 -11831) (42497 -38761) (-24751 -33468) (23817 -28487) (10741 -20704) (34714 12298) (-16656 -28954) (-33624 -20859) (-34247 -16812) (21482 4514) (-40940 -33779) (41407 15255) (10274 -3580) (34714 4826) (-28331 -13076) (-5137 -3580) (-34247 -8562) (16968 -41407) (-40629 -4826) (-28331 -4826) (26152 -12764) (25996 -38761) (29265 -18524) (-2957 -28487)) ((89073 -27152) (21854 -25166) (82450 -39404) (-19868 -71192) (61258 1325) (9272 -89404) (72848 -82450) (9272 -71854) (-100000 -18212) (99669 17881) (72848 -100000) (22848 -61589) (-100000 -63245) (72185 -17881) (-86424 7285) (59603 51656) (39073 -7616) (-71523 -61921) (82450 -50000) (-10927 9934) (21854 9934) (55629 -7616) (89073 -37748) (59603 34106) (36093 -70530) (45695 25497) (89073 1987) (-60265 7285) (72848 -62583) (-31457 -7616) (55629 -37748) (-47351 -18212) (4305 -7616) (-10927 -25166) (90397 -82450) (-52649 -71192) (50662 -60596) (22848 -44040) (73841 26159) (-35430 -61589) (-71523 -44371) (-72848 -35762) (45695 9603) (-87086 -71854) (88079 32450) (62252 -28808) (21854 -7616) (73841 10265) (-60265 -27815) (-10927 -7616) (-72848 -18212) (36093 -88079) (-86424 -10265) (-60265 -10265) (55629 -27152) (55298 -82450) (62252 -39404) (-6291 -60596) (82450 -28808))
STRUCTURE-BONDS ((55 4 1) (54 28 1) (54 3 1) (53 7 2) (52 14 1) (52 54 1) (51 30 1) (50 48 1) (49 24 1) (48 51 1) (47 31 1) (46 51 1) (26 45 1) (44 17 1) (43 10 2) (37 43 1) (42 13 1) (41 5 2) (40 48 1) (39 18 2) (38 34 1) (45 37 2) (36 12 1) (35 24 1) (34 18 1) (33 7 1) (32 47 1) (31 44 1) (30 29 1) (29 47 1) (27 51 1) (25 41 1) (24 12 1) (37 23 1) (23 25 2) (22 52 1) (21 44 2) (20 47 2) (19 3 1) (18 42 1) (17 22 1) (16 23 1) (15 50 2) (14 1 1) (13 9 1) (12 8 1) (11 7 1) (10 26 1) (9 50 1) (8 55 1) (7 28 1) (6 8 2) (5 45 1) (4 38 1) (2 44 1) (1 26 1) (1 3 1)) ((59 3 1) (58 4 1) (57 29 1) (57 3 1) (56 7 2) (55 14 1) (55 57 1) (54 32 1) (53 51 1) (52 25 1) (51 54 1) (50 33 1) (49 54 1) (27 48 :AROMATIC) (47 17 1) (46 57 1) (45 10 :AROMATIC) (39 45 :AROMATIC) (44 13 1) (43 5 :AROMATIC) (42 51 1) (41 18 2) (40 36 1) (48 39 :AROMATIC) (38 12 1) (37 25 1) (36 18 1) (35 7 1) (34 50 1) (33 47 1) (32 30 1) (31 55 1) (30 50 1) (28 54 1) (26 43 :AROMATIC) (25 12 1) (39 24 :AROMATIC) (24 26 :AROMATIC) (23 1 1) (22 55 1) (21 47 2) (20 50 2) (19 3 1) (18 44 1) (17 22 1) (16 24 1) (15 53 2) (14 1 1) (13 9 1) (12 8 1) (11 7 1) (10 27 :AROMATIC) (9 53 1) (8 58 1) (7 29 1) (6 8 2) (5 48 :AROMATIC) (4 40 1) (2 47 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N O P C N C O C C O O N O C O O O C C C N N C O O C O O O N C C C C O O C C N P C C P C O C C C O C S) (C O C C N O P C N C O C C O O N O C O O O C H C C N N C O O H C O O O N C C C C O O C C N H P C C P C O C C C O C S H)
2-METHYL-ACETO-ACETYL-COA 2-methylacetoacetyl-CoA AROMATIC-RINGS NIL ((10 45 39 48 27) (5 43 26 24 39 48))
ATOM-CHARGES ((55 -1) (33 -1) (24 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((41099 -12375) (16654 -40640) (38043 -18029) (23529 -27807) (28265 764) (-40182 -33001) (33613 -37890) (4278 -33001) (38043 -22918) (45988 8403) (33613 -46141) (10542 -28265) (-24293 -32696) (33307 -8098) (4278 -41252) (-2903 -27807) (16654 -32390) (-33001 -28418) (-33001 -20168) (-5042 4889) (-14515 -3361) (25668 -3361) (27501 15890) (10084 -11612) (21084 11917) (41099 1070) (-27807 3667) (33613 -28724) (18029 -3361) (10084 4889) (1986 -3361) (-46141 -8250) (41863 -37890) (27501 24140) (-16348 -28265) (10542 -20015) (34071 12223) (-9167 -32696) (-39877 3667) (-46141 -29029) (21084 4584) (-21848 -8250) (40640 15125) (10084 -3361) (34071 4889) (-27807 -12834) (-5042 -3361) (-33613 -8250) (-33613 -16501) (-39877 -4584) (-27807 -4584) (25668 -12375) (25362 -37890) (28724 -18029) (-5042 -11612)) ((89073 -26821) (36093 -88079) (82450 -39073) (50993 -60265) (61258 1656) (-87086 -71523) (72848 -82119) (9272 -71523) (82450 -49669) (99669 18212) (72848 -100000) (22848 -61258) (-52649 -70861) (72185 -17550) (9272 -89404) (-6291 -60265) (36093 -70199) (-71523 -61589) (-71523 -43709) (-10927 10596) (-31457 -7285) (55629 -7285) (89073 -37417) (59603 34437) (21854 -25166) (45695 25828) (89073 2318) (-60265 7947) (72848 -62252) (39073 -7285) (55629 -37417) (21854 10596) (4305 -7285) (-100000 -17881) (90728 -82119) (59603 52318) (-35430 -61258) (22848 -43377) (73841 26490) (-19868 -70861) (-86424 7947) (-100000 -62914) (45695 9934) (-47351 -17881) (88079 32781) (62252 -28477) (21854 -7285) (73841 10596) (-60265 -27815) (-10927 -7285) (-72848 -17881) (-72848 -35762) (-86424 -9934) (-60265 -9934) (55629 -26821) (54967 -82119) (62252 -39073) (-10927 -25166) (82450 -28477))
STRUCTURE-BONDS ((55 47 1) (54 28 1) (54 3 1) (53 7 2) (52 14 1) (52 54 1) (51 42 1) (50 48 1) (49 48 1) (48 51 1) (47 31 1) (46 51 1) (26 45 1) (44 29 1) (43 10 2) (42 21 1) (41 5 2) (40 32 1) (39 50 2) (38 35 1) (45 37 2) (37 43 1) (36 12 1) (35 13 1) (34 23 1) (33 7 1) (32 50 1) (31 44 1) (30 44 2) (29 22 1) (27 51 1) (25 41 1) (23 25 2) (24 44 1) (37 23 1) (22 52 1) (21 47 1) (20 47 2) (19 18 2) (18 6 1) (17 12 1) (16 38 1) (15 8 2) (14 1 1) (13 18 1) (12 8 1) (11 7 1) (10 26 1) (9 3 1) (8 16 1) (7 28 1) (6 40 1) (5 45 1) (4 17 1) (2 17 2) (1 26 1) (1 3 1)) ((59 3 1) (58 50 1) (57 29 1) (57 3 1) (56 7 2) (55 14 1) (55 57 1) (54 44 1) (53 51 1) (52 51 1) (51 54 1) (50 33 1) (49 54 1) (27 48 :AROMATIC) (47 30 1) (46 57 1) (45 10 :AROMATIC) (44 21 1) (43 5 :AROMATIC) (42 34 1) (41 53 2) (40 37 1) (48 39 :AROMATIC) (39 45 :AROMATIC) (38 12 1) (37 13 1) (36 24 1) (35 7 1) (34 53 1) (33 47 1) (32 47 2) (31 55 1) (30 22 1) (28 54 1) (26 43 :AROMATIC) (24 26 :AROMATIC) (25 47 1) (39 24 :AROMATIC) (23 1 1) (22 55 1) (21 50 1) (20 50 2) (19 18 2) (18 6 1) (17 12 1) (16 40 1) (15 8 2) (14 1 1) (13 18 1) (12 8 1) (11 7 1) (10 27 :AROMATIC) (9 3 1) (8 16 1) (7 29 1) (6 42 1) (5 48 :AROMATIC) (4 17 1) (2 17 2) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N C P C O C O C N O O S C C O O O C C O N N C O O O O N O N C C C C O C C C N P C C P C O C C C O C O) (C O C C N C P C O C O C N O O S C C O O O C H C O N N C O O H O O N O N C C C C O C C C N H P C C P C O C C C O C O H)
2-METHYL-BUTYRYL-COA S-2-methyl-butyryl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (49);Annot. on value COA-GROUP, REPLACES-ATOM: (33); Annot. on value COA-GROUP, CONNECTED-TO: (52);Annot. on value COA-GROUP, REPLACES-ATOM: (34);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 22 12 24 38 47))
ATOM-CHARGES ((52 -1) (9 -1) (7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41391 -12463) (10155 -11694) (38314 -18157) (10617 -20157) (28466 770) (4309 -41545) (33852 -46469) (-40160 -4616) (-5078 -11694) (46315 8463) (25543 -38160) (21234 12002) (-33852 -16618) (33544 -8155) (-33236 -20311) (10617 -28466) (-14618 -3385) (18157 -3385) (-46469 -8309) (-22004 -8309) (10155 4924) (21234 4616) (27697 16003) (27697 24312) (-28005 -4616) (41391 1077) (16772 -32621) (33852 -38160) (-5078 4924) (33852 -28928) (-40468 -33236) (2000 -3385) (-2923 -28005) (-46469 -29235) (-9232 -32928) (34313 12310) (23696 -28005) (38314 -23081) (-28005 -12925) (-33236 -28620) (-40160 3693) (40929 15233) (10155 -3385) (34313 4924) (-16464 -28466) (-5078 -3385) (25850 -3385) (-28005 3693) (4309 -33236) (-33852 -8309) (25850 -12463) (42160 -38160) (28928 -18157) (-24465 -32928)) ((89073 -26821) (21854 -25166) (82450 -39073) (22848 -43377) (61258 1656) (9272 -89404) (72848 -100000) (-86424 -9934) (-10927 -25166) (99669 18212) (54967 -82119) (45695 25828) (-72848 -35762) (72185 -17550) (-71523 -43709) (22848 -61258) (-31457 -7285) (39073 -7285) (-100000 -17881) (-47351 -17881) (21854 10596) (45695 9934) (89073 -37417) (59603 34437) (59603 52318) (-60265 -9934) (89073 2318) (36093 -70199) (72848 -82119) (-10927 10596) (72848 -62252) (-87086 -71523) (4305 -7285) (-6291 -60265) (-100000 -62914) (55629 -37417) (-19868 -70861) (73841 26490) (50993 -60265) (82450 -49669) (-60265 -27815) (-71523 -61589) (-86424 7947) (88079 32781) (62252 -28477) (21854 -7285) (73841 10596) (-35430 -61258) (-10927 -7285) (55629 -7285) (-60265 7947) (9272 -71523) (-72848 -17881) (55629 -26821) (90728 -82119) (62252 -39073) (-52649 -70861) (82450 -28477))
STRUCTURE-BONDS ((54 40 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 25 1) (49 33 1) (48 25 1) (47 51 1) (46 32 1) (45 54 1) (26 44 1) (43 18 1) (42 10 2) (41 8 2) (40 31 1) (39 25 1) (38 3 1) (37 27 1) (44 36 2) (36 42 1) (35 45 1) (34 19 1) (33 35 1) (32 43 1) (31 34 1) (29 46 2) (28 30 1) (27 16 1) (25 20 1) (24 23 1) (36 23 1) (22 5 2) (21 43 2) (20 17 1) (19 8 1) (18 47 1) (17 46 1) (16 49 1) (15 40 2) (14 1 1) (13 50 1) (12 22 1) (23 12 2) (11 28 2) (10 26 1) (9 46 1) (8 50 1) (7 28 1) (6 49 2) (5 44 1) (4 16 1) (2 43 1) (1 26 1) (1 3 1)) ((58 3 1) (57 42 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 26 1) (52 34 1) (51 26 1) (50 54 1) (49 33 1) (48 57 1) (27 47 :AROMATIC) (46 18 1) (45 56 1) (44 10 :AROMATIC) (43 8 2) (42 32 1) (41 26 1) (40 3 1) (39 28 1) (47 38 :AROMATIC) (38 44 :AROMATIC) (37 48 1) (36 54 1) (35 19 1) (34 37 1) (33 46 1) (32 35 1) (30 49 2) (29 31 1) (28 16 1) (26 20 1) (25 24 1) (38 24 :AROMATIC) (23 1 1) (22 5 :AROMATIC) (21 46 2) (20 17 1) (19 8 1) (18 50 1) (17 49 1) (16 52 1) (15 42 2) (14 1 1) (13 53 1) (12 22 :AROMATIC) (24 12 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 49 1) (8 53 1) (7 29 1) (6 52 2) (5 47 :AROMATIC) (4 16 1) (2 46 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N O O C O C O N O O O C O O N C O C C N C N C P O O C O S C C C C O C C O N P C C P C C C C C O C N) (C O C C N O O C O C O N O O O C O O N C O C H C N C N C P O O C O S C H C C C O C C O N H P C C P C C C C C O C N H)
3-HYDROXY-3-METHYL-GLUTARYL-COA (S)-3-hydroxy-3-methylglutaryl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (17);Annot. on value COA-GROUP, REPLACES-ATOM: (51); Annot. on value COA-GROUP, CONNECTED-TO: (19);Annot. on value COA-GROUP, REPLACES-ATOM: (55);
AROMATIC-RINGS NIL ((11 47 40 50 28) (6 31 13 25 40 50))
ATOM-CHARGES ((50 -1) (33 -1) (27 -1) (15 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((38716 -15619) (27251 -43867) (35725 -21435) (49683 -41375) (-39879 -18943) (25755 -2326) (7311 1994) (-43368 -7643) (1329 -44864) (43701 5317) (18444 8973) (24924 21435) (30740 -11299) (-25090 -11465) (-7976 -14955) (27251 -35393) (1329 -36390) (-43368 831) (15287 -6480) (-34728 -31405) (-39879 -10468) (13958 -27417) (24924 12961) (35725 -26586) (-31072 -7643) (38716 -1994) (33565 -29577) (18444 1495) (-17613 -6480) (-831 -6480) (-34728 -22930) (41209 -41375) (7311 -14955) (-31072 -16118) (-49849 -32568) (31571 9305) (-31072 831) (-43534 -36390) (-27583 -36224) (32734 -41375) (23096 -6480) (-7976 1994) (38218 12296) (-19441 -31737) (7311 -6480) (31571 1828) (13958 -44365) (-7976 -6480) (20106 -31737) (41209 -49849) (-5816 -31239) (13958 -35891) (7810 -31737) (23096 -15619) (41209 -32236) (26254 -21435) (-49849 -11465) (-12296 -36224)) ((77667 -31333) (54667 -88000) (71667 -43000) (99667 -83000) (-80000 -38000) (51667 -4667) (14667 4000) (71667 -32667) (-87000 -15333) (2667 -90000) (87667 10667) (46333 -41667) (37000 18000) (50000 43000) (61667 -22667) (-50333 -23000) (-16000 -30000) (54667 -71000) (2667 -73000) (-87000 1667) (30667 -13000) (-69667 -63000) (-80000 -21000) (28000 -55000) (50000 26000) (71667 -53333) (-62333 -15333) (77667 -4000) (67333 -59333) (52667 -32667) (37000 3000) (77667 -41667) (-35333 -13000) (-1667 -13000) (-69667 -46000) (82667 -83000) (14667 -30000) (-62333 -32333) (-100000 -65333) (63333 18667) (-62333 1667) (-87333 -73000) (-55333 -72667) (65667 -83000) (46333 -13000) (-16000 4000) (76667 24667) (-39000 -63667) (14667 -13000) (63333 3667) (28000 -89000) (-16000 -13000) (40333 -63667) (82667 -100000) (-11667 -62667) (28000 -72000) (15667 -63667) (46333 -31333) (82667 -64667) (52667 -43000) (-100000 -23000) (-24667 -72667))
STRUCTURE-BONDS ((58 44 1) (57 8 1) (56 55 1) (56 3 1) (54 13 1) (54 56 1) (53 17 1) (52 53 1) (51 58 1) (50 32 1) (49 52 1) (48 30 1) (47 52 1) (26 46 1) (45 19 1) (44 39 1) (43 10 2) (36 43 1) (42 48 2) (41 54 1) (40 32 2) (39 20 1) (38 35 1) (37 25 1) (46 36 2) (35 57 1) (34 25 1) (33 45 1) (32 55 1) (31 20 2) (30 45 1) (29 48 1) (28 6 2) (27 16 1) (25 14 1) (24 3 1) (36 23 1) (23 11 2) (22 52 1) (21 25 1) (20 38 1) (19 41 1) (18 8 2) (17 51 1) (16 49 1) (15 48 1) (14 29 1) (13 1 1) (12 23 1) (11 28 1) (10 26 1) (9 17 2) (8 21 1) (7 45 2) (6 46 1) (5 21 1) (4 32 1) (2 16 2) (1 26 1) (1 3 1)) ((62 48 1) (61 9 1) (60 59 1) (60 3 1) (58 15 1) (58 60 1) (57 19 1) (56 57 1) (55 62 1) (54 36 1) (53 56 1) (52 34 1) (51 56 1) (28 50 :AROMATIC) (49 21 1) (48 43 1) (47 11 :AROMATIC) (40 47 :AROMATIC) (46 52 2) (45 58 1) (44 36 2) (43 22 1) (42 39 1) (41 27 1) (50 40 :AROMATIC) (39 61 1) (38 27 1) (37 49 1) (36 59 1) (35 22 2) (34 49 1) (33 52 1) (32 1 1) (31 6 :AROMATIC) (30 60 1) (29 18 1) (27 16 1) (26 3 1) (40 25 :AROMATIC) (25 13 :AROMATIC) (24 56 1) (23 27 1) (22 42 1) (21 45 1) (20 9 2) (19 55 1) (18 53 1) (17 52 1) (16 33 1) (15 1 1) (14 25 1) (13 31 :AROMATIC) (12 58 1) (11 28 :AROMATIC) (10 19 2) (9 23 1) (8 3 1) (7 49 2) (6 50 :AROMATIC) (5 23 1) (4 36 1) (2 18 2) (1 28 1) (1 3 1))
STRUCTURE-ATOMS (C O C O O N O C O C N N O C O C C O O C C C C O C N O C O O O P O C C C C C N O C O N C P C O P C O S C C C O C N C) (C O C O O N O H C O C H N N O C O C C O O C C C C O C N O H C H O O O P O C C C C C N O C O N C P C O P C O S C C C O C N C)
3-HYDROXY-ISOBUTYRYL-COA 3-hydroxy-isobutyryl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (24); Annot. on value COA-GROUP, REPLACES-ATOM: (25);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 42 12 24 38 47))
ATOM-CHARGES ((52 -1) (33 -1) (7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41874 12609) (10274 11831) (38761 18369) (-9340 33313) (28798 -779) (4359 42030) (33935 47011) (4359 33624) (-47011 8406) (46856 -8562) (25529 38605) (21482 -12142) (-34247 16812) (33935 8250) (-40629 -3736) (-24751 33313) (18369 3425) (-33313 28954) (38761 23350) (-5137 -4981) (10274 -4981) (10741 28798) (28020 -16189) (-2957 28331) (-40629 4670) (41874 -1090) (10741 20392) (33935 38605) (-14788 3425) (33935 29265) (-22260 8406) (2024 3425) (-5137 11831) (-47011 29577) (-28331 -3736) (34714 -12453) (-16656 28798) (-33313 20548) (16968 33001) (21482 -4670) (-40940 33624) (41407 -15411) (10274 3425) (34714 -4981) (16968 41407) (-5137 3425) (26152 3425) (-28331 13076) (-28331 4670) (-34247 8406) (26152 12609) (42341 38605) (29265 18369) (28020 -24595)) ((89073 26821) (21854 25166) (82450 39073) (-19868 70861) (61258 -1656) (9272 89404) (72185 100000) (9272 71523) (-100000 17881) (99669 -18212) (54305 82119) (45695 -25828) (-72848 35762) (72185 17550) (-86424 -7947) (-52649 70861) (39073 7285) (-70861 61589) (82450 49669) (-10927 -10596) (21854 -10596) (22848 61258) (62252 28477) (59603 -34437) (-6291 60265) (-86424 9934) (89073 -2318) (22848 43377) (72185 82119) (-31457 7285) (72185 62252) (-47351 17881) (4305 7285) (-10927 25166) (-100000 62914) (89073 37417) (-60265 -7947) (73841 -26490) (-35430 61258) (-70861 43709) (36093 70199) (45695 -9934) (-87086 71523) (88079 -32781) (82450 28477) (21854 7285) (73841 -10596) (36093 88079) (-10927 7285) (55629 7285) (-60265 27815) (-60265 9934) (-72848 17881) (55629 26821) (90066 82119) (62252 39073) (59603 -52318) (55629 37417))
STRUCTURE-BONDS ((54 23 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 49 1) (49 31 1) (48 49 1) (47 51 1) (46 32 1) (45 39 1) (26 44 1) (43 17 1) (42 10 2) (36 42 1) (41 34 1) (40 5 2) (39 22 1) (38 18 2) (37 16 1) (44 36 2) (35 49 1) (34 9 1) (33 46 1) (32 43 1) (31 29 1) (29 46 1) (28 30 1) (27 22 1) (25 50 1) (24 4 1) (36 23 1) (23 12 2) (22 8 1) (21 43 2) (20 46 2) (19 3 1) (18 41 1) (17 47 1) (16 18 1) (15 25 2) (14 1 1) (13 50 1) (12 40 1) (11 28 2) (10 26 1) (9 25 1) (8 24 1) (7 28 1) (6 8 2) (5 44 1) (4 37 1) (2 43 1) (1 26 1) (1 3 1)) ((58 54 1) (57 24 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 52 1) (52 32 1) (51 52 1) (50 54 1) (49 33 1) (48 41 1) (27 47 :AROMATIC) (46 17 1) (45 3 1) (44 10 :AROMATIC) (38 44 :AROMATIC) (43 35 1) (42 5 :AROMATIC) (41 22 1) (40 18 2) (39 16 1) (47 38 :AROMATIC) (37 52 1) (36 1 1) (35 9 1) (34 49 1) (33 46 1) (32 30 1) (30 49 1) (29 31 1) (28 22 1) (26 53 1) (25 4 1) (38 24 :AROMATIC) (24 12 :AROMATIC) (23 56 1) (22 8 1) (21 46 2) (20 49 2) (19 3 1) (18 43 1) (17 50 1) (16 18 1) (15 26 2) (14 1 1) (13 53 1) (12 42 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 26 1) (8 25 1) (7 29 1) (6 8 2) (5 47 :AROMATIC) (4 39 1) (2 46 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N O O C N C O N O O O N O C O O O C C S C N C P O O C O O C C C C O C C C N P C O P C C C C C O C N) (C O C C N O O C N C O N O O O N O C O O O C H C S C N C P O O C O O C H C C C O C C C N H P C O P C C C C C O C N H)
3-HYDROXY-PROPIONYL-COA 3-hydroxypropionyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (1);Annot. on value COA-GROUP, CONNECTED-TO: (2); Annot. on value COA-GROUP, REPLACES-ATOM: (42);Annot. on value COA-GROUP, CONNECTED-TO: (49);
AROMATIC-RINGS NIL ((5 8 7 10 6) (2 3 6 5 4 1))
ATOM-CHARGES ((25 -1) (16 -1) (10 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((9976 7585) (10685 7169) (11392 7577) (12096 7166) (12800 7569) (10681 6350) (4722 12358) (1518 10462) (4971 13807) (2878 8968) (5503 12093) (6274 13388) (1834 11613) (6572 11294) (4976 7165) (2354 14659) (2630 10108) (3652 13157) (2832 7575) (6177 12569) (2251 10841) (7032 13714) (4048 11882) (4004 14653) (3182 15481) (2117 7986) (5747 11305) (3176 13831) (2599 12132) (2184 9414) (3387 12376) (3179 14656) (1738 8719) (6838 12075) (7693 13220) (1490 9859) (2984 11219) (8257 11907) (7596 12401) (4477 13146) (4261 7577) (3547 7163) (4260 8402) (3548 6338) (2420 6860) (3243 8290) (5690 7579) (6405 7168) (7119 7581) (7834 7170) (8548 7583) (9263 7172) (7117 8406)) ((27833 17416) (27833 26457) (35579 31041) (35579 12958) (43407 17416) (43407 26457) (59075 17416) (51261 12893) (35558 3999) (59059 26457) (47955 36669) (20071 45019) (55365 42029) (52636 50408) (43522 50408) (40683 41877) (32285 39253) (5771 45197) (5866 36157) (-3187 45026) (5761 64114) (15161 82168) (5855 82364) (-3144 82193) (5678 92947) (22880 77724) (30625 82181) (38370 77722) (30503 90141) (30425 72929) (46116 82179) (38369 68764) (46117 91138) (53860 77720) (61606 82177) (69351 77718) (77097 82175) (84841 77716) (77098 91134) (92587 82173) (100332 77715) (108077 82172) (57926 57638) (38928 56825) (30113 48268) (29407 56774) (20659 57000) (29350 65774) (115750 77667) (123417 82083) (131042 77625) (138667 82000) (115708 68792))
STRUCTURE-BONDS ((2 6 2) (4 5 1) (3 4 1) (2 3 1) (1 2 1) (52 1 1) (7 11 1 :UP) (7 40 1) (8 21 1) (40 9 1 :DOWN) (10 30 1) (11 27 1) (22 12 2) (13 29 1) (14 34 1) (15 41 1) (16 32 1) (17 21 1) (18 40 1) (19 26 1) (12 20 1) (20 11 1) (21 13 1) (35 22 1) (23 7 1) (24 32 2) (25 32 1) (26 33 1) (27 14 2) (28 32 1) (18 28 1 :DOWN) (31 29 1 :UP) (30 17 1) (31 23 1) (31 18 1) (33 30 1) (34 20 2) (39 35 2) (36 30 2) (37 21 2) (38 39 1) (34 39 1) (41 42 1) (42 19 1) (43 41 2) (42 44 1 :UP) (19 45 1) (19 46 1) (15 47 1) (47 48 1) (48 49 1) (49 50 1) (50 51 1) (51 52 1) (49 53 2)) ((49 53 2) (6 3 :AROMATIC) (51 52 1) (3 2 :AROMATIC) (50 51 1) (2 1 :AROMATIC) (49 50 1) (1 4 :AROMATIC) (42 49 1) (44 46 1) (46 48 2) (46 47 1) (45 46 1) (15 44 1 :DOWN) (14 43 1 :DOWN) (41 42 1) (40 41 1) (38 40 1) (37 39 2) (37 38 1) (36 37 1) (35 36 1) (34 35 1) (31 34 1) (31 33 2) (28 32 1) (28 31 1) (27 30 1) (27 29 1) (27 28 1) (26 27 1) (23 21 1) (22 26 1) (23 25 1) (23 24 2) (22 23 1) (18 21 1) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 :AROMATIC) (8 5 :AROMATIC) (7 8 :AROMATIC) (10 7 :AROMATIC) (5 6 :AROMATIC) (4 5 :AROMATIC))
STRUCTURE-ATOMS (S C C C O O C O O O N N O N N O O C C C P C O O O C C O C P C P O C N O O N C C C C O O C C C C C N C C O) (N C N C C C C N N N O O C C C C C P O O O O P O O C C C C C C O O N C C C N O C C S O O O P O O C C C O O)
3-METHYL-CROTONYL-COA 3-methylcrotonyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (47);Annot. on value COA-GROUP, REPLACES-ATOM: (34); Annot. on value COA-GROUP, CONNECTED-TO: (50);Annot. on value COA-GROUP, REPLACES-ATOM: (35);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 42 12 24 38 47))
ATOM-CHARGES ((52 -1) (33 -1) (24 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((41391 -12463) (-46469 -8309) (38314 -18157) (-16464 -28466) (28466 770) (-40160 3693) (33852 -46469) (-40160 -4616) (38314 -23081) (46315 8463) (25543 -38160) (21234 12002) (-46469 -29235) (33544 -8155) (16772 -32621) (-24465 -32928) (18157 -3385) (-33236 -28620) (-33236 -20311) (-5078 4924) (10155 4924) (10617 -28466) (27697 16003) (10155 -11694) (-28005 -4616) (41391 1077) (16772 -40929) (33852 -38160) (-14618 -3385) (33852 -28928) (-22004 -8309) (2000 -3385) (-5078 -11694) (-2923 -28005) (-28005 3693) (34313 12310) (-9232 -32928) (4309 -41545) (-33852 -16618) (21234 4616) (-40468 -33236) (40929 15233) (10155 -3385) (34313 4924) (23696 -28005) (-5078 -3385) (4309 -33236) (-28005 -12925) (-33852 -8309) (25850 -3385) (25850 -12463) (42160 -38160) (28928 -18157) (27697 24312)) ((89073 -26821) (-100000 -17881) (82450 -39073) (-35430 -61258) (61258 1656) (-86424 7947) (72848 -100000) (-86424 -9934) (82450 -49669) (99669 18212) (54967 -82119) (45695 25828) (-100000 -62914) (72185 -17550) (36093 -70199) (-52649 -70861) (39073 -7285) (-71523 -61589) (-71523 -43709) (-10927 10596) (21854 10596) (22848 -61258) (89073 -37417) (59603 34437) (21854 -25166) (-60265 -9934) (89073 2318) (36093 -88079) (72848 -82119) (-31457 -7285) (72848 -62252) (-47351 -17881) (4305 -7285) (-10927 -25166) (-6291 -60265) (55629 -37417) (-60265 7947) (73841 26490) (-19868 -70861) (9272 -89404) (-72848 -35762) (45695 9934) (-87086 -71523) (88079 32781) (62252 -28477) (21854 -7285) (73841 10596) (50993 -60265) (-10927 -7285) (9272 -71523) (-60265 -27815) (-72848 -17881) (55629 -7285) (55629 -26821) (90728 -82119) (62252 -39073) (59603 52318) (82450 -28477))
STRUCTURE-BONDS ((54 23 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 51 1) (49 25 1) (48 25 1) (47 34 1) (46 32 1) (45 15 1) (26 44 1) (43 17 1) (42 10 2) (41 13 1) (40 5 2) (39 49 1) (38 47 2) (37 4 1) (44 36 2) (36 42 1) (35 25 1) (34 37 1) (33 46 1) (32 43 1) (31 29 1) (29 46 1) (28 30 1) (27 15 1) (25 31 1) (24 43 1) (36 23 1) (22 47 1) (21 43 2) (20 46 2) (19 18 2) (18 41 1) (17 50 1) (16 18 1) (15 22 2) (14 1 1) (13 2 1) (12 40 1) (23 12 2) (11 28 2) (10 26 1) (9 3 1) (8 49 1) (7 28 1) (6 8 2) (5 44 1) (4 16 1) (2 8 1) (1 26 1) (1 3 1)) ((58 3 1) (57 24 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 54 1) (52 26 1) (51 26 1) (50 35 1) (49 33 1) (48 15 1) (27 47 :AROMATIC) (46 17 1) (45 56 1) (44 10 :AROMATIC) (43 13 1) (42 5 :AROMATIC) (41 52 1) (40 50 2) (39 4 1) (47 38 :AROMATIC) (38 44 :AROMATIC) (37 26 1) (36 54 1) (35 39 1) (34 49 1) (33 46 1) (32 30 1) (30 49 1) (29 31 1) (28 15 1) (26 32 1) (25 46 1) (38 24 :AROMATIC) (23 1 1) (22 50 1) (21 46 2) (20 49 2) (19 18 2) (18 43 1) (17 53 1) (16 18 1) (15 22 2) (14 1 1) (13 2 1) (12 42 :AROMATIC) (24 12 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 3 1) (8 52 1) (7 29 1) (6 8 2) (5 47 :AROMATIC) (4 16 1) (2 8 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C N C C N O O C O C O N C O C N O C O O O C C O C N C P O O C O O S C C C O O C C N P C C P C C C C C O C N) (C N C C N O O C O C O N C O C N O C O O O C H C O C N C P O O C O O S H C C C O O C C N H P C C P C C C C C O C N H)
ACETYL-COA acetyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (50);Annot. on value COA-GROUP, CONNECTED-TO: (18); Annot. on value COA-GROUP, REPLACES-ATOM: (54);Annot. on value COA-GROUP, CONNECTED-TO: (19);
AROMATIC-RINGS NIL ((9 42 36 45 25) (5 48 10 22 36 45))
ATOM-CHARGES ((51 -1) (25 -1) (7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((39776 -11786) (9870 -11344) (36830 -17384) (27401 884) (-28433 -19151) (-38598 -4272) (-4862 -11344) (44491 8250) (20478 11638) (-26812 3978) (32116 -7661) (7661 -39482) (-44638 -27401) (9870 5156) (-13995 -3094) (-44638 -7808) (-21214 -7808) (7661 -31232) (-28433 -27401) (27843 -27696) (26518 15468) (-19888 -32410) (-26812 -4272) (39776 1178) (36093 -36388) (-4862 5156) (19593 -36388) (-35210 -32705) (1915 -3094) (26518 23718) (-32558 -16058) (-12522 -26076) (32852 11933) (36830 -22393) (-26812 -12522) (17384 -3094) (-38598 3978) (39335 14732) (27843 -36388) (9870 -3094) (32852 4862) (-5745 -31821) (-4862 -3094) (20478 4567) (13701 -25634) (-32558 -7808) (24897 -3094) (24897 -11786) (27843 -17384) (1178 -25634) (27843 -44638)) ((89109 -26403) (22112 -25413) (82508 -38944) (55776 -37624) (61386 1980) (-63696 -42904) (-86469 -9571) (-10891 -25413) (99670 18482) (45875 26073) (-60066 8911) (71947 -17162) (17162 -88449) (-100000 -61386) (22112 11551) (-31353 -6931) (-100000 -17492) (-47525 -17492) (17162 -69967) (-63696 -61386) (62376 -62046) (59406 34653) (-44554 -72607) (-60066 -9571) (89109 2640) (82508 -27723) (80858 -81518) (-10891 11551) (43894 -81518) (-78878 -73267) (4290 -6931) (59406 53135) (-72937 -35974) (62376 -27723) (-28053 -58416) (73597 26733) (89109 -37624) (82508 -50165) (-60066 -28053) (38944 -6931) (-86469 8911) (88119 33003) (62376 -81518) (22112 -6931) (73597 10891) (-12871 -71287) (-10891 -6931) (45875 10231) (30693 -57426) (-72937 -17492) (55776 -6931) (55776 -26403) (62376 -38944) (2640 -57426) (62376 -100000))
STRUCTURE-BONDS ((51 39 1) (50 42 1) (49 20 1) (49 3 1) (48 11 1) (48 49 1) (47 48 1) (46 23 1) (45 18 1) (44 4 2) (43 29 1) (42 32 1) (24 41 1) (40 36 1) (39 20 1) (38 8 2) (33 38 1) (37 6 2) (36 47 1) (35 23 1) (34 3 1) (41 33 2) (32 22 1) (31 46 1) (30 21 1) (29 40 1) (28 13 1) (27 39 2) (26 43 2) (25 39 1) (23 17 1) (22 19 1) (33 21 1) (21 9 2) (19 28 1) (18 50 1) (17 15 1) (16 6 1) (15 43 1) (14 40 2) (13 16 1) (12 18 2) (11 1 1) (10 23 1) (9 44 1) (8 24 1) (7 43 1) (6 46 1) (5 19 2) (4 41 1) (2 40 1) (1 24 1) (1 3 1)) ((55 43 1) (54 46 1) (53 21 1) (53 3 1) (52 12 1) (52 53 1) (51 52 1) (50 24 1) (49 19 1) (48 5 :AROMATIC) (47 31 1) (46 35 1) (25 45 :AROMATIC) (44 40 1) (43 21 1) (42 9 :AROMATIC) (36 42 :AROMATIC) (41 7 2) (40 51 1) (39 24 1) (38 3 1) (37 1 1) (45 36 :AROMATIC) (35 23 1) (34 53 1) (33 50 1) (32 22 1) (31 44 1) (30 14 1) (29 43 2) (28 47 2) (27 43 1) (26 3 1) (24 18 1) (23 20 1) (36 22 :AROMATIC) (22 10 :AROMATIC) (20 30 1) (19 54 1) (18 16 1) (17 7 1) (16 47 1) (15 44 2) (14 17 1) (13 19 2) (12 1 1) (11 24 1) (10 48 :AROMATIC) (9 25 :AROMATIC) (8 47 1) (7 50 1) (6 20 2) (5 45 :AROMATIC) (4 52 1) (2 44 1) (1 25 1) (1 3 1))
STRUCTURE-ATOMS (C O C N O C O C N C O O C O O N C C C O C N C N O O O C O N O C C O C O O N P P C C P C C C C C C S O) (C O C H N O C O C N C O O C O O N C C C O C N C N H O O O C O N O H C C H O C O O N P P C C P C C C C C C S O)
ACRYLYL-COA acrylyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (37);Annot. on value COA-GROUP, REPLACES-ATOM: (32); Annot. on value COA-GROUP, CONNECTED-TO: (41);Annot. on value COA-GROUP, REPLACES-ATOM: (34);
AROMATIC-RINGS NIL ((10 43 37 46 26) (5 49 11 23 37 46))
ATOM-CHARGES ((31 -1) (28 -1) (6 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((39778 -9871) (9871 -9429) (36831 -15469) (27402 2652) (-38599 5893) (40661 -36389) (-38599 -2357) (-44639 -5893) (44492 10165) (20478 13554) (-44639 -25487) (32117 -5746) (-28433 -17237) (-19889 -30496) (-13996 -1178) (17384 -1178) (36831 -20478) (-21215 -5893) (9871 7072) (-28433 -25487) (26518 17384) (26518 25635) (-26813 -2357) (39778 3094) (-5746 -30054) (24161 -36389) (-4862 7072) (32411 -44639) (-35211 -30791) (1915 -1178) (-4862 -9429) (1178 -23719) (-26813 -10607) (32853 13848) (7661 -37567) (-32559 -14143) (7661 -29318) (13701 -23719) (39336 16648) (32411 -27550) (9871 -1178) (32853 6777) (-12523 -24308) (-4862 -1178) (20478 6482) (-26813 5893) (-32559 -5893) (24898 -1178) (24898 -9871) (27844 -15469) (20626 -28433) (32411 -36389)) ((89109 -22112) (22112 -21122) (82508 -34653) (55776 -33333) (61386 5941) (-86469 13201) (91089 -81518) (-86469 -5281) (-100000 -13201) (99670 22772) (45875 30363) (-100000 -57096) (71947 -12871) (-63696 -38614) (-44554 -68317) (-31353 -2640) (38944 -2640) (82508 -45875) (-47525 -13201) (22112 15842) (-63696 -57096) (82508 -23432) (59406 38944) (59406 57426) (-60066 -5281) (89109 6931) (-12871 -67327) (54125 -81518) (-10891 15842) (72607 -100000) (-78878 -68977) (4290 -2640) (-10891 -21122) (2640 -53135) (62376 -23432) (-60066 -23762) (73597 31023) (89109 -33333) (17162 -84158) (-72937 -31683) (17162 -65677) (30693 -53135) (88119 37294) (72607 -61716) (22112 -2640) (73597 15182) (-28053 -54455) (-10891 -2640) (45875 14521) (-60066 13201) (-72937 -13201) (55776 -2640) (55776 -22112) (62376 -34653) (46205 -63696) (72607 -81518))
STRUCTURE-BONDS ((52 40 1) (51 38 2) (50 40 1) (50 3 1) (49 12 1) (49 50 1) (48 49 1) (47 23 1) (46 23 1) (45 4 2) (44 30 1) (43 14 1) (24 42 1) (41 16 1) (39 9 2) (38 37 1) (37 32 1) (36 47 1) (35 37 2) (42 34 2) (34 39 1) (33 23 1) (32 25 1) (31 44 1) (30 41 1) (29 11 1) (28 52 1) (27 44 2) (26 52 2) (25 43 1) (23 18 1) (22 21 1) (34 21 1) (20 29 1) (19 41 2) (18 15 1) (17 3 1) (16 48 1) (15 44 1) (14 20 1) (13 20 2) (12 1 1) (11 8 1) (10 45 1) (21 10 2) (9 24 1) (8 7 1) (7 47 1) (6 52 1) (5 7 2) (4 42 1) (2 41 1) (1 24 1) (1 3 1)) ((56 44 1) (55 42 2) (54 44 1) (54 3 1) (53 13 1) (53 54 1) (52 53 1) (51 25 1) (50 25 1) (49 5 :AROMATIC) (48 32 1) (47 15 1) (26 46 :AROMATIC) (45 17 1) (43 10 :AROMATIC) (42 41 1) (41 34 1) (40 51 1) (39 41 2) (38 1 1) (46 37 :AROMATIC) (37 43 :AROMATIC) (36 25 1) (35 54 1) (34 27 1) (33 48 1) (32 45 1) (31 12 1) (30 56 1) (29 48 2) (28 56 2) (27 47 1) (25 19 1) (24 23 1) (37 23 :AROMATIC) (22 3 1) (21 31 1) (20 45 2) (19 16 1) (18 3 1) (17 52 1) (16 48 1) (15 21 1) (14 21 2) (13 1 1) (12 9 1) (11 49 :AROMATIC) (23 11 :AROMATIC) (10 26 :AROMATIC) (9 8 1) (8 51 1) (7 56 1) (6 8 2) (5 46 :AROMATIC) (4 53 1) (2 45 1) (1 26 1) (1 3 1))
STRUCTURE-ATOMS (C O C N O O C N C N C O O N O O O C O C C N C N C O O O C O O S C C O O C C N O P C C P C C C C C C C P) (C O C H N O O C N C N C O O N O O O C O C H C N C N C O O O C O O S H C C H O O C C N O P C C P C C C C C C C P)
BENZOYLCOA benzoyl-CoA SUPERATOMS NIL COA-GROUP
ATOM-CHARGES ((53 -1) (34 -1) (19 -1) (18 -1)) NIL
DISPLAY-COORDS-2D ((8045 1967) (57209 36650) (20023 53276) (27174 49164) (9118 30571) (41476 49164) (8045 -6436) (15197 -10726) (-51489 61500) (-22705 53276) (-8581 53276) (65611 19129) (34326 44695) (65433 53454) (-37007 53276) (25029 16091) (-1430 49164) (43443 29677) (35398 21990) (57209 53454) (34326 53276) (35577 38080) (11442 16269) (-8581 61500) (-51489 53276) (-65790 53276) (-65790 61500) (32895 13766) (-58639 48986) (18235 11263) (43979 19129) (22347 1967) (20023 61500) (57209 63109) (48449 53276) (27174 40762) (-15733 49164) (29677 -18772) (36828 1967) (26638 29855) (-58639 65790) (14123 23956) (-44158 40762) (22347 23956) (5722 53276) (35398 29677) (12872 49164) (22347 -6436) (36828 -6436) (29677 6078) (29677 -10726) (-44158 49164) (57209 10905) (34326 60606) (57209 19129) (-29855 49164)) ((8046 1967) (57214 36653) (20025 53280) (27176 49168) (9119 30574) (41480 49168) (8046 -6437) (15198 -10727) (-51493 61505) (-22707 53280) (-8582 53280) (65617 19131) (34329 44699) (65439 53459) (-37010 53280) (25031 16092) (-1430 49168) (43447 29680) (35401 21992) (57214 53459) (34329 53280) (35580 38083) (11443 16270) (-8582 61505) (-51493 53280) (-65796 53280) (-65796 61505) (32898 13767) (-58644 48990) (18237 11264) (43983 19131) (22349 1967) (20025 61505) (57214 63114) (48453 53280) (27176 40765) (-15734 49168) (29680 -18774) (36831 1967) (26640 29858) (-58644 65796) (14124 23958) (-44162 40765) (22349 23958) (5722 53280) (35401 29680) (12873 49168) (22349 -6437) (36831 -6437) (29680 6079) (29680 -10727) (-44162 49168) (57214 10906) (34329 60611) (57214 19131) (-29858 49168))
STRUCTURE-BONDS ((1 7 1) (3 47 1) (3 33 2) (4 36 1) (4 3 1) (6 21 1) (7 8 2) (8 48 1) (9 25 2) (10 56 1) (11 24 2) (11 37 1) (16 28 1) (16 44 1) (16 30 1) (17 11 1) (19 46 1) (20 2 1) (20 34 1) (20 14 2) (21 13 1) (21 54 1) (21 4 1) (23 1 1) (23 42 1) (25 52 1) (25 29 1) (26 27 1) (27 41 2) (28 31 1) (29 26 2) (30 23 1) (31 55 1) (32 1 1) (32 50 2) (35 6 1) (35 20 1) (37 10 1) (39 49 2) (40 46 1) (41 9 1) (42 5 1) (44 40 1) (44 42 1) (45 17 1) (46 22 2) (46 18 1) (47 45 1) (48 32 1) (49 51 1) (50 39 1) (51 38 1) (51 48 2) (52 15 1) (52 43 2) (55 2 1) (55 12 2) (55 53 1) (56 15 1)) ((1 7 :AROMATIC) (3 47 1) (3 33 2) (4 36 1) (4 3 1) (6 21 1) (7 8 :AROMATIC) (8 48 :AROMATIC) (9 25 2) (10 56 1) (11 24 2) (11 37 1) (16 28 1) (16 44 1) (16 30 1) (17 11 1) (19 46 1) (20 2 1) (20 34 1) (20 14 2) (21 13 1) (21 54 1) (21 4 1) (23 1 1) (23 42 1) (25 52 1) (25 29 1) (26 27 1) (27 41 2) (28 31 1) (29 26 2) (30 23 1) (31 55 1) (32 1 :AROMATIC) (32 50 :AROMATIC) (35 6 1) (35 20 1) (37 10 1) (39 49 :AROMATIC) (40 46 1) (41 9 1) (42 5 1) (44 40 1) (44 42 1) (45 17 1) (46 22 2) (46 18 1) (47 45 1) (48 32 :AROMATIC) (49 51 :AROMATIC) (50 39 :AROMATIC) (51 38 1) (51 48 :AROMATIC) (52 15 1) (52 43 2) (55 2 1) (55 12 2) (55 53 1) (56 15 1))
CAFFEOYL-COA caffeoyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (16);Annot. on value COA-GROUP, REPLACES-ATOM: (11); Annot. on value COA-GROUP, CONNECTED-TO: (18);Annot. on value COA-GROUP, REPLACES-ATOM: (12);
AROMATIC-RINGS NIL ((59 33 44 57 5 37) (40 2 28 54 7 23) (40 23 21 17 49))
ATOM-CHARGES ((53 -1) (47 -1) (45 -1) (27 -1)) NIL
DISPLAY-COORDS-2D ((2245 -15713) (54436 -49011) (-19642 -19455) (55184 -30304) (-36478 -17958) (11972 -44896) (53688 -64163) (21325 -44896) (-6547 -28247) (55184 -23944) (23758 -20577) (22074 -6173) (-1310 -52004) (-72394 -5238) (72208 -56681) (10101 -13843) (-6547 -19829) (-13469 -52004) (66969 -63415) (-13656 -15526) (60422 -60609) (-17584 -12907) (-4302 -4863) (55184 -15713) (4490 -40219) (47515 -52752) (55184 -7483) (46953 -15713) (36665 -53127) (52004 -44896) (-50507 6734) (53688 -72394) (-7108 -31988) (-28995 -5238) (16462 -25067) (21325 -53127) (60422 -53127) (-57429 17210) (-7108 -40219) (-13469 -43773) (-57990 -5238) (-1310 -43773) (36665 -44896) (67157 -36291) (63415 -15713) (67157 -49385) (36665 -36852) (64351 -25441) (-19642 -40219) (59674 -40406) (47515 -60235) (9914 -20016) (21325 -36852) (-50507 -17958) (-1310 -35729) (-36478 6734) (28434 -44896) (44147 -44896) (64351 -30304) (52004 -36291)) ((3101 -21705) (75194 -67700) (-27132 -26873) (76227 -41860) (-50388 -24806) (16537 -62016) (74160 -88630) (88889 -48837) (29457 -62016) (-9044 -39018) (76227 -33075) (32817 -28424) (30491 -8527) (-1809 -71835) (92765 -43152) (-100000 -7235) (99742 -78295) (13953 -19121) (-9044 -27390) (-18605 -71835) (92506 -87597) (-18863 -21447) (83463 -83721) (-24289 -17829) (-5943 -6718) (76227 -21705) (6202 -55556) (65633 -72868) (76227 -10336) (64858 -21705) (50646 -73385) (71835 -62016) (-69767 9302) (74160 -100000) (-9819 -44186) (71835 -43152) (-40052 -7235) (22739 -34625) (29457 -73385) (83463 -73385) (-79328 23773) (-9819 -55556) (-18605 -60465) (-80103 -7235) (-1809 -60465) (50646 -62016) (92765 -50129) (87597 -21705) (92765 -68217) (50646 -50904) (88889 -35142) (-27132 -55556) (82429 -55814) (65633 -83204) (13695 -27649) (29457 -50904) (-69767 -24806) (-1809 -49354) (-50388 9302) (39276 -62016) (60982 -62016) (76227 -48837) (88889 -41860) (71835 -50129))
STRUCTURE-BONDS ((60 50 1) (60 4 1) (58 30 1) (57 43 1) (56 34 1) (55 42 1) (54 41 2) (53 8 1) (52 1 1) (51 7 2) (50 44 1) (49 40 1) (48 59 1) (47 43 1) (46 15 1) (45 24 1) (44 46 1) (44 59 1) (43 58 1) (42 25 1) (41 31 1) (40 39 1) (39 42 1) (38 31 1) (37 2 1) (37 46 1) (36 8 2) (35 52 1) (34 5 2) (34 22 1) (33 39 1) (32 7 1) (31 56 2) (30 60 1) (29 43 2) (28 24 2) (27 24 1) (26 51 1) (25 6 1) (23 16 1) (22 23 2) (21 37 2) (20 3 1) (19 21 1) (18 40 2) (17 20 1) (16 11 1) (15 19 2) (14 41 1) (13 42 1) (12 16 2) (11 35 1) (10 24 1) (10 4 1) (9 17 2) (8 57 1) (7 21 1) (6 8 1) (5 54 1) (4 59 1) (3 49 1) (2 26 2) (1 17 1)) ((64 53 1) (64 4 1) (62 4 1) (61 32 1) (60 46 1) (59 37 :AROMATIC) (58 45 1) (57 44 :AROMATIC) (56 9 1) (55 1 1) (54 7 :AROMATIC) (53 47 1) (52 43 1) (51 63 1) (50 46 1) (49 17 :AROMATIC) (48 26 1) (47 49 1) (47 63 1) (46 61 1) (45 27 1) (44 33 :AROMATIC) (43 42 1) (42 45 1) (41 33 1) (40 2 :AROMATIC) (40 49 :AROMATIC) (39 9 2) (38 55 1) (37 5 :AROMATIC) (37 24 1) (36 64 1) (35 42 1) (34 7 1) (33 59 :AROMATIC) (32 64 1) (31 46 2) (30 26 2) (29 26 1) (28 54 :AROMATIC) (27 6 1) (25 18 1) (24 25 2) (23 40 :AROMATIC) (22 3 1) (21 23 :AROMATIC) (20 43 2) (19 22 1) (18 12 1) (17 21 :AROMATIC) (16 44 1) (15 47 1) (14 45 1) (13 18 2) (12 38 1) (11 26 1) (11 4 1) (10 19 2) (9 60 1) (8 63 1) (7 23 :AROMATIC) (6 9 1) (5 57 :AROMATIC) (4 63 1) (3 52 1) (2 28 :AROMATIC) (1 19 1))
STRUCTURE-ATOMS (N N C C C O C P O O S O C O C C C O N C C C C P C C O O O C C N O C C O C O C C C C P C O N O O N O N C O C C C O O C C) (N N C C C O C H P O O S O C H O C C C O N C C C C P C C O O O C C N O H C C O C O C C C C P C O N O O N O N C O C C C O O H C C)
CROTONYL-COA crotonyl-CoA AROMATIC-RINGS NIL ((47 46 50 49 48) (42 43 44 45 46 47))
ATOM-CHARGES ((37 -1) (35 -1) (15 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((-5687 15035) (-31409 22754) (1135 19969) (-1363 27719) (-9783 27719) (-12402 19848) (-20127 17419) (-44571 22904) (-44512 13464) (-52867 22762) (-44628 40869) (-36031 57017) (-44617 57186) (-52912 57044) (-44537 65299) (-28915 52907) (-21771 57031) (-14626 52905) (-21768 65281) (-21853 47908) (-7481 57029) (-14627 44655) (-7480 65279) (-338 52903) (6808 57027) (13952 52901) (21097 57025) (28241 52899) (21099 65274) (35386 57022) (42530 52898) (49675 57021) (3494 34388) (-14609 34410) (-22150 25732) (-22789 33576) (-30853 33778) (-22852 41871) (56819 52895) (63963 57020) (56818 44646) (32306 17691) (39542 13474) (39542 5132) (32306 1008) (25162 5132) (25162 13474) (10723 13474) (10723 5132) (17942 936) (32283 -7242) (71108 52895) (78252 57020)) ((-51700 136690) (-285540 206860) (10320 181540) (-12390 252000) (-88940 252000) (-112750 180440) (-182980 158360) (-405200 208220) (-404670 122400) (-480620 206930) (-405720 371550) (-327560 518350) (-405620 519890) (-481030 518600) (-404890 593640) (-262870 480990) (-197920 518480) (-132970 480970) (-197900 593480) (-198670 435540) (-68010 518460) (-132980 405970) (-68000 593460) (-3070 480950) (61890 518440) (126840 480930) (191800 518420) (256740 480910) (191810 593420) (321700 518400) (386650 480900) (451600 518390) (31760 312630) (-132810 312830) (-201370 233930) (-207180 305240) (-280490 307080) (-207750 380660) (516550 480880) (581500 518380) (516540 405880) (293700 160830) (359480 122490) (359480 46660) (293700 9160) (228750 46660) (228750 122490) (97480 122490) (97480 46660) (163110 8510) (293490 -65840) (646450 480880) (711400 518380))
STRUCTURE-BONDS ((52 53 1) (40 52 2) (45 51 1) (47 48 1) (50 46 1) (49 50 2) (48 49 1) (46 47 2) (45 44 2) (44 43 1) (43 42 2) (42 47 1) (46 45 1) (39 41 2) (39 40 1) (32 39 1) (34 36 1) (36 38 2) (36 37 1) (35 36 1) (5 34 1 :DOWN) (4 33 1 :DOWN) (31 32 1) (30 31 1) (28 30 1) (27 29 2) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (21 24 1) (21 23 2) (18 22 1) (18 21 1) (17 20 1) (17 19 1) (17 18 1) (16 17 1) (13 11 1) (12 16 1) (13 15 1) (13 14 2) (12 13 1) (8 11 1) (8 10 2) (8 9 1) (2 8 1) (3 48 1 :UP) (7 2 1) (6 7 1 :UP) (3 4 1) (5 4 1) (1 3 1) (6 5 1) (6 1 1)) ((52 53 1) (40 52 2) (45 51 1) (47 48 :AROMATIC) (50 46 :AROMATIC) (49 50 :AROMATIC) (48 49 :AROMATIC) (46 47 :AROMATIC) (45 44 :AROMATIC) (44 43 :AROMATIC) (43 42 :AROMATIC) (42 47 :AROMATIC) (46 45 :AROMATIC) (39 41 2) (39 40 1) (32 39 1) (34 36 1) (36 38 2) (36 37 1) (35 36 1) (5 34 1 :DOWN) (4 33 1 :DOWN) (31 32 1) (30 31 1) (28 30 1) (27 29 2) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (21 24 1) (21 23 2) (18 22 1) (18 21 1) (17 20 1) (17 19 1) (17 18 1) (16 17 1) (13 11 1) (12 16 1) (13 15 1) (13 14 2) (12 13 1) (8 11 1) (8 10 2) (8 9 1) (2 8 1) (3 48 1 :UP) (7 2 1) (6 7 1 :UP) (3 4 1) (5 4 1) (1 3 1) (6 5 1) (6 1 1))
DEPHOSPHO-COA dephospho-CoA ATOM-CHARGES ((12 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((76017 -29556) (67326 -30074) (168341 -43072) (28580 -32650) (57159 -32650) (110508 -32535) (94165 -32484) (64303 -12024) (131712 -411) (143929 -843) (110551 -16035) (94033 -15986) (0 -24400) (171383 -21457) (145695 -30699) (7145 -20275) (14290 -24400) (42869 -24400) (35724 -20275) (126971 -24245) (78594 -20275) (172971 -29553) (163578 -18784) (151739 -36315) (21435 -20275) (50014 -20275) (118726 -24531) (85738 -24400) (137639 -20644) (102233 -24515) (28580 -24400) (57159 -24400) (166753 -34976) (158949 -32303) (157361 -24207) (64303 -20275) (133729 -8602) (142465 -8567) (131508 -16033) (143736 -16490) (149170 -23215) (71449 -24400) (110480 -24285) (93987 -24236)) ((76014 -29555) (67324 -30073) (168335 -43070) (28579 -32649) (57157 -32649) (110504 -32534) (94162 -32483) (64301 -12024) (131707 -411) (143924 -843) (110547 -16034) (94030 -15985) (0 -24399) (171377 -21456) (145690 -30698) (7145 -20274) (14289 -24399) (42867 -24399) (35723 -20274) (126966 -24244) (78591 -20274) (172965 -29552) (163572 -18783) (151733 -36314) (21434 -20274) (50012 -20274) (118722 -24530) (85735 -24399) (137634 -20643) (102229 -24514) (28579 -24399) (57157 -24399) (166747 -34975) (158943 -32302) (157355 -24206) (64301 -20274) (133724 -8602) (142460 -8567) (131503 -16032) (143731 -16489) (149165 -23214) (71446 -24399) (110476 -24284) (93984 -24235))
FERULOYL-COA feruloyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (14);Annot. on value COA-GROUP, CONNECTED-TO: (12); Annot. on value COA-GROUP, REPLACES-ATOM: (42);Annot. on value COA-GROUP, CONNECTED-TO: (43);
AROMATIC-RINGS NIL ((24 46 21 22 48 49) (32 20 31 47 50 51) (23 33 50 51 57))
ATOM-CHARGES ((33 -1) (24 -1) (18 -1) (16 -1)) NIL
DISPLAY-COORDS-2D ((-2705 -1188) (4440 2937) (4440 11187) (-2705 15312) (-9850 11187) (-9850 2937) (-2705 23559) (-16992 15312) (-24136 11187) (-2705 -9438) (-9850 -13563) (-9850 -21810) (-2705 -25935) (-16994 -25936) (-69542 21796) (-101579 2837) (-67049 36283) (-87977 -12108) (-61731 19142) (-54020 32093) (-98423 14342) (-51037 11152) (-67001 -30134) (-93218 44800) (-90464 -709) (-80236 29784) (-88441 -26040) (-54992 23901) (-94248 6622) (-46440 35348) (-76281 17036) (-76718 44745) (-84941 53023) (-95592 -21925) (-59286 11262) (-84996 36523) (-90769 19529) (-94920 -7652) (-82890 21974) (-84968 44773) (-99376 -14595) (-48383 18964) (-39831 30410) (-101863 -3195) (-86917 10406) (-34193 17281) (-40802 22219) (-71987 29674) (-74152 -26019) (-81291 -30155) (-74164 -17769) (-81279 -38405) (-92556 -33191) (-84327 -18889) (-59862 -25999) (-52712 -30113) (-45573 -25978) (-38422 -30092) (-31284 -25957) (-24133 -30072) (-45585 -17728)) ((246257 -38350) (42257 -32186) (59885 -33024) (45339 -130692) (170705 -1405) (118377 -38350) (74998 -7556) (95707 -41702) (0 -50381) (0 -22398) (228347 -59330) (63250 0) (87867 -66887) (81716 -55694) (81716 -27711) (13991 -64372) (13991 -8395) (180493 -25468) (191970 -17357) (33295 -95707) (198404 -40864) (208488 -50652) (78918 -102709) (215477 -23508) (139925 -24075) (97384 -22398) (150279 -14842) (108577 -14275) (38054 -60168) (39742 -14558) (33295 -109699) (45339 -88718) (70794 -114186) (129003 -15113) (86474 -13720) (237862 -27144) (27982 -50381) (27982 -22398) (52612 -74443) (67725 -41986) (13991 -36390) (160351 -24913) (170705 -15397) (118377 -24346) (74998 -21548) (202041 -27144) (45339 -116700) (221912 -47015) (225548 -33308) (57370 -109699) (57370 -95707) (63250 -13991) (73876 -66887) (52045 -60168) (65198 -55694) (66048 -78363) (70794 -91516) (51774 -21831) (81716 -41702) (13991 -50381) (13991 -22398))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (1 6 1) (4 7 1) (5 8 1) (8 9 1) (1 10 1) (10 11 2) (11 12 1) (12 13 2) (12 14 1) (60 14 1) (15 19 1 :UP) (15 48 1) (16 29 1) (48 17 1 :DOWN) (18 38 1) (19 35 1) (30 20 2) (21 37 1) (22 42 1) (23 49 1) (24 40 1) (25 29 1) (26 48 1) (27 34 1) (20 28 1) (28 19 1) (29 21 1) (43 30 1) (31 15 1) (32 40 2) (33 40 1) (34 41 1) (35 22 2) (36 40 1) (26 36 1 :DOWN) (39 37 1 :UP) (38 25 1) (39 31 1) (39 26 1) (41 38 1) (42 28 2) (47 43 2) (44 38 2) (45 29 2) (46 47 1) (42 47 1) (49 50 1) (50 27 1) (51 49 2) (50 52 1 :UP) (27 53 1) (27 54 1) (23 55 1) (55 56 1) (56 57 1) (57 58 1) (58 59 1) (59 60 1) (57 61 2)) ((56 57 1 :UP) (54 55 1) (53 56 1) (53 55 1) (52 58 1) (57 51 :AROMATIC) (51 50 :AROMATIC) (49 48 :AROMATIC) (50 47 :AROMATIC) (45 52 1) (42 43 1) (41 61 1) (41 60 1) (40 59 1) (55 40 1 :DOWN) (39 56 1) (39 54 1) (38 61 1) (37 60 1) (36 49 1) (35 45 1) (34 44 1) (50 33 :AROMATIC) (32 51 :AROMATIC) (47 31 :AROMATIC) (30 58 1) (30 38 1) (54 29 1 :UP) (29 37 1) (28 44 1) (27 42 1) (26 35 1) (26 28 1) (25 34 1) (25 27 1) (24 49 :AROMATIC) (46 24 :AROMATIC) (23 57 :AROMATIC) (33 23 :AROMATIC) (48 22 :AROMATIC) (21 46 :AROMATIC) (22 21 :AROMATIC) (20 32 :AROMATIC) (31 20 :AROMATIC) (19 46 1) (18 43 1) (18 19 2) (17 61 1) (16 60 1) (15 59 1) (14 59 1) (53 13 1 :DOWN) (12 52 1) (11 48 1) (10 61 2) (9 60 2) (8 59 2) (7 45 2) (6 44 2) (5 43 2) (4 47 1) (3 58 1) (2 58 1) (1 36 1))
STRUCTURE-ATOMS (C C C C C C O O C C C C O S C O O O N N O N N O O C C C P C O O O C C O C P C P O C N O O N C C C C O O C C C C C N C C O) (C C C N O O O O O O O O O O O O O C C C C C C C C C C C C C N N N N N O O O O O O S C C C C C C C C C C C C C C N C P P P)
GLUTARYL-COA glutaryl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (34); Annot. on value COA-GROUP, REPLACES-ATOM: (36);
AROMATIC-RINGS NIL ((10 45 39 48 27) (5 51 12 24 39 48))
ATOM-CHARGES ((54 -1) (49 -1) (40 -1) (32 -1) (25 -1)) NIL
DISPLAY-COORDS-2D ((38486 -15705) (-51775 -11563) (35379 -21745) (19674 -32100) (25197 -2243) (-45217 863) (42973 -33654) (-45217 -7766) (26751 -44526) (43491 5695) (42973 -43146) (17949 9319) (-51775 -32964) (30375 -11390) (-35897 -23816) (-28994 -36760) (-9147 2071) (-18984 -6558) (35379 -26923) (26751 -35897) (518 -37106) (-35897 -32446) (-13461 -36760) (24507 13289) (6558 -15187) (-32618 -7766) (38486 -1899) (7076 -32100) (6558 2071) (-26578 -11563) (-1899 -6558) (-9147 -15187) (34344 -43146) (-6903 -31755) (-20882 -32100) (-32618 -16396) (31237 9492) (13289 -36588) (518 -45734) (33654 -30893) (14669 -6558) (-45390 -37106) (38141 12598) (6558 -6558) (31237 2071) (-32618 863) (-9147 -6558) (17949 1726) (51602 -43146) (-41592 -19157) (-41592 -10527) (22609 -6558) (22609 -15705) (42973 -51775) (25887 -21745) (24507 21918)) ((74333 -30333) (-100000 -22333) (68333 -42000) (38000 -62000) (48667 -4333) (-87333 1667) (83000 -65000) (-87333 -15000) (51667 -86000) (84000 11000) (83000 -83333) (34667 18000) (-100000 -63667) (58667 -22000) (-69333 -46000) (-56000 -71000) (-17667 4000) (-36667 -12667) (68333 -52000) (51667 -69333) (1000 -71667) (-69333 -62667) (-26000 -71000) (47333 25667) (12667 -29333) (-63000 -15000) (74333 -3667) (13667 -62000) (43667 -40333) (12667 4000) (68333 -32000) (-51333 -22333) (-3667 -12667) (-17667 -29333) (66333 -83333) (-13333 -61333) (-40333 -62000) (-63000 -31667) (60333 18333) (25667 -70667) (1000 -88333) (65000 -59667) (28333 -12667) (-87667 -71667) (73667 24333) (74333 -40333) (12667 -12667) (60333 4000) (-63000 1667) (-17667 -12667) (34667 3333) (99667 -83333) (-80333 -37000) (-80333 -20333) (43667 -12667) (43667 -30333) (83000 -100000) (50000 -42000) (47333 42333) (50000 -32000))
STRUCTURE-BONDS ((56 24 1) (55 7 1) (55 3 1) (54 11 1) (53 14 1) (53 55 1) (52 53 1) (51 26 1) (50 51 1) (49 11 1) (48 5 2) (47 31 1) (46 26 1) (27 45 1) (44 41 1) (43 10 2) (37 43 1) (42 13 1) (41 52 1) (40 20 1) (39 21 2) (38 28 1) (45 37 2) (36 26 1) (35 16 1) (34 23 1) (33 11 2) (32 47 1) (31 44 1) (30 18 1) (29 44 2) (28 21 1) (26 30 1) (25 44 1) (37 24 1) (24 12 2) (23 35 1) (22 42 1) (21 34 1) (20 4 1) (19 3 1) (18 47 1) (17 47 2) (16 22 1) (15 22 2) (14 1 1) (13 2 1) (12 48 1) (11 7 1) (10 27 1) (9 20 2) (8 51 1) (6 8 2) (5 45 1) (4 38 1) (2 8 1) (1 27 1) (1 3 1)) ((60 58 1) (59 24 1) (58 7 1) (58 3 1) (57 11 1) (56 14 1) (56 58 1) (55 56 1) (54 26 1) (53 54 1) (52 11 1) (51 5 :AROMATIC) (50 33 1) (49 26 1) (27 48 :AROMATIC) (47 43 1) (46 1 1) (45 10 :AROMATIC) (39 45 :AROMATIC) (44 13 1) (43 55 1) (42 20 1) (41 21 2) (40 28 1) (48 39 :AROMATIC) (38 26 1) (37 16 1) (36 23 1) (35 11 2) (34 50 1) (33 47 1) (32 18 1) (31 3 1) (30 47 2) (29 56 1) (28 21 1) (26 32 1) (25 47 1) (39 24 :AROMATIC) (24 12 :AROMATIC) (23 37 1) (22 44 1) (21 36 1) (20 4 1) (19 3 1) (18 50 1) (17 50 2) (16 22 1) (15 22 2) (14 1 1) (13 2 1) (12 51 :AROMATIC) (11 7 1) (10 27 :AROMATIC) (9 20 2) (8 54 1) (6 8 2) (5 48 :AROMATIC) (4 40 1) (2 8 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C N C C N O O C O C P N C O O N O O O C C C C C O C N C O C O O O S C C C C O O O C N P C C P C O O C C C O C N) (C N C C N O O C O C P N C O O N O O O C C C C C O C N C H O H C O O O S C C C C O O O C N H P C C P C O O C C C O C N H)
ISOBUTYRYL-COA isobutyryl-CoA SUPERATOMS NIL COA-GROUP
AROMATIC-RINGS NIL ((5 8 7 10 6) (2 3 6 5 4 1))
ATOM-CHARGES ((46 -1) (44 -1) (25 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((4560 -84350) (4560 -930) (76020 41240) (76020 -125590) (148370 -84350) (148370 -930) (292770 -84350) (220570 -126310) (75790 -208090) (292590 -930) (190150 93060) (-70270 172080) (258370 142390) (233390 219890) (149190 219890) (123000 141180) (45750 116890) (-198690 171740) (-198100 88340) (-286220 172160) (-198800 346360) (-103190 515170) (-198230 514570) (-281170 515450) (-197870 613100) (-41200 471780) (30240 513010) (101680 471750) (29360 586360) (28500 427750) (173140 512990) (101670 389260) (173150 595490) (244570 471730) (316020 512970) (387460 471710) (458920 512950) (530350 471690) (458930 595450) (601800 512930) (673250 471680) (281960 286590) (106910 279020) (16810 200470) (19130 278460) (-62420 280020) (18500 361420) (744420 513320) (816100 472490) (887300 514160) (816580 389990) (886820 596650) (958990 473330)) ((4150 -76680) (4150 -850) (69110 37490) (69110 -114180) (134890 -76680) (134890 -850) (266160 -76680) (200520 -114830) (68900 -189180) (266000 -850) (172870 84600) (-63880 156440) (234890 129450) (212180 199910) (135630 199910) (111820 128350) (41590 106270) (-180630 156130) (-180100 80310) (-260210 156510) (-180730 314880) (-93810 468350) (-180210 467800) (-255620 468600) (-179890 557380) (-37460 428900) (27490 466390) (92440 428880) (26690 533070) (25910 388870) (157400 466370) (92430 353880) (157410 541370) (222340 428860) (287300 466350) (352250 428840) (417210 466330) (482150 428820) (417220 541330) (547110 466310) (612060 428810) (256330 260540) (97190 253660) (15280 182250) (17390 253150) (-56750 254570) (16820 328570) (676760 466670) (741930 429550) (806660 467430) (742370 354550) (806220 542420) (871830 430310))
STRUCTURE-BONDS ((50 53 1) (50 52 1) (49 51 2) (49 50 1) (48 49 1) (43 45 1) (45 47 2) (45 46 1) (44 45 1) (15 43 1 :DOWN) (14 42 1 :DOWN) (41 48 1) (40 41 1) (38 40 1) (37 39 2) (37 38 1) (36 37 1) (35 36 1) (34 35 1) (31 34 1) (31 33 2) (28 32 1) (28 31 1) (27 30 1) (27 29 1) (27 28 1) (26 27 1) (23 21 1) (22 26 1) (23 25 1) (23 24 2) (22 23 1) (18 21 1) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 1) (8 5 1) (7 8 2) (10 7 1) (5 6 1) (4 5 2) (6 3 2) (3 2 1) (2 1 2) (1 4 1)) ((50 53 1) (50 52 1) (49 51 2) (49 50 1) (48 49 1) (43 45 1) (45 47 2) (45 46 1) (44 45 1) (15 43 1 :DOWN) (14 42 1 :DOWN) (41 48 1) (40 41 1) (38 40 1) (37 39 2) (37 38 1) (36 37 1) (35 36 1) (34 35 1) (31 34 1) (31 33 2) (28 32 1) (28 31 1) (27 30 1) (27 29 1) (27 28 1) (26 27 1) (23 21 1) (22 26 1) (23 25 1) (23 24 2) (22 23 1) (18 21 1) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 :AROMATIC) (8 5 :AROMATIC) (7 8 :AROMATIC) (10 7 :AROMATIC) (5 6 :AROMATIC) (4 5 :AROMATIC) (6 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 4 :AROMATIC))
ISOVALERYL-COA isovaleryl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (54); Annot. on value COA-GROUP, REPLACES-ATOM: (57);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 50 12 24 38 47))
ATOM-CHARGES ((52 -1) (9 -1) (7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41391 -12463) (10155 -11694) (38314 -18157) (23696 -28005) (28466 770) (-33236 -20311) (33852 -46469) (-40160 -4616) (-5078 -11694) (46315 8463) (25543 -38160) (21234 12002) (-33852 -16618) (33544 -8155) (4309 -41545) (10617 -28466) (-14618 -3385) (4309 -33236) (-46469 -8309) (-22004 -8309) (10155 4924) (-33236 -28620) (27697 16003) (-24465 -32928) (-28005 -4616) (41391 1077) (-9232 -32928) (33852 -38160) (-5078 4924) (33852 -28928) (-40468 -33236) (2000 -3385) (27697 24312) (-46469 -29235) (16772 -32621) (34313 12310) (16772 -40929) (38314 -23081) (-28005 -12925) (18157 -3385) (-40160 3693) (40929 15233) (10155 -3385) (34313 4924) (-16464 -28466) (-5078 -3385) (21234 4616) (-28005 3693) (-33852 -8309) (25850 -3385) (25850 -12463) (42160 -38160) (28928 -18157) (-2923 -28005)) ((89073 -26821) (21854 -25166) (82450 -39073) (50993 -60265) (61258 1656) (-71523 -43709) (72848 -100000) (-86424 -9934) (-10927 -25166) (99669 18212) (54967 -82119) (45695 25828) (-72848 -35762) (72185 -17550) (9272 -89404) (22848 -61258) (-31457 -7285) (9272 -71523) (-100000 -17881) (-47351 -17881) (21854 10596) (-71523 -61589) (89073 -37417) (59603 34437) (-52649 -70861) (-60265 -9934) (89073 2318) (-19868 -70861) (72848 -82119) (-10927 10596) (72848 -62252) (-87086 -71523) (4305 -7285) (59603 52318) (-100000 -62914) (55629 -37417) (36093 -70199) (73841 26490) (36093 -88079) (82450 -49669) (-60265 -27815) (39073 -7285) (-86424 7947) (88079 32781) (62252 -28477) (21854 -7285) (73841 10596) (-35430 -61258) (-10927 -7285) (45695 9934) (-60265 7947) (-72848 -17881) (55629 -7285) (55629 -26821) (90728 -82119) (62252 -39073) (-6291 -60265) (82450 -28477))
STRUCTURE-BONDS ((54 27 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 51 1) (49 25 1) (48 25 1) (47 5 2) (46 32 1) (45 24 1) (26 44 1) (43 40 1) (42 10 2) (41 8 2) (40 50 1) (39 25 1) (38 3 1) (37 35 1) (44 36 2) (36 42 1) (35 16 1) (34 19 1) (33 23 1) (32 43 1) (31 34 1) (29 46 2) (28 30 1) (27 45 1) (25 20 1) (24 22 1) (36 23 1) (22 31 1) (21 43 2) (20 17 1) (19 8 1) (18 54 1) (17 46 1) (16 18 1) (15 18 2) (14 1 1) (13 49 1) (12 47 1) (23 12 2) (11 28 2) (10 26 1) (9 46 1) (8 49 1) (7 28 1) (6 22 2) (5 44 1) (4 35 1) (2 43 1) (1 26 1) (1 3 1)) ((58 3 1) (57 28 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 54 1) (52 26 1) (51 26 1) (50 5 :AROMATIC) (49 33 1) (48 25 1) (27 47 :AROMATIC) (46 42 1) (45 56 1) (44 10 :AROMATIC) (43 8 2) (42 53 1) (41 26 1) (40 3 1) (39 37 1) (47 38 :AROMATIC) (38 44 :AROMATIC) (37 16 1) (36 54 1) (35 19 1) (34 24 1) (33 46 1) (32 35 1) (30 49 2) (29 31 1) (28 48 1) (26 20 1) (25 22 1) (38 24 :AROMATIC) (23 1 1) (22 32 1) (21 46 2) (20 17 1) (19 8 1) (18 57 1) (17 49 1) (16 18 1) (15 18 2) (14 1 1) (13 52 1) (12 50 :AROMATIC) (24 12 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 49 1) (8 52 1) (7 29 1) (6 22 2) (5 47 :AROMATIC) (4 37 1) (2 46 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N O O C O C O N O O O C O C N C O C C N C N C P O O C O N C C C C O C O O N P C C P C C C C C O C S) (C O C C N O O C O C O N O O O C O C N C O C H C N C N C P O O C O N C H C C C O C O O N H P C C P C C C C C O C S H)
MALONYL-COA malonyl-CoA AROMATIC-RINGS NIL ((10 44 38 47 27) (5 18 12 24 38 47))
ATOM-CHARGES ((54 -1) (52 -1) (48 -1) (24 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((41419 -15243) (38339 -26021) (38339 -21094) (-16475 -31257) (28485 -2156) (-40495 -36030) (33874 -46500) (-40187 -7545) (-31565 -23250) (46346 5543) (25560 -38185) (21248 9084) (-2925 -30795) (33566 -10932) (-40187 770) (27715 21402) (-31565 -31565) (21248 1694) (16783 -43883) (-5081 2002) (-14628 -6313) (4311 -36030) (27715 13088) (10162 -14628) (-28023 -7545) (41419 -1848) (-28023 -15859) (33874 -38185) (18169 -6313) (33874 -29101) (10162 2002) (2002 -6313) (-46500 -11086) (-24482 -35722) (-35568 -19555) (34336 9393) (-9239 -35722) (4311 -44344) (-46500 -32026) (16783 -35568) (-22018 -11086) (40957 12318) (10162 -6313) (34336 2002) (-28023 770) (-5081 -6313) (25868 -6313) (23558 -30795) (10624 -31257) (-35568 -11240) (25868 -15243) (42189 -38185) (28947 -21094) (-5081 -14628)) ((89073 -32781) (82450 -55960) (82450 -45364) (-35430 -67219) (61258 -4636) (-87086 -77483) (72848 -100000) (-86424 -16225) (-67881 -50000) (99669 11921) (54967 -82119) (45695 19536) (-6291 -66225) (72185 -23510) (-86424 1656) (59603 46026) (-67881 -67881) (45695 3642) (36093 -94371) (-10927 4305) (-31457 -13576) (9272 -77483) (89073 -43377) (59603 28146) (21854 -31457) (-60265 -16225) (89073 -3974) (-60265 -34106) (72848 -82119) (39073 -13576) (72848 -62583) (21854 4305) (4305 -13576) (-100000 -23841) (-52649 -76821) (55629 -43377) (-76490 -42053) (73841 20199) (-19868 -76821) (9272 -95364) (-100000 -68874) (36093 -76490) (-47351 -23841) (88079 26490) (62252 -34768) (21854 -13576) (73841 4305) (-60265 1656) (-10927 -13576) (55629 -13576) (50662 -66225) (22848 -67219) (-76490 -24172) (55629 -32781) (90728 -82119) (62252 -45364) (-10927 -31457) (82450 -34768))
STRUCTURE-BONDS ((54 46 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 25 1) (49 22 1) (48 40 1) (47 51 1) (46 32 1) (45 25 1) (26 44 1) (43 29 1) (42 10 2) (36 42 1) (41 21 1) (40 49 1) (39 33 1) (38 22 2) (37 4 1) (44 36 2) (35 50 1) (34 17 1) (33 8 1) (32 43 1) (31 43 2) (29 47 1) (28 30 1) (27 25 1) (25 41 1) (24 43 1) (36 23 1) (23 12 2) (22 13 1) (21 46 1) (20 46 2) (19 40 2) (18 5 2) (17 6 1) (16 23 1) (15 8 2) (14 1 1) (13 37 1) (12 18 1) (11 28 2) (10 26 1) (9 17 2) (8 50 1) (7 28 1) (6 39 1) (5 44 1) (4 34 1) (2 3 1) (1 26 1) (1 3 1)) ((58 3 1) (57 49 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 26 1) (52 22 1) (51 42 1) (50 54 1) (49 33 1) (48 26 1) (27 47 :AROMATIC) (46 30 1) (45 56 1) (44 10 :AROMATIC) (38 44 :AROMATIC) (43 21 1) (42 52 1) (41 34 1) (40 22 2) (39 4 1) (47 38 :AROMATIC) (37 53 1) (36 54 1) (35 17 1) (34 8 1) (33 46 1) (32 46 2) (30 50 1) (29 31 1) (28 26 1) (26 43 1) (25 46 1) (38 24 :AROMATIC) (24 12 :AROMATIC) (23 1 1) (22 13 1) (21 49 1) (20 49 2) (19 42 2) (18 5 :AROMATIC) (17 6 1) (16 24 1) (15 8 2) (14 1 1) (13 39 1) (12 18 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 17 2) (8 53 1) (7 29 1) (6 41 1) (5 47 :AROMATIC) (4 35 1) (2 3 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N C O C O C O N S O O N C C O O O C C O C N C P O O O O N N O C C O C C C N P C C P C O C C C O C O) (C O C C N C O C O C O N S O O N C C O O O C H C O C N C P O O O O N N H O C C O C C C N H P C C P C O C C C O C O H)
METHACRYLYL-COA methylacrylyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (52); Annot. on value COA-GROUP, REPLACES-ATOM: (56);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 42 12 24 38 47))
ATOM-CHARGES ((33 -1) (28 -1) (11 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41098 -10543) (10082 -9930) (38043 -16348) (-16348 -26430) (28266 2445) (4277 -39418) (20473 -37891) (4277 -31168) (-46141 -6418) (45989 10082) (36973 -37891) (21086 13750) (-46141 -27195) (33305 -6266) (-39875 5500) (27500 25820) (18027 -1680) (-30555 -26739) (38043 -21239) (-5043 6570) (10082 6570) (10543 -26430) (27500 17570) (10543 -18180) (-39875 -2750) (41098 2902) (-9168 -30864) (28723 -46141) (-14516 -1680) (28723 -37891) (-21848 -6418) (1984 -1680) (-5043 -9930) (-24293 -30864) (-27805 -11000) (34070 13902) (-30555 -18489) (-35598 -14820) (21086 6266) (-40184 -31168) (40641 16961) (10082 -1680) (34070 6723) (17418 -31016) (-5043 -1680) (25668 -1680) (-27805 5500) (-27805 -2750) (-35598 -6570) (25668 -10543) (28723 -16348) (-2902 -25973) (28723 -28723)) ((8907 -2285) (2185 -2152) (8245 -3543) (-3543 -5728) (6126 530) (927 -8543) (4437 -8212) (927 -6755) (-10000 -1391) (9967 2185) (8013 -8212) (4570 2980) (-10000 -5894) (7218 -1358) (-8642 1192) (5960 5596) (3907 -364) (-6622 -5795) (8245 -4603) (-1093 1424) (2185 1424) (2285 -5728) (6225 -2483) (5960 3808) (2285 -3940) (-8642 -596) (8907 629) (-1987 -6689) (6225 -10000) (-3146 -364) (6225 -8212) (-4735 -1391) (430 -364) (-1093 -2152) (-5265 -6689) (8907 -3344) (-6026 -2384) (7384 3013) (5563 -3344) (-6622 -4007) (-7715 -3212) (4570 1358) (-8709 -6755) (8808 3676) (8245 -2483) (2185 -364) (7384 1457) (3775 -6722) (-1093 -364) (5563 -364) (-6026 1192) (-6026 -596) (-7715 -1424) (5563 -2285) (6225 -3543) (-629 -5629) (6225 -6225))
STRUCTURE-BONDS ((52 27 1) (51 53 1) (51 3 1) (50 14 1) (50 51 1) (49 48 1) (48 31 1) (47 48 1) (46 50 1) (45 32 1) (44 22 1) (26 43 1) (42 17 1) (41 10 2) (36 41 1) (40 13 1) (39 5 2) (38 49 1) (37 18 2) (43 36 2) (35 48 1) (34 18 1) (33 45 1) (32 42 1) (31 29 1) (30 53 1) (29 45 1) (28 30 1) (27 4 1) (25 49 1) (24 22 2) (36 23 1) (23 12 2) (22 8 1) (21 42 2) (20 45 2) (19 3 1) (18 40 1) (17 46 1) (16 23 1) (15 25 2) (14 1 1) (13 9 1) (12 39 1) (11 30 1) (10 26 1) (9 25 1) (8 52 1) (7 30 2) (6 8 2) (5 43 1) (4 34 1) (2 42 1) (1 26 1) (1 3 1)) ((56 28 1) (55 57 1) (55 3 1) (54 14 1) (54 55 1) (53 52 1) (52 32 1) (51 52 1) (50 54 1) (49 33 1) (48 22 1) (27 47 :AROMATIC) (46 17 1) (45 3 1) (44 10 :AROMATIC) (38 44 :AROMATIC) (43 13 1) (42 5 :AROMATIC) (41 53 1) (40 18 2) (39 54 1) (47 38 :AROMATIC) (37 52 1) (36 1 1) (35 18 1) (34 49 1) (33 46 1) (32 30 1) (31 57 1) (30 49 1) (29 31 1) (28 4 1) (26 53 1) (25 22 2) (38 24 :AROMATIC) (24 12 :AROMATIC) (23 55 1) (22 8 1) (21 46 2) (20 49 2) (19 3 1) (18 43 1) (17 50 1) (16 24 1) (15 26 2) (14 1 1) (13 9 1) (12 42 :AROMATIC) (11 31 1) (10 27 :AROMATIC) (9 26 1) (8 56 1) (7 31 2) (6 8 2) (5 47 :AROMATIC) (4 35 1) (2 46 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N O O C N C O N C O O N O C O O O C C C C N C O O P C O O N C C O O C C N P C C P C C C C C C S O) (C O C C N O O C N C O N C O O N O C O O O C H C C C N C O O P C O O N H C C H O O C C N H P C C P C C C C C C S O)
OLEOYL-COA oleoyl-CoA AROMATIC-RINGS NIL ((42 19 41 55 56 57) (20 43 56 57 63))
ATOM-CHARGES ((16 -1) (15 -1) (14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((201073 -62478) (29451 -4663) (29451 -20964) (12148 -75539) (71542 -20298) (106981 -1004) (43259 -20799) (51409 -19138) (0 -30948) (0 -14474) (36269 0) (48753 -44090) (59568 -27288) (51409 -35438) (8150 -39098) (8150 -6325) (143421 -62561) (136267 -58400) (4992 -55078) (34443 -62891) (193861 -58327) (150622 -58390) (136102 -50086) (186660 -62499) (157834 -62540) (128947 -45924) (179447 -58348) (165035 -58369) (128783 -37601) (172247 -62520) (121627 -33613) (121454 -25290) (114308 -21137) (85688 -12148) (57067 -12311) (93007 -8652) (114135 -12978) (64222 -8488) (24121 -28118) (22296 -8817) (4992 -63228) (12148 -50916) (26786 -66386) (78533 -7985) (50077 -7985) (16473 -30784) (16473 -14474) (27453 -41598) (43259 -27288) (8150 -22798) (99825 -13142) (71542 -12148) (106981 -9154) (43259 -12485) (12148 -67389) (19302 -63228) (19302 -55078) (36269 -8158) (40932 -41598) (30117 -33777) (38431 -33777) (34278 -46426) (34443 -55078) (29451 -12813) (51409 -27288) (8150 -30948) (8150 -14474)) ((338217 -105092) (49538 -7844) (49538 -35262) (20433 -127062) (120339 -34142) (179948 -1689) (72765 -34985) (86474 -32191) (0 -52056) (0 -24347) (61006 0) (82006 -74162) (100197 -45900) (86474 -59609) (13709 -65765) (13709 -10639) (241244 -105232) (229209 -98232) (8397 -92644) (57935 -105786) (326086 -98110) (253355 -98215) (228933 -84247) (313974 -105127) (265487 -105197) (216897 -77247) (301842 -98145) (277599 -98180) (216621 -63247) (289730 -105162) (204585 -56539) (204294 -42539) (192274 -35553) (144132 -20433) (95991 -20708) (156444 -14553) (191983 -21829) (108026 -14277) (40573 -47297) (37503 -14830) (8397 -106353) (20433 -85644) (45056 -111665) (132097 -13432) (84233 -13432) (27709 -51780) (27709 -24347) (46177 -69971) (72765 -45900) (13709 -38347) (167912 -22106) (120339 -20433) (179948 -15397) (72765 -21000) (20433 -113353) (32468 -106353) (32468 -92644) (61006 -13723) (68850 -69971) (50659 -56815) (64644 -56815) (57658 -78091) (57935 -92644) (49538 -21553) (86474 -45900) (13709 -52056) (13709 -24347))
STRUCTURE-BONDS ((62 63 1 :UP) (60 61 1) (59 62 1) (59 61 1) (58 64 1) (63 57 1) (57 56 2) (56 55 1) (54 58 1) (51 53 1) (50 67 1) (50 66 1) (49 65 1) (61 49 1 :DOWN) (48 62 1) (48 60 1) (47 67 1) (46 66 1) (45 54 1) (44 52 1) (56 43 1) (42 57 1) (55 41 2) (40 64 1) (40 47 1) (60 39 1 :UP) (39 46 1) (38 52 1) (37 53 1) (36 51 1) (35 45 1) (35 38 1) (34 44 1) (34 36 1) (33 37 1) (32 33 1) (31 32 1) (29 31 1) (28 30 1) (27 30 1) (26 29 1) (25 28 1) (24 27 1) (23 26 1) (22 25 1) (21 24 1) (20 63 1) (43 20 2) (19 42 2) (41 19 1) (18 23 1) (17 22 1) (17 18 2) (16 67 1) (15 66 1) (14 65 1) (13 65 1) (59 12 1 :DOWN) (11 58 1) (10 67 2) (9 66 2) (8 65 2) (7 54 2) (6 53 2) (5 52 2) (4 55 1) (3 64 1) (2 64 1) (1 21 1)) ((62 63 1 :UP) (60 61 1) (59 62 1) (59 61 1) (58 64 1) (63 57 :AROMATIC) (57 56 :AROMATIC) (56 55 :AROMATIC) (54 58 1) (51 53 1) (50 67 1) (50 66 1) (49 65 1) (61 49 1 :DOWN) (48 62 1) (48 60 1) (47 67 1) (46 66 1) (45 54 1) (44 52 1) (56 43 :AROMATIC) (42 57 :AROMATIC) (55 41 :AROMATIC) (40 64 1) (40 47 1) (60 39 1 :UP) (39 46 1) (38 52 1) (37 53 1) (36 51 1) (35 45 1) (35 38 1) (34 44 1) (34 36 1) (33 37 1) (32 33 1) (31 32 1) (29 31 1) (28 30 1) (27 30 1) (26 29 1) (25 28 1) (24 27 1) (23 26 1) (22 25 1) (21 24 1) (20 63 :AROMATIC) (43 20 :AROMATIC) (19 42 :AROMATIC) (41 19 :AROMATIC) (18 23 1) (17 22 1) (17 18 2) (16 67 1) (15 66 1) (14 65 1) (13 65 1) (59 12 1 :DOWN) (11 58 1) (10 67 2) (9 66 2) (8 65 2) (7 54 2) (6 53 2) (5 52 2) (4 55 1) (3 64 1) (2 64 1) (1 21 1))
PALMITYL-COA palmitoyl-CoA SUPERATOMS NIL COA-GROUP
AROMATIC-RINGS NIL ((5 8 7 10 6) (2 3 6 5 4 1))
ATOM-CHARGES ((47 -1) (45 -1) (25 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((5361 -3255) (5361 5086) (12506 9303) (12506 -7380) (19742 -3255) (19742 5086) (34181 -3255) (26961 -7451) (12483 -15629) (34163 5086) (23920 14485) (-1802 22204) (30741 19419) (28243 27169) (19823 27169) (17204 19298) (9479 16869) (-14964 22353) (-15089 14288) (-23260 22211) (-14975 39815) (-6560 56650) (-14918 56635) (-23716 56677) (-15066 66397) (784 52357) (7928 56480) (15073 52354) (8069 64777) (7617 47770) (22218 56478) (15072 44105) (22219 64728) (29361 52352) (36506 56476) (43650 52350) (50796 56474) (57939 52348) (50797 64723) (65084 56472) (72228 52347) (79374 56470) (33100 33838) (15595 33081) (6953 24677) (6817 33025) (-604 32952) (6755 41321) (86518 52344) (93663 56469) (86517 44095) (100807 52343) (100806 44094) (107950 39968) (107949 31718) (115093 27593) (115092 19344) (107947 15219) (107946 6969) (100802 2846) (93657 6971) (86512 2847) (79369 6973) (72223 2849) (65079 6974)) ((4874 -2959) (4874 4624) (11370 8458) (11370 -6709) (17948 -2959) (17948 4624) (31075 -2959) (24511 -6774) (11349 -14209) (31059 4624) (21746 13169) (-1638 20186) (27948 17654) (25677 24700) (18022 24700) (15641 17544) (8618 15336) (-13604 20322) (-13718 12990) (-21146 20193) (-13614 36197) (-5964 51502) (-13562 51489) (-21561 51527) (-13697 60364) (713 47599) (7208 51348) (13703 47597) (7336 58891) (6925 43429) (20199 51346) (13702 40097) (20200 58846) (26693 47595) (33189 51344) (39684 47593) (46180 51342) (52674 47591) (46181 58842) (59170 51340) (65665 47590) (72160 51339) (30092 30763) (14178 30075) (6321 22435) (6198 30024) (-549 29958) (6141 37566) (78655 47588) (85151 51338) (78654 40088) (91646 47587) (91645 40087) (98140 36336) (98139 28836) (104634 25086) (104633 17586) (98137 13836) (98136 6336) (91641 2587) (85146 6338) (78650 2588) (72156 6339) (65660 2590) (59165 6340))
STRUCTURE-BONDS ((64 65 1) (63 64 1) (62 63 1) (61 62 1) (60 61 1) (59 60 1) (58 59 1) (57 58 1) (56 57 1) (55 56 1) (54 55 1) (53 54 1) (52 53 1) (50 52 1) (49 51 2) (49 50 1) (42 49 1) (44 46 1) (46 48 2) (46 47 1) (45 46 1) (15 44 1 :DOWN) (14 43 1 :DOWN) (41 42 1) (40 41 1) (38 40 1) (37 39 2) (37 38 1) (36 37 1) (35 36 1) (34 35 1) (31 34 1) (31 33 2) (28 32 1) (28 31 1) (27 30 1) (27 29 1) (27 28 1) (26 27 1) (23 21 1) (22 26 1) (23 25 1) (23 24 2) (22 23 1) (18 21 1) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 1) (8 5 1) (7 8 2) (10 7 1) (5 6 1) (4 5 2) (6 3 2) (3 2 1) (2 1 2) (1 4 1)) ((64 65 1) (63 64 1) (62 63 1) (61 62 1) (60 61 1) (59 60 1) (58 59 1) (57 58 1) (56 57 1) (55 56 1) (54 55 1) (53 54 1) (52 53 1) (50 52 1) (49 51 2) (49 50 1) (42 49 1) (44 46 1) (46 48 2) (46 47 1) (45 46 1) (15 44 1 :DOWN) (14 43 1 :DOWN) (41 42 1) (40 41 1) (38 40 1) (37 39 2) (37 38 1) (36 37 1) (35 36 1) (34 35 1) (31 34 1) (31 33 2) (28 32 1) (28 31 1) (27 30 1) (27 29 1) (27 28 1) (26 27 1) (23 21 1) (22 26 1) (23 25 1) (23 24 2) (22 23 1) (18 21 1) (18 20 2) (18 19 1) (12 18 1) (13 10 1 :UP) (17 12 1) (16 17 1 :UP) (13 14 1) (15 14 1) (11 13 1) (16 15 1) (16 11 1) (4 9 1) (6 10 :AROMATIC) (8 5 :AROMATIC) (7 8 :AROMATIC) (10 7 :AROMATIC) (5 6 :AROMATIC) (4 5 :AROMATIC) (6 3 :AROMATIC) (3 2 :AROMATIC) (2 1 :AROMATIC) (1 4 :AROMATIC))
PROPIONYL-COA propionyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (19);Annot. on value COA-GROUP, REPLACES-ATOM: (51); Annot. on value COA-GROUP, CONNECTED-TO: (20);Annot. on value COA-GROUP, REPLACES-ATOM: (55);
AROMATIC-RINGS NIL ((10 43 37 46 26) (5 49 11 23 37 46))
ATOM-CHARGES ((28 -1) (8 -1) (6 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((41392 -10619) (10154 -10001) (38315 -16465) (28468 2463) (-33236 -18621) (37237 -38162) (-40160 -2770) (-5079 -10001) (46318 10154) (21237 13848) (-28004 -11079) (33543 -6311) (4308 -39700) (-46471 -27390) (-5079 6617) (-14620 -1692) (-46471 -6464) (-22004 -6464) (4308 -31391) (-33236 -26930) (27697 17696) (-24467 -31085) (-28004 -2770) (41392 2923) (17543 -31238) (20619 -38162) (10154 6617) (28928 -46471) (-40472 -31391) (1998 -1692) (27697 26005) (-33854 -14773) (-16465 -26619) (34314 14002) (38315 -21391) (-28004 5539) (18156 -1692) (-40160 5539) (40932 17083) (28928 -28928) (10154 -1692) (34314 6771) (-9234 -31085) (-5079 -1692) (21237 6311) (10619 -26619) (-33854 -6464) (25852 -1692) (25852 -10619) (28928 -16465) (-2923 -26159) (28928 -38162)) ((8907 -2285) (2185 -2152) (8245 -3543) (8245 -2483) (6126 530) (-7152 -4007) (8013 -8212) (-8642 -596) (-1093 -2152) (9967 2185) (4570 2980) (-6026 -2384) (7218 -1358) (927 -8543) (-10000 -5894) (-1093 1424) (-3146 -364) (-10000 -1391) (-4735 -1391) (927 -6755) (-7152 -5795) (6225 -2483) (5960 3808) (-5265 -6689) (-6026 -596) (8907 629) (3775 -6722) (4437 -8212) (2185 1424) (6225 -10000) (-8709 -6755) (430 -364) (5960 5596) (-7285 -3179) (8907 -3344) (-3543 -5728) (7384 3013) (5563 -3344) (8245 -4603) (-6026 1192) (3907 -364) (-8642 1192) (8808 3676) (6225 -6225) (2185 -364) (7384 1457) (-1987 -6689) (-1093 -364) (4570 1358) (2285 -5728) (-7285 -1391) (5563 -364) (5563 -2285) (6225 -3543) (-629 -5629) (6225 -8212))
STRUCTURE-BONDS ((52 40 1) (51 43 1) (50 40 1) (50 3 1) (49 12 1) (49 50 1) (48 49 1) (47 23 1) (46 19 1) (45 4 2) (44 30 1) (43 33 1) (24 42 1) (41 37 1) (39 9 2) (38 7 2) (37 48 1) (36 23 1) (35 3 1) (42 34 2) (34 39 1) (33 22 1) (32 47 1) (31 21 1) (30 41 1) (29 14 1) (28 52 1) (27 41 2) (26 52 2) (25 46 1) (23 18 1) (22 20 1) (34 21 1) (20 29 1) (19 51 1) (18 16 1) (17 7 1) (16 44 1) (15 44 2) (14 17 1) (13 19 2) (12 1 1) (11 23 1) (10 45 1) (21 10 2) (9 24 1) (8 44 1) (7 47 1) (6 52 1) (5 20 2) (4 42 1) (2 41 1) (1 24 1) (1 3 1)) ((56 44 1) (55 47 1) (54 44 1) (54 3 1) (53 13 1) (53 54 1) (52 53 1) (51 25 1) (50 20 1) (49 5 :AROMATIC) (48 32 1) (47 36 1) (26 46 :AROMATIC) (45 41 1) (43 10 :AROMATIC) (42 8 2) (41 52 1) (40 25 1) (39 3 1) (38 53 1) (46 37 :AROMATIC) (37 43 :AROMATIC) (36 24 1) (35 1 1) (34 51 1) (33 23 1) (32 45 1) (31 15 1) (30 56 1) (29 45 2) (28 56 2) (27 50 1) (25 19 1) (24 21 1) (37 23 :AROMATIC) (22 54 1) (21 31 1) (20 55 1) (19 17 1) (18 8 1) (17 48 1) (16 48 2) (15 18 1) (14 20 2) (13 1 1) (12 25 1) (11 49 :AROMATIC) (23 11 :AROMATIC) (10 26 :AROMATIC) (9 48 1) (8 51 1) (7 56 1) (6 21 2) (5 46 :AROMATIC) (4 3 1) (2 45 1) (1 26 1) (1 3 1))
STRUCTURE-ATOMS (C O C N O O C O C N C O O C O O N C C C C N C N C O O O C O N O C C O C O O N O P C C P C C C C C C S P) (C O C H N O O C O C N C O O C O O N C C C H C N C N C O O O C O N O H C C H O C O O N O P C C P C C C C C C S P)
STEAROYL-COA stearoyl-CoA AROMATIC-RINGS NIL ((42 17 41 55 56 57) (18 43 56 57 63))
ATOM-CHARGES ((16 -1) (15 -1) (14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((173229 -112541) (29512 -21007) (29512 -4673) (12172 -75695) (71690 -20339) (107201 -1006) (43349 -20842) (51516 -19177) (0 -31011) (0 -14504) (36343 0) (48854 -44181) (51516 -35511) (59691 -27344) (8167 -39178) (8167 -6338) (5002 -55191) (34514 -63020) (166060 -108372) (165895 -100040) (158725 -96034) (158552 -87703) (151390 -83368) (151217 -75028) (143883 -71031) (143718 -62690) (136548 -58521) (136383 -50189) (129214 -46019) (129049 -37679) (121879 -33682) (121705 -25342) (114544 -21180) (85865 -12172) (57185 -12337) (93199 -8670) (114371 -13004) (64355 -8505) (24171 -28176) (22342 -8835) (5002 -63358) (12172 -51021) (26842 -66523) (78695 -8002) (50180 -8002) (16507 -30847) (16507 -14504) (27509 -41684) (43349 -27344) (8167 -22844) (100031 -13169) (71690 -12172) (107201 -9172) (43349 -12511) (12172 -67529) (19342 -63358) (19342 -55191) (36343 -8175) (30179 -33846) (41016 -41684) (38511 -33846) (34349 -46522) (34514 -55191) (29512 -12840) (51516 -27344) (8167 -31011) (8167 -14504)) ((290846 -188953) (49549 -35270) (49549 -7846) (20437 -127090) (120365 -34149) (179987 -1689) (72781 -34993) (86493 -32198) (0 -52067) (0 -24352) (61019 0) (82024 -74178) (86493 -59622) (100219 -45910) (13712 -65779) (13712 -10641) (8399 -92664) (57948 -105809) (278808 -181952) (278532 -167963) (266494 -161238) (266203 -147250) (254179 -139972) (253888 -125969) (241574 -119258) (241297 -105255) (229259 -98254) (228983 -84265) (216945 -77264) (216668 -63261) (204630 -56551) (204339 -42548) (192316 -35561) (144164 -20437) (96012 -20713) (156478 -14556) (192025 -21834) (108050 -14280) (40582 -47307) (37511 -14833) (8399 -106376) (20437 -85663) (45066 -111689) (132126 -13435) (84251 -13435) (27715 -51791) (27715 -24352) (46187 -69986) (72781 -45910) (13712 -38355) (167949 -22111) (120365 -20437) (179987 -15400) (72781 -21005) (20437 -113378) (32475 -106376) (32475 -92664) (61019 -13726) (50670 -56827) (68865 -69986) (64658 -56827) (57671 -78108) (57948 -92664) (49549 -21558) (86493 -45910) (13712 -52067) (13712 -24352))
STRUCTURE-BONDS ((62 63 1 :UP) (60 62 1) (60 61 1) (59 61 1) (58 64 1) (63 57 1) (57 56 2) (56 55 1) (54 58 1) (51 53 1) (50 67 1) (50 66 1) (49 65 1) (61 49 1 :DOWN) (48 62 1) (48 59 1) (47 67 1) (46 66 1) (45 54 1) (44 52 1) (56 43 1) (42 57 1) (55 41 2) (40 64 1) (40 47 1) (59 39 1 :UP) (39 46 1) (38 52 1) (37 53 1) (36 51 1) (35 45 1) (35 38 1) (34 44 1) (34 36 1) (33 37 1) (32 33 1) (31 32 1) (30 31 1) (29 30 1) (28 29 1) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (18 63 1) (43 18 2) (17 42 2) (41 17 1) (16 67 1) (15 66 1) (14 65 1) (13 65 1) (60 12 1 :DOWN) (11 58 1) (10 67 2) (9 66 2) (8 65 2) (7 54 2) (6 53 2) (5 52 2) (4 55 1) (3 64 1) (2 64 1) (1 19 1)) ((62 63 1 :UP) (60 62 1) (60 61 1) (59 61 1) (58 64 1) (63 57 :AROMATIC) (57 56 :AROMATIC) (56 55 :AROMATIC) (54 58 1) (51 53 1) (50 67 1) (50 66 1) (49 65 1) (61 49 1 :DOWN) (48 62 1) (48 59 1) (47 67 1) (46 66 1) (45 54 1) (44 52 1) (56 43 :AROMATIC) (42 57 :AROMATIC) (55 41 :AROMATIC) (40 64 1) (40 47 1) (59 39 1 :UP) (39 46 1) (38 52 1) (37 53 1) (36 51 1) (35 45 1) (35 38 1) (34 44 1) (34 36 1) (33 37 1) (32 33 1) (31 32 1) (30 31 1) (29 30 1) (28 29 1) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (23 24 1) (22 23 1) (21 22 1) (20 21 1) (19 20 1) (18 63 :AROMATIC) (43 18 :AROMATIC) (17 42 :AROMATIC) (41 17 :AROMATIC) (16 67 1) (15 66 1) (14 65 1) (13 65 1) (60 12 1 :DOWN) (11 58 1) (10 67 2) (9 66 2) (8 65 2) (7 54 2) (6 53 2) (5 52 2) (4 55 1) (3 64 1) (2 64 1) (1 19 1))
SUC-COA succinyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (34); Annot. on value COA-GROUP, REPLACES-ATOM: (36);
AROMATIC-RINGS NIL ((10 45 39 48 27) (5 51 12 24 39 48))
ATOM-CHARGES ((36 -1) (33 -1) (32 -1) (24 -1) (11 -1)) NIL
DISPLAY-COORDS-2D ((42864 -11205) (-48549 -6981) (39781 -17211) (-29392 5520) (29392 2437) (-42053 5520) (39781 -39941) (-42053 -3088) (39781 -22405) (47899 10390) (39781 -48549) (21920 14128) (10880 -27925) (34747 -6821) (-32149 -20133) (-25653 -32474) (-15424 -1947) (4224 -32800) (23707 -19323) (23707 -27925) (10390 6656) (-32149 -28741) (28576 18347) (10390 -10555) (-29392 -3088) (42864 2762) (-29392 -11691) (39781 -30363) (-5520 6656) (-23056 -6981) (1947 -1947) (-5520 -10555) (48389 -39941) (-3088 -27440) (-9904 -32474) (31338 -31824) (35397 14453) (-17211 -27925) (4224 -41403) (17376 -32314) (18672 -1947) (-42218 -32800) (42379 17536) (10390 -1947) (35397 6821) (-36373 -15589) (-5520 -1947) (21920 6496) (-48549 -28741) (-36373 -6981) (26789 -1947) (26789 -11205) (31173 -39941) (30037 -17211) (28576 26954)) ((8829 -2308) (-10000 -1438) (8194 -3545) (-6054 1137) (6054 502) (-8662 1137) (8194 -8227) (-8662 -636) (8194 -4615) (9866 2140) (8194 -10000) (4515 2910) (2241 -5752) (7157 -1405) (-6622 -4147) (-5284 -6689) (-3177 -401) (870 -6756) (4883 -3980) (4883 -5752) (2140 1371) (-6622 -5920) (8194 -2475) (5886 3779) (2140 -2174) (-6054 -636) (8829 569) (-6054 -2408) (8194 -6254) (-1137 1371) (6187 -2475) (-4749 -1438) (401 -401) (-1137 -2174) (9967 -8227) (-636 -5652) (-2040 -6689) (6455 -6555) (7291 2977) (-3545 -5752) (870 -8528) (3579 -6656) (3846 -401) (-8696 -6756) (8729 3612) (5518 -3378) (2140 -401) (7291 1405) (-7492 -3211) (-1137 -401) (4515 1338) (-10000 -5920) (-7492 -1438) (5518 -401) (5518 -2308) (6421 -8227) (6187 -3545) (5886 5552) (8829 -3378))
STRUCTURE-BONDS ((55 23 1) (54 28 1) (54 3 1) (53 7 2) (52 14 1) (52 54 1) (51 52 1) (50 25 1) (49 2 1) (48 5 2) (47 31 1) (46 50 1) (26 45 1) (44 41 1) (43 10 2) (37 43 1) (42 49 1) (41 51 1) (40 13 1) (39 18 2) (38 16 1) (45 37 2) (36 20 1) (35 38 1) (34 35 1) (33 7 1) (32 47 1) (31 44 1) (30 17 1) (29 47 2) (27 25 1) (25 30 1) (24 44 1) (37 23 1) (23 12 2) (22 42 1) (21 44 2) (20 40 1) (19 20 2) (18 34 1) (17 47 1) (16 22 1) (15 22 2) (14 1 1) (13 18 1) (12 48 1) (11 7 1) (10 26 1) (9 3 1) (8 50 1) (7 28 1) (6 8 2) (5 45 1) (4 25 1) (2 8 1) (1 26 1) (1 3 1)) ((59 1 1) (58 24 1) (57 29 1) (57 3 1) (56 7 2) (55 14 1) (55 57 1) (54 55 1) (53 26 1) (52 2 1) (51 5 :AROMATIC) (50 33 1) (49 53 1) (27 48 :AROMATIC) (47 43 1) (46 55 1) (45 10 :AROMATIC) (39 45 :AROMATIC) (44 52 1) (43 54 1) (42 13 1) (41 18 2) (40 16 1) (48 39 :AROMATIC) (38 20 1) (37 40 1) (36 37 1) (35 7 1) (34 50 1) (33 47 1) (32 17 1) (31 57 1) (30 50 2) (28 26 1) (26 32 1) (25 47 1) (39 24 :AROMATIC) (24 12 :AROMATIC) (23 3 1) (22 44 1) (21 47 2) (20 42 1) (19 20 2) (18 36 1) (17 50 1) (16 22 1) (15 22 2) (14 1 1) (13 18 1) (12 51 :AROMATIC) (11 7 1) (10 27 :AROMATIC) (9 3 1) (8 53 1) (7 29 1) (6 8 2) (5 48 :AROMATIC) (4 26 1) (2 8 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C N C C N O P C O C O N C O O N O C O C O C C O C N C O O C O O O S C O C C O C O C N P C O P C C C C C O C N) (C N C C N O P C O C O N C O O N O C O C O C H C O C N C O O H C O O O S C O C C O C O C N H P C O P C C C C C O C N H)
TIGLYL-COA tiglyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (54); Annot. on value COA-GROUP, REPLACES-ATOM: (57);
AROMATIC-RINGS NIL ((10 44 38 47 27) (5 42 12 24 38 47))
ATOM-CHARGES ((52 -1) (33 -1) (24 -1) (7 -1)) NIL
DISPLAY-COORDS-2D ((41097 -12375) (-46138 -8250) (38041 -18028) (-9167 -32694) (28263 764) (4278 -41250) (33611 -46138) (4278 -33000) (16653 -32389) (45986 8403) (25361 -37888) (21083 11917) (-46138 -29028) (33305 -8097) (-39875 3667) (27500 24139) (18028 -3361) (-31014 -27958) (38041 -22916) (-5042 4889) (10083 4889) (25666 -3361) (27500 15889) (10083 -11611) (-39875 -4583) (41097 1069) (23527 -27805) (33611 -37888) (-14514 -3361) (33611 -28722) (-21847 -8250) (1986 -3361) (-5042 -11611) (-24291 -32694) (-27805 3667) (34069 12222) (-16347 -28263) (-31014 -19708) (-35597 -16041) (21083 4583) (-40180 -33000) (40638 15125) (10083 -3361) (34069 4889) (10542 -20013) (-5042 -3361) (-35597 -7791) (-27805 -12833) (-27805 -4583) (10542 -28263) (25666 -12375) (41860 -37888) (28722 -18028) (-2903 -27805)) ((89073 -26821) (-100000 -17881) (82450 -39073) (-19868 -70861) (61258 1656) (9272 -89404) (72848 -100000) (9272 -71523) (36093 -70199) (99669 18212) (54967 -82119) (45695 25828) (-100000 -62914) (72185 -17550) (-86424 7947) (59603 52318) (39073 -7285) (-67219 -60596) (82450 -49669) (-10927 10596) (21854 10596) (55629 -7285) (89073 -37417) (59603 34437) (21854 -25166) (-86424 -9934) (89073 2318) (50993 -60265) (72848 -82119) (-31457 -7285) (72848 -62252) (-47351 -17881) (4305 -7285) (-10927 -25166) (-52649 -70861) (55629 -37417) (-60265 7947) (73841 26490) (-35430 -61258) (-67219 -42715) (-77152 -34768) (45695 9934) (-87086 -71523) (88079 32781) (62252 -28477) (21854 -7285) (73841 10596) (22848 -43377) (-10927 -7285) (-77152 -16887) (-60265 -27815) (-60265 -9934) (22848 -61258) (55629 -26821) (90728 -82119) (62252 -39073) (-6291 -60265) (82450 -28477))
STRUCTURE-BONDS ((54 4 1) (53 30 1) (53 3 1) (52 28 1) (51 14 1) (51 53 1) (50 8 1) (49 31 1) (48 49 1) (47 49 1) (46 32 1) (45 50 1) (26 44 1) (43 17 1) (42 10 2) (36 42 1) (41 13 1) (40 5 2) (39 47 1) (38 18 2) (37 34 1) (44 36 2) (35 49 1) (34 18 1) (33 46 1) (32 43 1) (31 29 1) (29 46 1) (28 30 1) (27 9 1) (25 47 1) (24 43 1) (36 23 1) (23 12 2) (22 51 1) (21 43 2) (20 46 2) (19 3 1) (18 41 1) (17 22 1) (16 23 1) (15 25 2) (14 1 1) (13 2 1) (12 40 1) (11 28 2) (10 26 1) (9 50 2) (8 54 1) (7 28 1) (6 8 2) (5 44 1) (4 37 1) (2 25 1) (1 26 1) (1 3 1)) ((58 3 1) (57 4 1) (56 31 1) (56 3 1) (55 29 1) (54 14 1) (54 56 1) (53 8 1) (52 32 1) (51 52 1) (50 52 1) (49 33 1) (48 53 1) (27 47 :AROMATIC) (46 17 1) (45 56 1) (44 10 :AROMATIC) (38 44 :AROMATIC) (43 13 1) (42 5 :AROMATIC) (41 50 1) (40 18 2) (39 35 1) (47 38 :AROMATIC) (37 52 1) (36 54 1) (35 18 1) (34 49 1) (33 46 1) (32 30 1) (30 49 1) (29 31 1) (28 9 1) (26 50 1) (25 46 1) (38 24 :AROMATIC) (24 12 :AROMATIC) (23 1 1) (22 54 1) (21 46 2) (20 49 2) (19 3 1) (18 43 1) (17 22 1) (16 24 1) (15 26 2) (14 1 1) (13 2 1) (12 42 :AROMATIC) (11 29 2) (10 27 :AROMATIC) (9 53 2) (8 57 1) (7 29 1) (6 8 2) (5 47 :AROMATIC) (4 39 1) (2 26 1) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C N C C N O O C C C O N C O O N O C O O O C C O C N C P O O C O O N C C C O O C C N P C C P C C C C C O C S) (C N C C N O O C C C O N C O O N O C O O O C H C O C N C P O O C O O N H C C C O O C C N H P C C P C C C C C O C S H)
TRANS-3-METHYL-GLUTACONYL-COA 3-methylglutaconyl-CoA SUPERATOMS Annot. on value COA-GROUP, CONNECTED-TO: (21);Annot. on value COA-GROUP, REPLACES-ATOM: (51); Annot. on value COA-GROUP, CONNECTED-TO: (22);Annot. on value COA-GROUP, REPLACES-ATOM: (54);
AROMATIC-RINGS NIL ((10 46 39 49 27) (5 44 12 24 39 49))
ATOM-CHARGES ((47 -1) (40 -1) (33 -1) (32 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((38307 15962) (26714 44188) (35283 21842) (-31587 16466) (25202 2688) (-25706 11761) (-44020 8065) (-35283 23522) (43180 -5040) (41836 32595) (18146 -8569) (24530 -21002) (30411 11593) (-44188 36963) (-8569 15289) (13609 36291) (-35283 31923) (1008 45364) (-18146 6889) (26714 35787) (1008 36963) (-19994 32091) (24530 -12601) (19658 32091) (-31587 8065) (38307 2352) (-39148 19826) (14785 6889) (6889 -1512) (-1344 6889) (35283 26882) (41836 50404) (6889 15289) (13609 44692) (-50404 32931) (31083 -8905) (-31587 -336) (-44020 -336) (-28059 36627) (50237 42004) (18146 -1176) (-8569 -1512) (37803 -11929) (-12769 36627) (6889 6889) (31083 -1512) (33267 30747) (-8569 6889) (22682 6889) (33435 42004) (-6216 31587) (7393 32091) (-39148 11425) (22682 15962) (41836 42004) (25874 21842) (-50404 11761)) ((76000 31667) (53000 87667) (70000 43333) (-62667 32667) (50000 5333) (-51000 23333) (76000 41667) (-87333 16000) (-70000 46667) (85667 -10000) (83000 64667) (36000 -17000) (48667 -41667) (60333 23000) (-87667 73333) (-17000 30333) (27000 72000) (-70000 63333) (2000 90000) (-36000 13667) (53000 71000) (2000 73333) (-39667 63667) (48667 -25000) (39000 63667) (-62667 16000) (76000 4667) (-77667 39333) (45000 41667) (29333 13667) (70000 33333) (13667 -3000) (-2667 13667) (70000 53333) (83000 100000) (13667 30333) (27000 88667) (-100000 65333) (61667 -17667) (-62667 -667) (-87333 -667) (-55667 72667) (99667 83333) (36000 -2333) (-17000 -3000) (75000 -23667) (-25333 72667) (13667 13667) (61667 -3000) (66000 61000) (-17000 13667) (45000 13667) (66333 83333) (-12333 62667) (14667 63667) (-77667 22667) (45000 31667) (83000 83333) (51333 43333) (-100000 23333) (51333 33333))
STRUCTURE-BONDS ((57 7 1) (56 10 1) (56 3 1) (55 10 1) (54 13 1) (54 56 1) (53 25 1) (52 21 1) (51 44 1) (50 55 2) (49 54 1) (48 30 1) (47 20 1) (26 46 1) (45 28 1) (44 22 1) (43 9 2) (36 43 1) (42 48 2) (41 5 2) (40 55 1) (39 17 1) (38 7 2) (37 25 1) (46 36 2) (35 57 1) (34 16 1) (33 45 1) (32 55 1) (31 3 1) (30 45 1) (29 45 2) (28 49 1) (27 53 1) (25 6 1) (24 16 1) (36 23 1) (23 11 2) (22 39 1) (21 51 1) (20 24 1) (19 48 1) (18 21 2) (17 14 1) (16 52 2) (15 48 1) (14 35 1) (13 1 1) (12 23 1) (11 41 1) (9 26 1) (8 17 2) (7 53 1) (6 19 1) (5 46 1) (4 25 1) (2 20 2) (1 26 1) (1 3 1)) ((61 59 1) (60 8 1) (59 11 1) (59 3 1) (58 11 1) (57 14 1) (57 59 1) (56 26 1) (55 22 1) (54 47 1) (53 58 2) (52 57 1) (51 33 1) (50 21 1) (27 49 :AROMATIC) (48 30 1) (47 23 1) (46 10 :AROMATIC) (39 46 :AROMATIC) (45 51 2) (44 5 :AROMATIC) (43 58 1) (42 18 1) (41 8 2) (40 26 1) (49 39 :AROMATIC) (38 60 1) (37 17 1) (36 48 1) (35 58 1) (34 3 1) (33 48 1) (32 48 2) (31 3 1) (30 52 1) (29 57 1) (28 56 1) (26 6 1) (25 17 1) (39 24 :AROMATIC) (24 12 :AROMATIC) (23 42 1) (22 54 1) (21 25 1) (20 51 1) (19 22 2) (18 15 1) (17 55 2) (16 51 1) (15 38 1) (14 1 1) (13 24 1) (12 44 :AROMATIC) (10 27 :AROMATIC) (9 18 2) (8 56 1) (7 1 1) (6 20 1) (5 49 :AROMATIC) (4 26 1) (2 21 2) (1 27 1) (1 3 1))
STRUCTURE-ATOMS (C O C C N C C O C O N N O C O C C O O C C C C C C N O O O O O O O C C C C O N O C O N C P C O P C O S C C C P C N) (C O C C N C H C O C O N N O C O C C O O C C C C C C N O H O H O O O O O C C C C O N O C O N C P C O P C O S C C C P C N H)
CPD-650 (R)-3-hydroxybutanoyl-CoA AROMATIC-RINGS NIL ((47 46 50 49 48) (42 43 44 45 46 47))
ATOM-CHARGES ((37 -1) (35 -1) (15 -1) (9 -1)) NIL
DISPLAY-COORDS-2D ((1645000 953600) (-927200 1725400) (2327200 1446900) (2077400 2221900) (1235400 2221900) (973500 1434800) (201000 1191900) (-2243400 1740400) (-2255900 933900) (-3073000 1726200) (-2249100 3537000) (-1389400 5151700) (-2243400 5141200) (-3077500 5154500) (-2240000 5979900) (-677800 4740800) (36600 5153100) (751100 4740500) (36800 5978100) (28400 4240800) (1465600 5152900) (750900 3915600) (1465700 5977900) (2179900 4740300) (2894500 5152700) (3608900 4740100) (4323400 5152500) (5037800 4739900) (4323500 5977500) (5752300 5152300) (6466700 4739800) (7181200 5152100) (2563000 2888900) (752800 2891100) (-1300 2023200) (-60600 2894700) (-871600 2827800) (-71500 3637200) (7895600 4739600) (8610000 5152000) (7895500 3914600) (5444300 1219100) (6167900 797400) (6167900 -36700) (5444300 -449200) (4729900 -36700) (4729900 797400) (3285900 797400) (3285900 -36700) (4007900 -456400) (5442000 -1274200) (9324400 4739600) (10038900 5152000) (9324400 3914600)) ((1495500 866900) (-842900 1568600) (2115700 1315400) (1888600 2020000) (1123100 2020000) (885000 1304400) (182700 1083600) (-2039500 1582200) (-2050900 849000) (-2793700 1569300) (-2044700 3215500) (-1263100 4683500) (-2039500 4673900) (-2797800 4686000) (-2036400 5436400) (-616200 4309900) (33300 4684800) (682800 4309700) (33500 5434800) (25800 3855400) (1332400 4684600) (682700 3559700) (1332500 5434600) (1981800 4309500) (2631400 4684400) (3280900 4309300) (3930500 4684200) (4579900 4309100) (3930600 5434200) (5229500 4684000) (5879000 4309000) (6528500 4683900) (2330100 2626300) (684400 2628300) (-1200 1839300) (-55100 2631600) (-792400 2570800) (-65000 3306600) (7178000 4308800) (7827500 4683800) (7177900 3558800) (4949500 1108300) (5607300 724900) (5607300 -33400) (4949500 -408400) (4300000 -33400) (4300000 724900) (2987300 724900) (2987300 -33400) (3643600 -414900) (4947400 -1158400) (8477000 4308800) (9126500 4683800) (8477000 3558800))
STRUCTURE-BONDS ((52 54 1 :DOWN) (52 53 1) (40 52 1) (45 51 1) (47 48 1) (50 46 1) (49 50 2) (48 49 1) (46 47 2) (45 44 2) (44 43 1) (43 42 2) (42 47 1) (46 45 1) (39 41 2) (39 40 1) (32 39 1) (34 36 1) (36 38 2) (36 37 1) (35 36 1) (5 34 1 :DOWN) (4 33 1 :DOWN) (31 32 1) (30 31 1) (28 30 1) (27 29 2) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (21 24 1) (21 23 2) (18 22 1) (18 21 1) (17 20 1) (17 19 1) (17 18 1) (16 17 1) (13 11 1) (12 16 1) (13 15 1) (13 14 2) (12 13 1) (8 11 1) (8 10 2) (8 9 1) (2 8 1) (3 48 1 :UP) (7 2 1) (6 7 1 :UP) (3 4 1) (5 4 1) (1 3 1) (6 5 1) (6 1 1)) ((52 54 1 :DOWN) (52 53 1) (40 52 1) (45 51 1) (47 48 :AROMATIC) (50 46 :AROMATIC) (49 50 :AROMATIC) (48 49 :AROMATIC) (46 47 :AROMATIC) (45 44 :AROMATIC) (44 43 :AROMATIC) (43 42 :AROMATIC) (42 47 :AROMATIC) (46 45 :AROMATIC) (39 41 2) (39 40 1) (32 39 1) (34 36 1) (36 38 2) (36 37 1) (35 36 1) (5 34 1 :DOWN) (4 33 1 :DOWN) (31 32 1) (30 31 1) (28 30 1) (27 29 2) (27 28 1) (26 27 1) (25 26 1) (24 25 1) (21 24 1) (21 23 2) (18 22 1) (18 21 1) (17 20 1) (17 19 1) (17 18 1) (16 17 1) (13 11 1) (12 16 1) (13 15 1) (13 14 2) (12 13 1) (8 11 1) (8 10 2) (8 9 1) (2 8 1) (3 48 1 :UP) (7 2 1) (6 7 1 :UP) (3 4 1) (5 4 1) (1 3 1) (6 5 1) (6 1 1))
ACETOACETYL-COA acetoacetyl-CoA SUPERATOMS Annot. on value COA-GROUP, REPLACES-ATOM: (37);Annot. on value COA-GROUP, CONNECTED-TO: (40); Annot. on value COA-GROUP, REPLACES-ATOM: (41);Annot. on value COA-GROUP, CONNECTED-TO: (44);
AROMATIC-RINGS NIL ((33 22 31 46 47 48) (23 32 47 48 50))
ATOM-CHARGES ((17 -1) (16 -1) (15 -1) (14 -1)) NIL
DISPLAY-COORDS-2D ((6736 -6538) (1793 -3646) (1793 -1986) (7159 0) (6007 -7747) (1630 -4313) (4593 -7691) (608 -1986) (7188 -6240) (4002 -1868) (5483 -1868) (1215 -4002) (8196 -4639) (8019 -7070) (8848 -6240) (4002 -3527) (5483 -3527) (6551 -1927) (8967 -1556) (3231 -5024) (0 -5144) (3913 -5603) (949 -5677) (5308 -6483) (2356 -3172) (6996 -2698) (6551 -1216) (8448 -904) (7248 -2312) (2490 -5647) (0 -3172) (3083 -2698) (6240 -2698) (7722 -3157) (8019 -5351) (4683 -2698) (3881 -6427) (6006 -6923) (1630 -5144) (4578 -6867) (608 -2816) (7159 -830) (7796 -1186) (7796 -1898) (1215 -3172) (8492 -2268) (1793 -2816) (6996 -3572) (8196 -4135) (8492 -3572) (7292 -4135) (8019 -6240) (4002 -2698) (5483 -2698)) ((11916 -6942) (13961 -6185) (14465 -6942) (12421 -6185) (11473 -11137) (3054 -6210) (3054 -3383) (12194 0) (10232 -13196) (2777 -7346) (7824 -13101) (1035 -3383) (12244 -10629) (6816 -3181) (9340 -3181) (2070 -6816) (13961 -7902) (13658 -12042) (15071 -10629) (6816 -6008) (9340 -6008) (11158 -3282) (15273 -2651) (5504 -8558) (0 -8761) (6665 -9543) (1616 -9669) (9042 -11042) (4013 -5403) (11916 -4595) (11158 -2071) (14390 -1540) (12345 -3938) (4242 -9619) (0 -5403) (5251 -4595) (10628 -4595) (13153 -5377) (13658 -9114) (7977 -4595) (6610 -10947) (10230 -11792) (2777 -8761) (7798 -11696) (1035 -4797) (12194 -1414) (13279 -2020) (13279 -3232) (2070 -5403) (14465 -3863) (3054 -4797) (11916 -6084) (13961 -7043) (14465 -6084) (12421 -7043) (13658 -10629) (6816 -4595) (9340 -4595))
STRUCTURE-BONDS ((49 51 1) (49 50 1) (48 51 1) (46 50 1) (45 47 1) (46 44 1) (44 43 2) (43 42 1) (41 45 1) (37 40 1) (36 54 1) (36 53 1) (35 52 1) (35 51 1) (34 50 1) (34 48 1) (33 54 1) (32 53 1) (31 41 1) (30 39 1) (29 44 1) (43 28 1) (42 27 2) (26 48 1) (26 33 1) (25 47 1) (25 32 1) (24 40 1) (24 38 1) (23 39 1) (22 37 1) (21 31 1) (21 23 1) (20 30 1) (20 22 1) (19 46 1) (28 19 2) (18 29 2) (27 18 1) (17 54 1) (16 53 1) (15 52 1) (14 52 1) (13 49 1) (12 45 1) (11 54 2) (10 53 2) (9 52 2) (8 41 2) (7 40 2) (6 39 2) (5 38 2) (4 42 1) (3 47 1) (2 47 1) (1 38 1)) ((53 55 1) (53 54 1) (52 55 1) (50 54 1) (49 51 1) (50 48 :AROMATIC) (48 47 :AROMATIC) (47 46 :AROMATIC) (45 49 1) (41 44 1) (40 58 1) (40 57 1) (39 56 1) (39 55 1) (38 54 1) (38 52 1) (37 58 1) (36 57 1) (35 45 1) (34 43 1) (33 48 :AROMATIC) (47 32 :AROMATIC) (46 31 :AROMATIC) (30 52 1) (30 37 1) (29 51 1) (29 36 1) (28 44 1) (28 42 1) (27 43 1) (26 41 1) (25 35 1) (25 27 1) (24 34 1) (24 26 1) (23 50 :AROMATIC) (32 23 :AROMATIC) (22 33 :AROMATIC) (31 22 :AROMATIC) (21 58 1) (20 57 1) (19 56 1) (18 56 1) (17 53 1) (16 49 1) (15 58 2) (14 57 2) (13 56 2) (12 45 2) (11 44 2) (10 43 2) (9 42 2) (8 46 1) (7 51 1) (6 51 1) (5 42 1) (4 55 1) (3 54 1) (2 53 1) (1 52 1))
STRUCTURE-ATOMS (C C C N O O O O O O O O O O O O O C C C C C C C C C N N N N N O O O O O S C C C C C C C C N C C C C C P P P) (H H H H C C C N O O O O O O O O O O O O O C C C C C C C C C N N N N N O O O O O S C C C C C C C C N C C C C C P P P)
2-PG 2-phospho-D-glycerate ATOM-CHARGES ((6 -1) (5 -1) (4 -1)) NIL
DISPLAY-COORDS-2D ((2476 -3322) (1240 0) (0 -3322) (2476 -1892) (421 -901) (2067 -896) (413 -2606) (1238 -1783) (2063 -2606) (1238 -2606) (1256 -889)) ((4150 -5568) (2079 0) (0 -5568) (4150 -3171) (705 -1511) (3465 -1502) (692 -4369) (2076 -2989) (3458 -4369) (2075 -4369) (2105 -1491))
DPG 1,3-diphosphateglycerate ATOM-CHARGES ((13 -1) (12 -1) (6 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-675 -22868) (22772 -14956) (22772 -6754) (-22868 -14956) (15342 -14956) (-22868 -6754) (-16307 -14956) (-675 -31070) (-8009 -14956) (30973 -14956) (-8009 -6754) (-22868 -23158) (22772 -23158) (-31070 -14956) (6754 -14956)) ((-2174 -73602) (73292 -48137) (73292 -21739) (-73602 -48137) (49379 -48137) (-73602 -21739) (-52484 -48137) (-2174 -100000) (-25776 -48137) (99689 -48137) (-25776 -21739) (-73602 -74534) (73292 -74534) (-100000 -48137) (21739 -48137))
G3P 3-phospho-D-glycerate ATOM-CHARGES ((6 -1) (5 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((714 -2062) (3683 -1650) (0 -825) (1429 0) (3683 0) (4508 -825) (2143 -1238) (2858 -825) (714 -1238) (1429 -825) (3683 -825)) ((1212 -3500) (6250 -2800) (0 -1400) (2425 0) (6250 0) (7650 -1400) (3637 -2100) (4850 -1400) (1212 -2100) (2425 -1400) (6250 -1400))
GLYCERATE D-glycerate ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((-56990 136500) (5070 -2640) (-56990 -136900) (-136900 56590) (-56990 -56990) (-56990 56590) (84980 -2640)) ((-41630 99704) (3704 -1926) (-41630 -100000) (-100000 41333) (-41630 -41630) (-41630 41333) (62074 -1926))
ADP-GROUP ADP group AROMATIC-RINGS NIL ((4 6 12 13 19) (7 10 18 11 12 13))
ATOM-CHARGES ((27 -1) (25 -1) (3 -1)) NIL
STRUCTURE-BONDS ((27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 2) (4 19 1) (5 8 1) (14 5 1 :UP) (12 6 1) (10 7 2) (7 13 1) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 1) (12 11 1) (11 18 2) (13 12 2) (19 13 1) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP)) ((27 26 1) (25 26 1) (24 26 2) (23 26 1) (16 22 1 :DOWN) (21 11 1) (1 20 2) (15 2 1 :DOWN) (3 20 1) (6 4 :AROMATIC) (4 19 :AROMATIC) (5 8 1) (14 5 1 :UP) (12 6 :AROMATIC) (10 7 :AROMATIC) (7 13 :AROMATIC) (8 20 1) (9 14 1) (9 17 1) (23 20 1) (18 10 :AROMATIC) (12 11 :AROMATIC) (11 18 :AROMATIC) (13 12 :AROMATIC) (19 13 :AROMATIC) (14 15 1) (15 16 1) (16 17 1) (17 19 1 :UP))
AMP-GROUP AMP group AROMATIC-RINGS NIL ((4 6 13 14 20) (7 11 19 12 13 14))
ATOM-CHARGES ((10 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((5314 -3306) (7291 -1325) (5312 -1664) (9981 -4788) (6747 -3030) (9500 -5463) (7990 -3958) (6136 -2484) (8186 -3251) (4493 -2485) (7279 -4377) (7990 -5618) (8710 -5208) (8710 -4377) (7527 -2773) (7776 -1988) (8602 -1988) (8854 -2773) (7279 -5208) (9498 -4129) (5314 -2485) (7987 -6443) (9087 -1320)) ((5313 -3305) (7289 -1325) (5310 -1664) (9978 -4787) (6745 -3029) (9497 -5461) (7988 -3957) (6134 -2483) (8184 -3250) (4492 -2484) (7277 -4376) (7988 -5616) (8707 -5206) (8707 -4376) (7525 -2772) (7774 -1987) (8599 -1987) (8852 -2772) (7277 -5206) (9495 -4128) (5312 -2484) (7985 -6441) (9084 -1320))
STRUCTURE-BONDS ((17 23 1 :DOWN) (22 12 1) (1 21 2) (16 2 1 :DOWN) (3 21 1) (6 4 2) (4 20 1) (5 8 1) (15 5 1 :UP) (13 6 1) (11 7 2) (7 14 1) (8 21 1) (9 15 1) (9 18 1) (10 21 1) (19 11 1) (13 12 1) (12 19 2) (14 13 2) (20 14 1) (15 16 1) (16 17 1) (17 18 1) (18 20 1 :UP)) ((17 23 1 :DOWN) (22 12 1) (1 21 2) (16 2 1 :DOWN) (3 21 1) (6 4 :AROMATIC) (4 20 :AROMATIC) (5 8 1) (15 5 1 :UP) (13 6 :AROMATIC) (11 7 :AROMATIC) (7 14 :AROMATIC) (8 21 1) (9 15 1) (9 18 1) (10 21 1) (19 11 :AROMATIC) (13 12 :AROMATIC) (12 19 :AROMATIC) (14 13 :AROMATIC) (20 14 :AROMATIC) (15 16 1) (16 17 1) (17 18 1) (18 20 1 :UP))
COA-GROUP coenzyme-A-group ATOM-CHARGES ((19 -1) (10 -1) (4 -1) (2 -1)) NIL
DOLICHOL-GROUP dolichol-group DISPLAY-COORDS-2D ((0 -21862) (32151 0) (32866 -1238) (31437 -3712) (30008 -6188) (28579 -8662) (26435 -9900) (24292 -11138) (22149 -12375) (20005 -13612) (17862 -14850) (15719 -16088) (13575 -17325) (11432 -18562) (9288 -19800) (7144 -21038) (5001 -22275) (1429 -21038) (31437 -1238) (30008 -3712) (28579 -6188) (27150 -8662) (25006 -9900) (22863 -11138) (20719 -12375) (18576 -13612) (16433 -14850) (14290 -16088) (12146 -17325) (10002 -18562) (7859 -19800) (5716 -21038) (3572 -22275) (31437 -2062) (30008 -4538) (28579 -7012) (26435 -8250) (24292 -9488) (22149 -10725) (20005 -11962) (17862 -13200) (15719 -14438) (13575 -15675) (11432 -16912) (9288 -18150) (7144 -19388) (5001 -20625) (2858 -21862) (714 -22275) (30722 -2475) (29293 -4950) (27864 -7425) (25721 -8662) (23577 -9900) (21434 -11138) (19291 -12375) (17147 -13612) (15004 -14850) (12861 -16088) (10717 -17325) (8574 -18562) (6430 -19800) (4287 -21038) (2143 -22275) (32151 -825) (30722 -3300) (29293 -5775) (27864 -8250) (25721 -9488) (23577 -10725) (21434 -11962) (19291 -13200) (17147 -14438) (15004 -15675) (12861 -16912) (10717 -18150) (8574 -19388) (6430 -20625) (4287 -21862) (1429 -21862)) ((0 -37100) (54560 0) (55772 -2100) (53347 -6300) (50922 -10500) (48497 -14700) (44860 -16800) (41223 -18900) (37586 -21000) (33948 -23100) (30311 -25200) (26674 -27300) (23036 -29400) (19399 -31500) (15762 -33600) (12124 -35700) (8487 -37800) (2425 -35700) (53347 -2100) (50922 -6300) (48497 -10500) (46072 -14700) (42435 -16800) (38798 -18900) (35160 -21000) (31523 -23100) (27886 -25200) (24249 -27300) (20611 -29400) (16974 -31500) (13337 -33600) (9699 -35700) (6062 -37800) (53347 -3500) (50922 -7700) (48497 -11900) (44860 -14000) (41223 -16100) (37586 -18200) (33948 -20300) (30311 -22400) (26674 -24500) (23036 -26600) (19399 -28700) (15762 -30800) (12124 -32900) (8487 -35000) (4850 -37100) (1212 -37800) (52135 -4200) (49710 -8400) (47285 -12600) (43648 -14700) (40010 -16800) (36373 -18900) (32736 -21000) (29098 -23100) (25461 -25200) (21824 -27300) (18186 -29400) (14549 -31500) (10912 -33600) (7275 -35700) (3637 -37800) (54560 -1400) (52135 -5600) (49710 -9800) (47285 -14000) (43648 -16100) (40010 -18200) (36373 -20300) (32736 -22400) (29098 -24500) (25461 -26600) (21824 -28700) (18186 -30800) (14549 -32900) (10912 -35000) (7275 -37100) (2425 -37100))
FAD-STEM-GROUP FAD stem group AROMATIC-RINGS NIL ((15 13 25 6 9 35) (2 15 35 22 30))
ATOM-CHARGES ((29 -1) (23 1) (4 -1)) NIL
DISPLAY-COORDS-2D ((-39667 -28081) (33749 2769) (20024 -6676) (1511 -15113) (-23170 -6676) (11333 14986) (-39667 -21032) (23674 -27200) (18636 19266) (-31103 -6676) (26950 -11333) (-6799 -6676) (19017 2265) (9572 -6676) (26319 6549) (23674 -22416) (1511 1638) (-31103 -13475) (-16621 1638) (-39667 -13475) (-16621 -6676) (33749 18259) (-31484 -39667) (20024 -15363) (11333 5918) (-31103 -21032) (18636 27704) (1511 -6676) (-16621 -15113) (39541 10579) (29469 -27454) (33749 -15363) (29469 -22416) (-26065 -33999) (26319 15236) (-31103 -28081)) ((-10000 -7079) (8508 698) (5048 -1683) (381 -3810) (-5841 -1683) (2857 3778) (-10000 -5302) (5968 -6857) (4698 4857) (-7841 -1683) (6794 -2857) (-1714 -1683) (4794 571) (2413 -1683) (6635 1651) (5968 -5651) (381 413) (-7841 -3397) (-4190 413) (-10000 -3397) (-4190 -1683) (8508 4603) (-7937 -10000) (5048 -3873) (2857 1492) (-7841 -5302) (4698 6984) (381 -1683) (-4190 -3810) (9968 2667) (7429 -6921) (8508 -3873) (7429 -5651) (-6571 -8571) (6635 3841) (-7841 -7079))
STRUCTURE-BONDS ((36 26 1) (35 22 1) (35 9 1) (34 36 1) (32 33 1) (32 2 1) (31 33 1) (30 2 1) (29 21 1) (28 14 1) (27 9 1) (26 18 1) (25 13 2) (24 16 1) (24 11 1) (23 34 1) (22 30 2) (21 12 1) (20 18 1) (19 21 2) (18 10 1) (17 28 2) (16 33 1) (15 35 2) (14 3 1) (13 15 1) (12 28 1) (11 32 1) (10 5 1) (9 6 2) (8 16 1) (7 26 1) (6 25 1) (5 21 1) (4 28 1) (3 24 1) (2 15 1) (1 36 1)) ((36 26 1) (35 22 :AROMATIC) (35 9 :AROMATIC) (34 36 1) (32 33 1) (32 2 1) (31 33 1) (30 2 :AROMATIC) (29 21 1) (28 14 1) (27 9 1) (26 18 1) (25 13 :AROMATIC) (24 16 1) (24 11 1) (23 34 1) (22 30 :AROMATIC) (21 12 1) (20 18 1) (19 21 2) (18 10 1) (17 28 2) (16 33 1) (15 35 :AROMATIC) (14 3 1) (13 15 :AROMATIC) (12 28 1) (11 32 1) (10 5 1) (9 6 :AROMATIC) (8 16 1) (7 26 1) (6 25 :AROMATIC) (5 21 1) (4 28 1) (3 24 1) (2 15 :AROMATIC) (1 36 1))
NAD-STEM-GROUP NAD stem group AROMATIC-RINGS NIL ((24 29 26 8 1 7) (8 35 19 22 26))
ATOM-CHARGES ((34 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((-487360 -195560) (-65690 -372780) (355970 -372780) (409440 -511810) (1530 -453750) (1530 -293330) (-560690 -152780) (-412500 -152780) (177220 -372780) (-213890 -371250) (-284170 -417080) (268890 -372780) (511810 -511810) (1530 -372780) (511810 -560690) (94720 -372780) (458330 -395690) (355970 -430830) (-282640 -105420) (-342220 -317780) (409440 -560690) (-342220 -32080) (-258190 -276530) (-560690 -70280) (-161940 -328470) (-412500 -70280) (-284170 -371250) (-487360 53470) (-487360 -25970) (559170 -430830) (177220 -293330) (-213890 -417080) (-131390 -381940) (177220 -453750) (-342220 -169580)) ((-869210 -348774) (-117166 -664850) (634877 -664850) (730245 -912806) (2725 -809264) (2725 -523161) (-1000000 -272480) (-735695 -272480) (316076 -664850) (-381471 -662125) (-506812 -743869) (479564 -664850) (912806 -912806) (2725 -664850) (912806 -1000000) (168937 -664850) (817439 -705722) (634877 -768392) (-504087 -188011) (-610354 -566758) (730245 -1000000) (-610354 -57221) (-460490 -493188) (-1000000 -125341) (-288828 -585831) (-735695 -125341) (-506812 -662125) (-869210 95368) (-869210 -46322) (997275 -768392) (316076 -523161) (-381471 -743869) (-234332 -681199) (316076 -809264) (-610354 -302452))
STRUCTURE-BONDS ((35 8 1) (34 9 1) (33 25 1) (32 10 1) (31 9 2) (30 17 1) (30 13 1) (29 24 2) (28 29 1) (26 29 1) (26 22 1) (25 23 1) (25 10 1) (24 7 1) (23 20 1) (22 19 2) (21 4 1) (20 35 1) (20 27 1) (19 35 1) (18 3 1) (18 4 1) (17 18 1) (16 14 1) (15 13 1) (14 2 1) (13 4 1) (12 9 1) (11 27 1) (10 27 1) (9 16 1) (8 26 2) (7 1 2) (6 14 2) (5 14 1) (3 12 1) (2 33 1) (1 8 1)) ((35 8 :AROMATIC) (34 9 1) (33 25 1) (32 10 1) (31 9 2) (30 17 1) (30 13 1) (29 24 :AROMATIC) (28 29 1) (26 29 :AROMATIC) (26 22 :AROMATIC) (25 23 1) (25 10 1) (24 7 :AROMATIC) (23 20 1) (22 19 :AROMATIC) (21 4 1) (20 35 1) (20 27 1) (19 35 :AROMATIC) (18 3 1) (18 4 1) (17 18 1) (16 14 1) (15 13 1) (14 2 1) (13 4 1) (12 9 1) (11 27 1) (10 27 1) (9 16 1) (8 26 :AROMATIC) (7 1 :AROMATIC) (6 14 2) (5 14 1) (3 12 1) (2 33 1) (1 8 :AROMATIC))
undecaprenyl all-trans-undecaprenyl group DISPLAY-COORDS-2D ((15719000 -12375000) (8574000 0) (301497984 -12376000) (44295996 -12375000) (272919008 -12376000) (72874000 -12375000) (244340992 -12376000) (101451000 -12376000) (215764000 -12376000) (130029000 -12376000) (187185008 -12376000) (158608000 -12376000) (308640992 -1000) (22862000 0) (280064000 -1000) (51441000 0) (251486000 -1000) (80019000 0) (222908000 -1000) (108596000 -1000) (137174000 -1000) (194330000 -1000) (165750992 -1000) (315786976 -4126000) (30007000 -4125000) (287208000 -4126000) (58585000 -4125000) (258631008 -4126000) (87162000 -4125000) (230053008 -4126000) (115740992 -4126000) (201474000 -4126000) (144318000 -4126000) (172896000 -4126000) (37152000 0) (294353024 -1000) (65729000 0) (265774992 -1000) (237196992 -1000) (94307000 0) (208618000 -1000) (122885000 -1000) (151463008 -1000) (180041008 -1000) (15719000 -4125000) (301497984 -4126000) (44295996 -4125000) (272919008 -4126000) (72874000 -4125000) (244340992 -4126000) (101451000 -4126000) (215764000 -4126000) (130029000 -4126000) (187185008 -4126000) (158608000 -4126000)) ((307222000 -12375000) (314367000 0) (21434000 -12376000) (278644000 -12375000) (50013000 -12376000) (250065000 -12375000) (78592000 -12376000) (221486000 -12376000) (107170000 -12376000) (192907000 -12376000) (135750000 -12376000) (164328000 -12376000) (14290000 -1000) (300078000 0) (42868000 -1000) (271499000 0) (71447000 -1000) (242920000 0) (100026000 -1000) (214341000 -1000) (185762000 -1000) (128605000 -1000) (157184000 -1000) (7144000 -4126000) (292933000 -4125000) (35724000 -4126000) (264354000 -4125000) (64302000 -4126000) (235776000 -4125000) (92881000 -4126000) (207196000 -4126000) (121460000 -4126000) (178618000 -4126000) (150039000 -4126000) (285788000 0) (28579000 -1000) (257210000 0) (57158000 -1000) (85736000 -1000) (228630000 0) (114316000 -1000) (200052000 -1000) (171473000 -1000) (142894000 -1000) (307222000 -4125000) (21434000 -4126000) (278644000 -4125000) (50013000 -4126000) (250065000 -4125000) (78592000 -4126000) (221486000 -4126000) (107170000 -4126000) (192907000 -4126000) (135750000 -4126000) (164328000 -4126000))
ADENINE-RING adenine-ring AROMATIC-RINGS NIL ((5 9 6 1 3) (5 10 8 2 7 3))
DISPLAY-COORDS-2D ((70630 89060) (-139520 49140) (-880 49140) (-71070 -139520) (-880 -14920) (139090 14040) (-71070 95200) (-139520 -21500) (70630 -64050) (-71070 -67120)) ((50629 63836) (-100000 35220) (-629 35220) (-50943 -100000) (-629 -10692) (99686 10063) (-50943 68239) (-100000 -15409) (50629 -45912) (-50943 -48113))
STRUCTURE-BONDS ((10 4 1) (10 8 1) (10 5 2) (9 5 1) (8 2 2) (7 3 2) (6 9 1) (5 3 1) (3 1 1) (2 7 1) (1 6 2)) ((10 4 1) (10 8 :AROMATIC) (10 5 :AROMATIC) (9 5 :AROMATIC) (8 2 :AROMATIC) (7 3 :AROMATIC) (6 9 :AROMATIC) (5 3 :AROMATIC) (3 1 :AROMATIC) (2 7 :AROMATIC) (1 6 :AROMATIC))
NUKED-PENTOSE-RING nt-pentose-ring DISPLAY-COORDS-2D ((-770 -3943) (-770 -12148) (11106 3943) (2946 8522) (7298 -12148) (-3990 12103) (-3990 3853) (-12148 12103) (7298 -3943)) ((-634 -3246) (-634 -10000) (9142 3246) (2425 7015) (6007 -10000) (-3284 9963) (-3284 3172) (-10000 9963) (6007 -3246))
PENTOSE-RING pentose-ring DISPLAY-COORDS-2D ((-766 -12120) (11099 3955) (11099 -4210) (2977 8506) (7314 -12120) (-3955 12077) (-3955 3827) (-12120 12077) (7314 -3955) (-766 -3955)) ((-632 -10000) (9158 3263) (9158 -3474) (2456 7018) (6035 -10000) (-3263 9965) (-3263 3158) (-10000 9965) (6035 -3263) (-632 -3263))
PHENANTHRENE-RING phenanthrene-ring AROMATIC-RINGS NIL ((6 12 10 11 13 3) (5 7 1 9 10 12) (14 8 2 6 3 4))
DISPLAY-COORDS-2D ((17786 -13601) (-10828 -5754) (-3505 6277) (-10828 11195) (3505 -13601) (-3505 -1464) (10671 -17838) (-17838 -1256) (17786 -5754) (10671 -1830) (10671 6277) (3505 -5754) (3505 11195) (-17838 6277)) ((9971 -7625) (-6070 -3226) (-1965 3519) (-6070 6276) (1965 -7625) (-1965 -821) (5982 -10000) (-10000 -704) (9971 -3226) (5982 -1026) (5982 3519) (1965 -3226) (1965 6276) (-10000 3519))
STRUCTURE-BONDS ((14 4 2) (13 3 1) (12 10 1) (12 5 2) (11 13 2) (10 11 1) (9 10 2) (8 14 1) (7 1 2) (6 2 1) (6 12 1) (5 7 1) (4 3 1) (3 6 2) (2 8 2) (1 9 1)) ((14 4 :AROMATIC) (13 3 :AROMATIC) (12 10 :AROMATIC) (12 5 :AROMATIC) (11 13 :AROMATIC) (10 11 :AROMATIC) (9 10 :AROMATIC) (8 14 :AROMATIC) (7 1 :AROMATIC) (6 2 :AROMATIC) (6 12 :AROMATIC) (5 7 :AROMATIC) (4 3 :AROMATIC) (3 6 :AROMATIC) (2 8 :AROMATIC) (1 9 :AROMATIC))
PORPHYRIN-RING porphyrin-ring AROMATIC-RINGS NIL ((4 10 3 24 7) (20 5 15 23 1))
DISPLAY-COORDS-2D ((-6585 -14980) (12013 6441) (3763 15414) (-6585 21638) (3546 -21711) (-14908 -6007) (-6585 15414) (-21711 6441) (-14835 6441) (3763 21638) (12013 -14980) (19033 6441) (8539 362) (12013 15414) (3546 -14980) (-11507 362) (19033 -5572) (-14835 15414) (-14908 -14980) (-6585 -21711) (-21711 -6007) (12013 -5572) (-1665 -10928) (-1665 11507)) ((-30333 -69000) (55333 29667) (17333 71000) (-30333 99667) (16333 -100000) (-68667 -27667) (-30333 71000) (-100000 29667) (-68333 29667) (17333 99667) (55333 -69000) (87667 29667) (39333 1667) (55333 71000) (16333 -69000) (-53000 1667) (87667 -25667) (-68333 71000) (-68667 -69000) (-30333 -100000) (-100000 -27667) (55333 -25667) (-7667 -50333) (-7667 53000))
STRUCTURE-BONDS ((24 3 1) (23 15 2) (22 11 2) (21 6 1) (5 20 2) (19 1 2) (18 7 1) (18 9 2) (17 22 1) (16 6 2) (14 2 1) (13 22 1) (12 17 2) (11 15 1) (3 10 1) (9 8 1) (9 16 1) (8 21 2) (4 7 1) (7 24 2) (6 19 1) (15 5 1) (10 4 2) (3 14 2) (2 12 1) (2 13 2) (20 1 1) (1 23 1)) ((24 3 :AROMATIC) (23 15 :AROMATIC) (22 11 2) (21 6 1) (5 20 :AROMATIC) (19 1 1) (18 7 2) (18 9 1) (17 22 1) (16 6 1) (14 2 1) (13 22 1) (12 17 2) (11 15 1) (3 10 :AROMATIC) (9 8 1) (9 16 2) (8 21 2) (4 7 :AROMATIC) (7 24 :AROMATIC) (6 19 2) (15 5 :AROMATIC) (10 4 :AROMATIC) (3 14 2) (2 12 1) (2 13 2) (20 1 :AROMATIC) (1 23 :AROMATIC))
PTERIDINE-RING pteridine-ring AROMATIC-RINGS NIL ((4 10 9 2 7 1) (3 8 6 5 9 2))
DISPLAY-COORDS-2D ((140800 -23780) (-1400 -23780) (-72730 21910) (140800 -95110) (-72730 -141270) (-141270 -95110) (69930 21910) (-141270 -23780) (-1400 -95110) (69930 -141270)) ((99670 -16832) (-990 -16832) (-51485 15512) (99670 -67327) (-51485 -100000) (-100000 -67327) (49505 15512) (-100000 -16832) (-990 -67327) (49505 -100000))
STRUCTURE-BONDS ((9 10 1) (2 9 2) (8 3 2) (7 2 1) (1 7 2) (6 8 1) (5 6 2) (9 5 1) (10 4 2) (3 2 1) (4 1 1)) ((9 10 :AROMATIC) (2 9 :AROMATIC) (8 3 :AROMATIC) (7 2 :AROMATIC) (1 7 :AROMATIC) (6 8 :AROMATIC) (5 6 :AROMATIC) (9 5 :AROMATIC) (10 4 :AROMATIC) (3 2 :AROMATIC) (4 1 :AROMATIC))
PURINE-RING purine-ring AROMATIC-RINGS NIL ((9 2 6 1 7 8) (10 5 7 8 3))
DISPLAY-COORDS-2D ((-71860 59010) (-140500 -58210) (71050 -100760) (71050 52990) (-140500 13250) (-400 13250) (-400 -51380) (-71860 -103970) (140100 -22080)) ((-511429 420000) (-1000000 -414286) (505714 -717143) (505714 -1000000) (505714 377143) (-1000000 94286) (-2857 94286) (-2857 -365714) (-511429 -740000) (997143 -157143))
STRUCTURE-BONDS ((9 3 1) (8 7 1) (8 2 2) (7 6 2) (6 4 1) (5 1 2) (4 9 2) (3 7 1) (2 5 1) (1 6 1)) ((10 3 :AROMATIC) (9 8 :AROMATIC) (9 2 :AROMATIC) (8 7 :AROMATIC) (7 5 :AROMATIC) (6 1 :AROMATIC) (5 10 :AROMATIC) (3 8 :AROMATIC) (3 4 1) (2 6 :AROMATIC) (1 7 :AROMATIC))
STRUCTURE-ATOMS (N N N N C C C C C) (N N N H N C C C C C)
PYRIDINE-RING pyridine-ring AROMATIC-RINGS NIL (3 5 4 2 6 1)
DISPLAY-COORDS-2D ((6064 4061) (-8231 4061) (6064 -4089) (-8231 -4089) (-1097 -8231) (-1097 8204)) ((7367 4933) (-10000 4933) (7367 -4967) (-10000 -4967) (-1333 -10000) (-1333 9967))
STRUCTURE-BONDS ((1 6 2) (5 3 2) (2 4 2) (4 5 1) (3 1 1) (6 2 1)) ((1 6 :AROMATIC) (5 3 :AROMATIC) (2 4 :AROMATIC) (4 5 :AROMATIC) (3 1 :AROMATIC) (6 2 :AROMATIC))
PYRIMIDINE-RING pyrimidine-ring AROMATIC-RINGS NIL (2 5 4 6 3 1)
DISPLAY-COORDS-2D ((0 -412) (0 -1238) (714 0) (1429 -1238) (714 -1650) (1429 -412)) ((0 -700) (0 -2100) (1212 0) (2425 -2100) (1212 -2800) (2425 -700))
STRUCTURE-BONDS ((6 4 2) (4 5 1) (3 6 1) (5 2 2) (1 3 2) (2 1 1)) ((6 4 :AROMATIC) (4 5 :AROMATIC) (3 6 :AROMATIC) (5 2 :AROMATIC) (1 3 :AROMATIC) (2 1 :AROMATIC))
STERONE-RING sterone-ring DISPLAY-COORDS-2D ((112950 -200270) (-100130 -78500) (42460 -1600) (-29640 -200270) (-173030 -121760) (-100130 -1600) (185850 -242720) (42460 -82510) (241920 -121760) (42460 -242720) (112950 -121760) (-242720 -76900) (241920 -200270) (-173030 48060) (-242720 -1600) (-29640 48060) (-29640 -121760)) ((46535 -82508) (-41254 -32343) (17492 -660) (-12211 -82508) (-71287 -50165) (-41254 -660) (76568 -100000) (17492 -33993) (99670 -50165) (17492 -100000) (46535 -50165) (-100000 -31683) (99670 -82508) (-71287 19802) (-100000 -660) (-12211 19802) (-12211 -50165))
AMINO-GROUP amino-group ATOM-CHARGES ((2 1) (1 -3)) ((1 -3))
DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
CARBOXYL-GROUP a carboxyl group DISPLAY-COORDS-2D ((-43350 580) (27310 43210) (-43350 -81920)) ((61000 -100000) (-100000 1333) (63000 99667))
STRUCTURE-BONDS ((1 2 1) (1 3 2)) ((2 3 1) (2 1 2))
STRUCTURE-ATOMS (C O O) (O C O)
CPD-8944 N-acetyl-β-D-glucosaminyl group DISPLAY-COORDS-2D ((-97230 -120810) (-168670 -79550) (-168670 2950) (-97230 44200) (-25790 2950) (-25790 -79550) (-97230 -203300) (-240120 -120800) (-227010 61280) (-97230 126700) (45660 44200) (117110 2950) (-240120 -203290) (-168670 -244540) (-311560 -244540)) ((-97230 -120810) (-168680 -79550) (-168680 2950) (-97230 44200) (-25790 2950) (-25790 -79550) (-97230 -203310) (-240130 -120800) (-227020 61280) (-97230 126700) (45660 44200) (117110 2950) (-240130 -203300) (-168680 -244550) (-311570 -244550))
HYDROXYL-GROUP hydroxyl-group ATOM-CHARGES ((2 1) (1 -3)) ((1 -3))
DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
IMINO-GROUP imino-group ATOM-CHARGES ((2 1) (1 -2)) ((1 -2))
DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
METHYL-GROUP methyl-group ATOM-CHARGES NIL (1 -1)
DISPLAY-COORDS-2D ((-827100 -2100)) ((-1000000 -2560) (-2560 -2560) (-1000000 994880) (-1000000 -1000000))
STRUCTURE-BONDS NIL ((1 2 1) (1 4 1) (1 3 1))
STRUCTURE-ATOMS (C) (C H H H)
PHOSPHATE-GROUP phosphate-group ATOM-CHARGES ((3 -1) (2 -1)) ((2 -1))
DISPLAY-COORDS-2D ((-1400 -1400) (-826400 -1400) (-1400 823600) (-1400 -826400) (823600 -1400)) ((-1750 -1750) (-1000000 -1750) (-1750 996510) (-1750 -1000000) (996510 -1750))
PYROPHOSPHATE-GROUP pyrophosphate-group ATOM-CHARGES ((9 -1) (4 -1) (1 -1)) ((8 -1))
DISPLAY-COORDS-2D ((8195 0) (-8250 0) (330 -8250) (8195 -16500) (16445 -8250) (-8250 -8250) (8195 -8250) (-16500 -8250) (-8250 -16500)) ((49667 0) (-50000 0) (2000 -50000) (49667 -100000) (99667 -50000) (-50000 -50000) (49667 -50000) (-100000 -50000) (-50000 -100000))
X-PHOSPHATE-GROUP x-phosphate-group DISPLAY-COORDS-2D ((-3100 -3100) (-828100 -3100) (-3100 825000) (-3100 -828100)) ((-373 -373) (-100000 -373) (-373 99627) (-373 -100000))
X-PYROPHOSPHATE-GROUP x-pyrophosphate-group DISPLAY-COORDS-2D ((819900 823300) (-826700 823300) (32300 -1700) (819900 -826700) (-826700 -1700) (819900 -1700) (-826700 -826700)) ((991786 995893) (-1000000 995893) (39014 -2053) (991786 -1000000) (-1000000 -2053) (991786 -2053) (-1000000 -1000000))
INDOLE_ACETATE_AUXIN indole-3-acetate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((3834 -4090) (2404 -3700) (0 -2120) (0 -1286) (715 -2530) (715 -874) (2859 -1286) (3444 -2693) (3228 -3484) (2859 -2120) (1430 -2120) (1430 -1286) (2144 -874)) ((2145 0) (3835 -4091) (2405 -3701) (0 -2120) (0 -1286) (715 -2531) (715 -874) (2860 -1286) (3445 -2694) (3229 -3485) (2860 -2120) (1430 -2120) (1430 -1286) (2145 -874))
STRUCTURE-BONDS ((13 12 1) (12 11 2) (11 10 1) (8 10 1) (8 9 1) (7 13 1) (10 7 2) (6 12 1) (11 5 1) (4 6 2) (5 3 2) (3 4 1) (2 9 1) (1 9 2)) ((14 13 1) (13 12 1) (12 11 1) (9 11 1) (9 10 1) (8 14 1) (11 8 2) (7 13 2) (12 6 2) (5 7 1) (6 4 1) (4 5 2) (3 10 1) (2 10 2) (1 14 1))
STRUCTURE-ATOMS (O O C C C C C C C C C C N) (H O O C C C C C C C C C C N)
CPD-693 (+)-abscisate ATOM-CHARGES (17 -1) NIL
DISPLAY-COORDS-2D ((-33394 -3188) (-33394 5063) (-26249 9188) (-19104 5063) (-32083 -13146) (-26249 -7313) (-20415 -13146) (-11961 9188) (-19104 -3188) (-13272 -9021) (-6127 -4896) (1018 -9021) (1018 -17270) (8162 -4896) (-40538 9188) (-11961 937) (1018 7479) (8162 3354) (15307 7479)) ((-33395 -3188) (-33395 5063) (-26250 9188) (-19105 5063) (-32084 -13146) (-26250 -7313) (-20416 -13146) (-11961 9188) (-19105 -3188) (-13272 -9021) (-6127 -4896) (1018 -9021) (1018 -17271) (8162 -4896) (-40539 9188) (-11961 937) (1018 7479) (8162 3354) (15307 7479))
CPD-7234 8'-hydroxyabscisate ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((-40269 -5688) (-40269 2563) (-33124 6688) (-27290 -15646) (-33124 -9813) (-25979 -5688) (-20146 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23187) (-47413 6688) (-18835 -1563) (-5520 -709) (-18835 6688) (-25979 2563) (-38187 -15395) (-46245 -17159) (1625 -4834) (8769 -709)) ((-40270 -5688) (-40270 2563) (-33125 6688) (-27291 -15646) (-33125 -9813) (-25980 -5688) (-20147 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23188) (-47414 6688) (-18836 -1563) (-5520 -709) (-18836 6688) (-25980 2563) (-38188 -15395) (-46246 -17160) (1625 -4834) (8769 -709))
CPD-7725 phaseic acid ATOM-CHARGES (15 -1) NIL
DISPLAY-COORDS-2D ((-40269 -5688) (-40269 2563) (-33124 6688) (-27290 -15646) (-33124 -9813) (-25979 -5688) (-38187 -10707) (-20146 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23187) (-47413 6688) (-18835 -1563) (-5520 -709) (-18835 6688) (-25979 2563) (-34000 -2334) (1625 -4834) (8769 -709)) ((-40270 -5688) (-40270 2563) (-33125 6688) (-27291 -15646) (-33125 -9813) (-25980 -5688) (-38188 -10707) (-20147 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23188) (-47414 6688) (-18836 -1563) (-5520 -709) (-18836 6688) (-25980 2563) (-34001 -2334) (1625 -4834) (8769 -709))
STRUCTURE-BONDS ((19 20 2) (15 19 1) (17 18 1 :UP) (11 12 1) (10 19 1) (11 10 2) (9 11 1) (8 9 2) (7 18 1) (6 14 1 :DOWN) (5 7 1 :UP) (6 8 1 :UP) (5 4 1 :UP) (17 16 1 :UP) (2 13 2) (17 6 1) (3 17 1) (2 3 1) (1 2 1) (5 6 1) (5 1 1)) ((19 20 2) (15 19 1) (17 18 1 :DOWN) (11 12 1) (10 19 1) (11 10 2) (9 11 1) (8 9 2) (7 18 1) (6 14 1 :DOWN) (5 7 1 :DOWN) (6 8 1 :UP) (5 4 1 :UP) (17 16 1 :UP) (2 13 2) (17 6 1) (3 17 1) (2 3 1) (1 2 1) (5 6 1) (5 1 1))
CPD-7726 dihydroxyphaseic acid ATOM-CHARGES (15 -1) NIL
DISPLAY-COORDS-2D ((-40269 -5688) (-40269 2563) (-33124 6688) (-27290 -15646) (-33124 -9813) (-25979 -5688) (-38187 -10707) (-20146 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23187) (-47413 6688) (-18835 -1563) (-5520 -709) (-18835 6688) (-25979 2563) (-34000 -2334) (1625 -4834) (8769 -709)) ((-40270 -5688) (-40270 2563) (-33125 6688) (-27291 -15646) (-33125 -9813) (-25980 -5688) (-38188 -10707) (-20147 -11521) (-12178 -9386) (1625 -13084) (-6344 -15220) (-8479 -23188) (-47414 6688) (-18836 -1563) (-5520 -709) (-18836 6688) (-25980 2563) (-34001 -2334) (1625 -4834) (8769 -709))
STRUCTURE-BONDS ((19 20 2) (15 19 1) (17 18 1 :UP) (11 12 1) (10 19 1) (11 10 2) (9 11 1) (8 9 2) (7 18 1) (6 14 1 :DOWN) (5 7 1 :UP) (6 8 1 :UP) (5 4 1 :UP) (17 16 1 :UP) (2 13 1 :UP) (17 6 1) (3 17 1) (2 3 1) (1 2 1) (5 6 1) (5 1 1)) ((19 20 2) (15 19 1) (17 18 1 :DOWN) (11 12 1) (10 19 1) (11 10 2) (9 11 1) (8 9 2) (7 18 1) (6 14 1 :DOWN) (5 7 1 :DOWN) (6 8 1 :UP) (5 4 1 :UP) (17 16 1 :UP) (2 13 1 :UP) (17 6 1) (3 17 1) (2 3 1) (1 2 1) (5 6 1) (5 1 1))
CPD-3945 (22α)-hydroxy-campest-4-en-3-one DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (37769 21313) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (83537 -2498) (104421 3847) (92332 11463) (96177 4165) (37769 13062) (37769 4812) (59203 -7563) (91781 -2816) (95626 -10114) (70896 -9160) (66498 -16141) (23480 21313) (16336 25438) (79140 -9478) (82987 -16777) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (37770 21313) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (83538 -2498) (104423 3847) (92333 11463) (96179 4165) (37770 13062) (37770 4812) (59204 -7563) (91782 -2816) (95628 -10114) (70897 -9160) (66499 -16141) (23480 21313) (16336 25438) (79141 -9478) (82988 -16777) (59204 8937) (59204 687) (67050 11486) (71899 4812))
CPD-3946 (22α)-hydroxy-5α-campestan-3-one DISPLAY-COORDS-2D ((30624 8937) (23480 13062) (30624 25438) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (83478 -3390) (104675 1815) (93015 10075) (96461 2579) (37769 13062) (37769 4812) (59203 -7563) (91692 -4154) (95138 -11649) (70495 -9358) (65726 -16090) (23480 21313) (16336 25438) (78710 -10122) (82156 -17618) (37769 21313) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (83479 -3390) (104677 1815) (93017 10075) (96463 2579) (37770 13062) (37770 4812) (59204 -7563) (91694 -4154) (95140 -11649) (70496 -9358) (65727 -16090) (23480 21313) (16336 25438) (78711 -10122) (82157 -17618) (37770 21313) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((28 27 1) (30 10 1) (29 30 1) (28 10 1) (27 29 1) (24 25 1 :UP) (22 23 2) (20 21 1 :DOWN) (18 19 1 :UP) (28 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (24 11 1) (24 20 1) (20 10 1) (8 28 1) (8 9 1) (9 7 1) (7 6 1) (6 27 1) (5 6 1) (4 5 1) (26 4 1) (15 26 1) (7 15 1) (26 3 1 :UP) (22 3 1) (2 22 1) (1 15 1) (1 2 1)) ((29 28 1) (31 10 1) (30 31 1) (29 10 1) (28 30 1) (26 27 1 :DOWN) (24 25 1 :UP) (22 23 2) (20 21 1 :DOWN) (18 19 1 :UP) (29 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (24 11 1) (24 20 1) (20 10 1) (8 29 1) (8 9 1) (9 7 1) (7 6 1) (6 28 1) (5 6 1) (4 5 1) (26 4 1) (15 26 1) (7 15 1) (3 26 1) (22 3 1) (2 22 1) (1 15 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C O C O C C C C C) (C C C C C C C C C C C C C C C C C C C C C C O C O C H C C C C)
CPD-634 castasterone DISPLAY-COORDS-2D ((30624 8937) (30624 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1862) (104329 4411) (92125 11844) (96082 4604) (37769 13062) (37769 4812) (59202 -7563) (91790 -2442) (95747 -9681) (71005 -9101) (66713 -16148) (23479 21312) (16336 25437) (37769 21312) (79253 -9295) (83208 -16534) (83542 -2249) (79587 4991) (23479 13062) (16335 8937) (44913 25437) (44913 33687) (59202 8937) (59202 687) (67048 11486) (71897 4812)) ((30625 8937) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104332 4411) (92128 11844) (96085 4604) (37770 13062) (37770 4812) (59204 -7563) (91793 -2442) (95750 -9681) (71007 -9101) (66715 -16148) (23480 21313) (16336 25438) (37770 21313) (79255 -9295) (83211 -16534) (83545 -2249) (79589 4991) (23480 13062) (16335 8937) (44914 25438) (44914 33688) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((31 30 1) (33 8 1) (32 33 1) (31 8 1) (30 32 1) (28 29 2) (26 27 1 :DOWN) (24 25 1 :UP) (22 23 1 :UP) (19 20 1 :DOWN) (17 18 1 :DOWN) (15 16 1 :UP) (31 14 1 :UP) (12 13 1 :UP) (11 10 1) (9 11 1) (15 11 1) (15 24 1) (22 24 1) (22 17 1) (17 8 1) (6 31 1) (6 7 1) (7 5 1) (5 4 1) (4 30 1) (3 4 1) (28 3 1) (21 28 1) (12 21 1) (5 12 1) (21 2 1 :UP) (19 2 1) (26 19 1) (1 12 1) (1 26 1)) ((32 31 1) (34 8 1) (33 34 1) (32 8 1) (31 33 1) (28 29 2) (26 27 1 :DOWN) (24 25 1 :UP) (22 23 1 :UP) (21 30 1 :DOWN) (19 20 1 :DOWN) (17 18 1 :DOWN) (15 16 1 :UP) (32 14 1 :UP) (12 13 1 :UP) (11 10 1) (9 11 1) (15 11 1) (15 24 1) (22 24 1) (22 17 1) (17 8 1) (6 32 1) (6 7 1) (7 5 1) (5 4 1) (4 31 1) (3 4 1) (28 3 1) (21 28 1) (12 21 1) (5 12 1) (2 21 1) (19 2 1) (26 19 1) (1 12 1) (1 26 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C O C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C O C C O C O C O C O H C C C C)
CPD-697 brassinolide DISPLAY-COORDS-2D ((31805 7472) (27279 23340) (52205 13287) (45198 8932) (52059 -3438) (44914 687) (67050 -1862) (104449 3673) (92394 11346) (96207 4030) (37077 13508) (39384 5823) (59204 -7563) (91777 -2930) (95590 -10247) (70863 -9178) (66433 -16138) (21539 17414) (13626 19635) (35183 21052) (79106 -9534) (82918 -16850) (83535 -2574) (79722 4742) (23803 9479) (18063 3553) (37726 34313) (40912 27612) (53286 22343) (48849 27299) (59204 8937) (59204 687) (67050 11486) (71899 4812)) ((31805 7472) (27279 23340) (52205 13287) (45198 8932) (52059 -3438) (44914 687) (67050 -1862) (104449 3673) (92394 11346) (96207 4030) (37077 13508) (39384 5823) (59204 -7563) (91777 -2930) (95590 -10247) (70863 -9178) (66433 -16138) (21539 17414) (13626 19635) (35183 21052) (79106 -9534) (82918 -16850) (83535 -2574) (79722 4742) (23803 9479) (18063 3553) (37726 34313) (40912 27612) (53286 22343) (48849 27299) (33261 28964) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((32 31 1) (34 7 1) (33 34 1) (32 7 1) (31 33 1) (29 3 1) (30 29 1) (28 30 1) (28 27 2) (25 26 1 :DOWN) (23 24 1 :UP) (21 22 1 :UP) (18 19 1 :DOWN) (16 17 1 :DOWN) (14 15 1 :UP) (32 13 1 :UP) (11 12 1 :UP) (10 9 1) (8 10 1) (14 10 1) (14 23 1) (21 23 1) (21 16 1) (16 7 1) (5 32 1) (5 6 1) (6 4 1) (4 3 1) (3 31 1) (20 28 1) (11 20 1) (4 11 1) (20 2 1 :UP) (18 2 1) (25 18 1) (1 11 1) (1 25 1)) ((33 32 1) (35 7 1) (34 35 1) (33 7 1) (32 34 1) (29 3 1) (30 29 1) (28 30 1) (28 27 2) (25 26 1 :DOWN) (23 24 1 :UP) (21 22 1 :UP) (20 31 1 :DOWN) (18 19 1 :DOWN) (16 17 1 :DOWN) (14 15 1 :UP) (33 13 1 :UP) (11 12 1 :UP) (10 9 1) (8 10 1) (14 10 1) (14 23 1) (21 23 1) (21 16 1) (16 7 1) (5 33 1) (5 6 1) (6 4 1) (4 3 1) (3 32 1) (20 28 1) (11 20 1) (4 11 1) (2 20 1) (18 2 1) (25 18 1) (1 11 1) (1 25 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C O C C O C O C O O C C O C C C C) (C C C C C C C C C C C C C C C C C C O C C O C O C O O C C O H C C C C)
CPD-698 campest-4-en-3-one DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (30624 25437) (37769 21312) (44913 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1862) (78421 -10514) (83415 -3949) (104777 530) (93406 9183) (96594 1574) (37769 13062) (37769 4812) (59202 -7563) (91598 -4992) (94787 -12601) (70237 -9471) (65241 -16037) (23479 21312) (16336 25437) (59202 8937) (59202 687) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (30625 25438) (37770 21313) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (78423 -10514) (83417 -3949) (104780 530) (93409 9183) (96597 1574) (37770 13062) (37770 4812) (59204 -7563) (91601 -4992) (94790 -12601) (70239 -9471) (65243 -16037) (23480 21313) (16336 25438) (59204 8937) (59204 687) (67050 11486) (71899 4812))
CPD-707 campesterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (449130 254380) (520580 213130) (520580 130620) (449130 89370) (520580 -34380) (449130 6870) (670490 -18630) (833810 -42120) (1048130 -760) (935810 87580) (966470 10990) (377700 130620) (377700 48120) (592030 -75630) (701150 -95220) (650150 -160070) (234800 213130) (163360 254380) (782810 -106960) (377700 213130) (306250 254380) (915470 -53860) (946130 -130450) (592030 6870) (592030 89370) (670490 114860) (718980 48120)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833820 -42120) (1048140 -760) (935820 87580) (966480 10990) (377700 130620) (377700 48120) (592040 -75630) (701160 -95220) (650160 -160070) (234800 213130) (163360 254380) (782820 -106960) (377700 213130) (306250 254380) (915480 -53860) (946140 -130450) (592040 6870) (592040 89370) (670500 114860) (718990 48120))
CPD-709 (5α)-campestan-3-one DISPLAY-COORDS-2D ((306240 89370) (234800 130620) (306240 254380) (449130 254380) (520580 213130) (520580 130620) (449130 89370) (520580 -34380) (449130 6870) (670490 -18620) (782560 -107270) (833730 -42570) (1048170 -1820) (936110 86840) (966550 10160) (377690 130620) (377690 48120) (592030 -75630) (915360 -54550) (945800 -131220) (700940 -95300) (649750 -160000) (234800 213130) (163360 254380) (377690 213130) (592030 89370) (592030 6870) (670490 114860) (718980 48120)) ((306250 89370) (234800 130620) (306250 254380) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18620) (782570 -107270) (833750 -42570) (1048190 -1820) (936130 86840) (966570 10160) (377700 130620) (377700 48120) (592040 -75630) (915380 -54550) (945820 -131220) (700950 -95300) (649760 -160000) (234800 213130) (163360 254380) (377700 213130) (377700 295630) (592040 89370) (592040 6870) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((27 26 1) (29 10 1) (28 29 1) (27 10 1) (26 28 1) (23 24 2) (21 22 1 :DOWN) (19 20 1 :UP) (27 18 1 :UP) (16 17 1 :UP) (15 14 1) (13 15 1) (19 15 1) (19 12 1) (11 12 1) (11 21 1) (21 10 1) (8 27 1) (8 9 1) (9 7 1) (7 6 1) (6 26 1) (5 6 1) (4 5 1) (25 4 1) (16 25 1) (7 16 1) (25 3 1 :UP) (23 3 1) (2 23 1) (1 16 1) (1 2 1)) ((28 27 1) (30 10 1) (29 30 1) (28 10 1) (27 29 1) (25 26 1 :DOWN) (23 24 2) (21 22 1 :DOWN) (19 20 1 :UP) (28 18 1 :UP) (16 17 1 :UP) (15 14 1) (13 15 1) (19 15 1) (19 12 1) (11 12 1) (11 21 1) (21 10 1) (8 28 1) (8 9 1) (9 7 1) (7 6 1) (6 27 1) (5 6 1) (4 5 1) (25 4 1) (16 25 1) (7 16 1) (3 25 1) (23 3 1) (2 23 1) (1 16 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C O C C C C C) (C C C C C C C C C C C C C C C C C C C C C C C O C H C C C C)
CPD-710 campestanol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (78172 -10833) (83351 -4411) (104832 -539) (93710 8432) (96682 736) (37769 13062) (37769 4812) (59203 -7563) (91502 -5686) (94474 -13382) (70021 -9558) (64841 -15980) (23480 21313) (16336 25438) (37769 21313) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (78173 -10833) (83352 -4411) (104833 -539) (93711 8432) (96683 736) (37770 13062) (37770 4812) (59204 -7563) (91503 -5686) (94475 -13382) (70022 -9558) (64842 -15980) (23480 21313) (16336 25438) (37770 21313) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((27 26 1) (29 10 1) (28 29 1) (27 10 1) (26 28 1) (23 24 1 :UP) (21 22 1 :DOWN) (19 20 1 :UP) (27 18 1 :UP) (16 17 1 :UP) (15 14 1) (13 15 1) (19 15 1) (19 12 1) (11 12 1) (11 21 1) (21 10 1) (8 27 1) (8 9 1) (9 7 1) (7 6 1) (6 26 1) (5 6 1) (4 5 1) (25 4 1) (16 25 1) (7 16 1) (25 3 1 :UP) (23 3 1) (2 23 1) (1 16 1) (1 2 1)) ((28 27 1) (30 10 1) (29 30 1) (28 10 1) (27 29 1) (25 26 1 :DOWN) (23 24 1 :UP) (21 22 1 :DOWN) (19 20 1 :UP) (28 18 1 :UP) (16 17 1 :UP) (15 14 1) (13 15 1) (19 15 1) (19 12 1) (11 12 1) (11 21 1) (21 10 1) (8 28 1) (8 9 1) (9 7 1) (7 6 1) (6 27 1) (5 6 1) (4 5 1) (25 4 1) (16 25 1) (7 16 1) (3 25 1) (23 3 1) (2 23 1) (1 16 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C O C C C C C) (C C C C C C C C C C C C C C C C C C C C C C C O C H C C C C)
CPD-711 (6α)-hydroxycampestanol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (78562 -10328) (83449 -3683) (104736 1143) (93226 9610) (96537 2053) (37770 13062) (37770 4812) (59204 -7563) (91649 -4593) (94961 -12149) (70362 -9418) (65474 -16064) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (59204 8937) (59204 687) (67050 11486) (71899 4812)) ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (78562 -10328) (83449 -3683) (104736 1143) (93226 9610) (96537 2053) (37770 13062) (37770 4812) (59204 -7563) (91649 -4593) (94961 -12149) (70362 -9418) (65474 -16064) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((28 27 1) (30 9 1) (29 30 1) (28 9 1) (27 29 1) (25 26 1 :DOWN) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (28 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (10 11 1) (10 20 1) (20 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 1) (25 4 1) (24 25 1) (15 24 1) (6 15 1) (24 3 1 :UP) (22 3 1) (2 22 1) (1 15 1) (1 2 1)) ((29 28 1) (31 9 1) (30 31 1) (29 9 1) (28 30 1) (25 26 1 :DOWN) (24 27 1 :DOWN) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (29 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (10 11 1) (10 20 1) (20 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 1) (5 28 1) (4 5 1) (25 4 1) (24 25 1) (15 24 1) (6 15 1) (3 24 1) (22 3 1) (2 22 1) (1 15 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C O C C O C C C C) (C C C C C C C C C C C C C C C C C C C C C C O C C O H C C C C)
CPD-712 6-deoxocathasterone DISPLAY-COORDS-2D ((306240 89370) (234790 130620) (306240 254370) (449130 254370) (520570 213120) (520570 130620) (449130 89370) (520570 -34380) (449130 6870) (670480 -18620) (834010 -40560) (1047920 2820) (934780 90090) (966160 13800) (377690 130620) (377690 48120) (592020 -75630) (915770 -51530) (947160 -127830) (701870 -94920) (651480 -160250) (234790 213120) (163360 254370) (377690 213120) (783640 -105890) (815020 -182180) (592020 89370) (592020 6870) (670480 114860) (718970 48120)) ((306250 89370) (234800 130620) (306250 254380) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18620) (834030 -40560) (1047950 2820) (934810 90090) (966190 13800) (377700 130620) (377700 48120) (592040 -75630) (915800 -51530) (947190 -127830) (701890 -94920) (651500 -160250) (234800 213130) (163360 254380) (377700 213130) (783660 -105890) (815040 -182190) (377700 295630) (592040 89370) (592040 6870) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((28 27 1) (30 10 1) (29 30 1) (28 10 1) (27 29 1) (25 26 1 :UP) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (28 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (25 11 1) (25 20 1) (20 10 1) (8 28 1) (8 9 1) (9 7 1) (7 6 1) (6 27 1) (5 6 1) (4 5 1) (24 4 1) (15 24 1) (7 15 1) (24 3 1 :UP) (22 3 1) (2 22 1) (1 15 1) (1 2 1)) ((29 28 1) (31 10 1) (30 31 1) (29 10 1) (28 30 1) (25 26 1 :UP) (24 27 1 :DOWN) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (29 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (25 11 1) (25 20 1) (20 10 1) (8 29 1) (8 9 1) (9 7 1) (7 6 1) (6 28 1) (5 6 1) (4 5 1) (24 4 1) (15 24 1) (7 15 1) (3 24 1) (22 3 1) (2 22 1) (1 15 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C O C C O C C C C) (C C C C C C C C C C C C C C C C C C C C C C O C C O H C C C C)
CPD-713 6-oxocampestanol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (306250 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670490 -18620) (780390 -109960) (833120 -46510) (1048470 -10950) (938590 80380) (967170 2990) (377700 130620) (377700 48120) (592040 -75630) (914430 -60460) (943010 -137850) (699070 -96010) (646350 -159460) (234800 213130) (163360 254380) (377700 213130) (449140 254380) (449140 336880) (592040 89370) (592040 6870) (670490 114860) (718980 48120)) ((306250 89370) (234800 130620) (306250 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18620) (780400 -109960) (833130 -46510) (1048480 -10950) (938600 80380) (967180 2990) (377700 130620) (377700 48120) (592040 -75630) (914440 -60460) (943020 -137850) (699080 -96010) (646350 -159460) (234800 213130) (163360 254380) (377700 213130) (449140 254380) (449140 336880) (377700 295630) (592040 89370) (592040 6870) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((28 27 1) (30 9 1) (29 30 1) (28 9 1) (27 29 1) (25 26 2) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (28 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (10 11 1) (10 20 1) (20 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 1) (25 4 1) (24 25 1) (15 24 1) (6 15 1) (24 3 1 :UP) (22 3 1) (2 22 1) (1 15 1) (1 2 1)) ((29 28 1) (31 9 1) (30 31 1) (29 9 1) (28 30 1) (25 26 2) (24 27 1 :DOWN) (22 23 1 :UP) (20 21 1 :DOWN) (18 19 1 :UP) (29 17 1 :UP) (15 16 1 :UP) (14 13 1) (12 14 1) (18 14 1) (18 11 1) (10 11 1) (10 20 1) (20 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 1) (5 28 1) (4 5 1) (25 4 1) (24 25 1) (15 24 1) (6 15 1) (3 24 1) (22 3 1) (2 22 1) (1 15 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C O C C O C C C C) (C C C C C C C C C C C C C C C C C C C C C C O C C O H C C C C)
CPD-714 cathasterone DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (83454 -3628) (104724 1269) (93185 9697) (96522 2152) (37769 13062) (37769 4812) (59203 -7563) (91657 -4510) (94993 -12056) (70386 -9407) (65520 -16070) (23480 21313) (16336 25438) (37769 21313) (44913 25438) (44913 33687) (78589 -10290) (81926 -17835) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (83455 -3628) (104726 1269) (93187 9697) (96524 2152) (37770 13062) (37770 4812) (59204 -7563) (91658 -4510) (94995 -12056) (70387 -9407) (65521 -16070) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (78590 -10290) (81927 -17835) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((29 28 1) (31 9 1) (30 31 1) (29 9 1) (28 30 1) (26 27 1 :UP) (24 25 2) (21 22 1 :UP) (19 20 1 :DOWN) (17 18 1 :UP) (29 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 10 1) (26 10 1) (26 19 1) (19 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 1) (5 28 1) (4 5 1) (24 4 1) (23 24 1) (14 23 1) (6 14 1) (23 3 1 :UP) (21 3 1) (2 21 1) (1 14 1) (1 2 1)) ((30 29 1) (32 9 1) (31 32 1) (30 9 1) (29 31 1) (26 27 1 :UP) (24 25 2) (23 28 1 :DOWN) (21 22 1 :UP) (19 20 1 :DOWN) (17 18 1 :UP) (30 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 10 1) (26 10 1) (26 19 1) (19 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (24 4 1) (23 24 1) (14 23 1) (6 14 1) (3 23 1) (21 3 1) (2 21 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C O C C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C C O C C O C O H C C C C)
CPD-715 6-deoxoteasterone DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (30624 25437) (44913 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1862) (104678 1774) (93027 10047) (96465 2547) (37769 13062) (37769 4812) (59202 -7563) (91688 -4180) (95126 -11679) (70486 -9362) (65710 -16089) (23479 21312) (16336 25437) (37769 21312) (78700 -10134) (82138 -17633) (83475 -3407) (80038 4092) (59202 8937) (59202 687) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104681 1774) (93030 10047) (96468 2547) (37770 13062) (37770 4812) (59204 -7563) (91691 -4180) (95129 -11679) (70488 -9362) (65712 -16089) (23480 21313) (16336 25438) (37770 21313) (78702 -10134) (82140 -17634) (83477 -3407) (80040 4092) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((29 28 1) (31 10 1) (30 31 1) (29 10 1) (28 30 1) (26 27 1 :UP) (24 25 1 :UP) (21 22 1 :UP) (19 20 1 :DOWN) (17 18 1 :UP) (29 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 29 1) (8 9 1) (9 7 1) (7 6 1) (6 28 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (23 3 1 :UP) (21 3 1) (2 21 1) (1 14 1) (1 2 1)) ((30 29 1) (32 10 1) (31 32 1) (30 10 1) (29 31 1) (26 27 1 :UP) (24 25 1 :UP) (23 28 1 :DOWN) (21 22 1 :UP) (19 20 1 :DOWN) (17 18 1 :UP) (30 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 30 1) (8 9 1) (9 7 1) (7 6 1) (6 29 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (3 23 1) (21 3 1) (2 21 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C O C C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C C O C C O C O H C C C C)
CPD-716 teasterone DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104776 578) (93394 9216) (96592 1611) (37770 13062) (37770 4812) (59204 -7563) (91604 -4961) (94802 -12566) (70248 -9467) (65261 -16039) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (78434 -10500) (81632 -18105) (83420 -3928) (80222 3677) (59204 8937) (59204 687) (67050 11486) (71899 4812)) ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104777 578) (93395 9216) (96593 1611) (37770 13062) (37770 4812) (59204 -7563) (91605 -4961) (94803 -12566) (70248 -9467) (65261 -16039) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (78434 -10500) (81632 -18105) (83420 -3928) (80222 3677) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((30 29 1) (32 9 1) (31 32 1) (30 9 1) (29 31 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (20 21 1 :UP) (18 19 1 :DOWN) (16 17 1 :UP) (30 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (22 3 1 :UP) (20 3 1) (2 20 1) (1 13 1) (1 2 1)) ((31 30 1) (33 9 1) (32 33 1) (31 9 1) (30 32 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (22 29 1 :DOWN) (20 21 1 :UP) (18 19 1 :DOWN) (16 17 1 :UP) (31 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 31 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (3 22 1) (20 3 1) (2 20 1) (1 13 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C O C C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C O C C O C O C O H C C C C)
CPD-717 3-dehydro-6-deoxoteasterone DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (30624 25437) (44913 25437) (52058 21312) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67048 -1862) (104599 2525) (92785 10563) (96372 3133) (37769 13062) (37769 4812) (59203 -7563) (91731 -3688) (95318 -11117) (70635 -9292) (65994 -16113) (23479 21312) (16336 25437) (37769 21312) (78863 -9900) (82450 -17329) (83503 -3079) (79916 4350) (59203 8937) (59203 687) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104601 2525) (92787 10563) (96374 3133) (37770 13062) (37770 4812) (59204 -7563) (91733 -3688) (95320 -11117) (70637 -9292) (65996 -16113) (23480 21313) (16336 25438) (37770 21313) (78865 -9900) (82452 -17329) (83505 -3079) (79918 4350) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((29 28 1) (31 10 1) (30 31 1) (29 10 1) (28 30 1) (26 27 1 :UP) (24 25 1 :UP) (21 22 2) (19 20 1 :DOWN) (17 18 1 :UP) (29 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 29 1) (8 9 1) (9 7 1) (7 6 1) (6 28 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (23 3 1 :UP) (21 3 1) (2 21 1) (1 14 1) (1 2 1)) ((30 29 1) (32 10 1) (31 32 1) (30 10 1) (29 31 1) (26 27 1 :UP) (24 25 1 :UP) (23 28 1 :DOWN) (21 22 2) (19 20 1 :DOWN) (17 18 1 :UP) (30 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 30 1) (8 9 1) (9 7 1) (7 6 1) (6 29 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (3 23 1) (21 3 1) (2 21 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C O C C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C C O C C O C O H C C C C)
CPD-718 3-dehydroteasterone DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (30624 25437) (52058 21312) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67048 -1862) (104765 712) (93353 9310) (96578 1716) (37769 13062) (37769 4812) (59203 -7563) (91614 -4873) (94839 -12467) (70273 -9456) (65309 -16045) (23479 21312) (16336 25437) (37769 21312) (44913 25437) (44913 33687) (78462 -10459) (81687 -18053) (83425 -3870) (80200 3724) (59203 8937) (59203 687) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104768 712) (93355 9310) (96580 1716) (37770 13062) (37770 4812) (59204 -7563) (91616 -4873) (94841 -12467) (70275 -9456) (65311 -16045) (23480 21313) (16336 25438) (37770 21313) (44914 25438) (44914 33688) (78464 -10459) (81689 -18053) (83427 -3870) (80202 3724) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((30 29 1) (32 9 1) (31 32 1) (30 9 1) (29 31 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (20 21 2) (18 19 1 :DOWN) (16 17 1 :UP) (30 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (22 3 1 :UP) (20 3 1) (2 20 1) (1 13 1) (1 2 1)) ((31 30 1) (33 9 1) (32 33 1) (31 9 1) (30 32 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (22 29 1 :DOWN) (20 21 2) (18 19 1 :DOWN) (16 17 1 :UP) (31 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 31 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (3 22 1) (20 3 1) (2 20 1) (1 13 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C O C C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C O C C O C O C O H C C C C)
CPD-719 typhasterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (306250 254380) (520580 213130) (520580 130620) (449130 89370) (520580 -34380) (449130 6870) (670490 -18620) (1048190 -2290) (936250 86500) (966580 9790) (377690 130620) (377690 48120) (592030 -75630) (915330 -54850) (945670 -131570) (700840 -95340) (649570 -159980) (234800 213130) (163360 254380) (377690 213130) (449130 254380) (449130 336870) (782450 -107410) (812800 -184130) (833710 -42780) (803370 33940) (592030 89370) (592030 6870) (670490 114860) (718980 48120)) ((306250 89370) (234800 130620) (306250 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18620) (1048210 -2290) (936260 86500) (966600 9790) (377700 130620) (377700 48120) (592040 -75630) (915340 -54850) (945680 -131570) (700850 -95340) (649580 -159980) (234800 213130) (163360 254380) (377700 213130) (449140 254380) (449140 336880) (782460 -107410) (812810 -184130) (833720 -42780) (803380 33940) (377700 295630) (592040 89370) (592040 6870) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((30 29 1) (32 9 1) (31 32 1) (30 9 1) (29 31 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (20 21 1 :DOWN) (18 19 1 :DOWN) (16 17 1 :UP) (30 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (22 3 1 :UP) (20 3 1) (2 20 1) (1 13 1) (1 2 1)) ((31 30 1) (33 9 1) (32 33 1) (31 9 1) (30 32 1) (27 28 1 :UP) (25 26 1 :UP) (23 24 2) (22 29 1 :DOWN) (20 21 1 :DOWN) (18 19 1 :DOWN) (16 17 1 :UP) (31 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 27 1) (25 27 1) (25 18 1) (18 9 1) (7 31 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (23 4 1) (22 23 1) (13 22 1) (6 13 1) (3 22 1) (20 3 1) (2 20 1) (1 13 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C O C C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C O C C O C O C O H C C C C)
CPD-720 6-deoxotyphasterol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (104286 4674) (92030 12021) (96037 4810) (37770 13062) (37770 4812) (59203 -7563) (91796 -2267) (95804 -9478) (71057 -9073) (66815 -16150) (23480 21313) (16336 25438) (37770 21313) (79306 -9208) (83314 -16419) (83547 -2132) (79539 5079) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104287 4674) (92031 12021) (96038 4810) (37770 13062) (37770 4812) (59204 -7563) (91797 -2267) (95805 -9478) (71058 -9073) (66816 -16150) (23480 21313) (16336 25438) (37770 21313) (79307 -9208) (83315 -16419) (83548 -2132) (79540 5079) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((29 28 1) (31 10 1) (30 31 1) (29 10 1) (28 30 1) (26 27 1 :UP) (24 25 1 :UP) (21 22 1 :DOWN) (19 20 1 :DOWN) (17 18 1 :UP) (29 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 29 1) (8 9 1) (9 7 1) (7 6 1) (6 28 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (23 3 1 :UP) (21 3 1) (2 21 1) (1 14 1) (1 2 1)) ((30 29 1) (32 10 1) (31 32 1) (30 10 1) (29 31 1) (26 27 1 :UP) (24 25 1 :UP) (23 28 1 :DOWN) (21 22 1 :DOWN) (19 20 1 :DOWN) (17 18 1 :UP) (30 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (17 13 1) (17 26 1) (24 26 1) (24 19 1) (19 10 1) (8 30 1) (8 9 1) (9 7 1) (7 6 1) (6 29 1) (5 6 1) (4 5 1) (23 4 1) (14 23 1) (7 14 1) (3 23 1) (21 3 1) (2 21 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C O C C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C C O C C O C O H C C C C)
CPD-723 6-deoxocastasterone DISPLAY-COORDS-2D ((30625 8937) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104157 5375) (91765 12489) (95908 5354) (37770 13062) (37770 4812) (59204 -7563) (91800 -1801) (95943 -8935) (71193 -8996) (67086 -16152) (23480 21313) (16336 25438) (37770 21313) (79443 -8976) (83586 -16110) (83550 -1821) (79407 5313) (23480 13062) (16335 8937) (59204 8937) (59204 687) (67050 11486) (71899 4812)) ((30625 8937) (30625 25438) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104157 5375) (91765 12489) (95908 5354) (37770 13062) (37770 4812) (59204 -7563) (91800 -1801) (95943 -8935) (71193 -8996) (67086 -16152) (23480 21313) (16336 25438) (37770 21313) (79443 -8976) (83586 -16110) (83550 -1821) (79407 5313) (23480 13062) (16335 8937) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((30 29 1) (32 9 1) (31 32 1) (30 9 1) (29 31 1) (27 28 1 :DOWN) (25 26 1 :UP) (23 24 1 :UP) (20 21 1 :DOWN) (18 19 1 :DOWN) (16 17 1 :UP) (30 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 25 1) (23 25 1) (23 18 1) (18 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 1) (3 4 1) (22 3 1) (13 22 1) (6 13 1) (22 2 1 :UP) (20 2 1) (27 20 1) (1 13 1) (1 27 1)) ((31 30 1) (33 9 1) (32 33 1) (31 9 1) (30 32 1) (27 28 1 :DOWN) (25 26 1 :UP) (23 24 1 :UP) (22 29 1 :DOWN) (20 21 1 :DOWN) (18 19 1 :DOWN) (16 17 1 :UP) (31 15 1 :UP) (13 14 1 :UP) (12 11 1) (10 12 1) (16 12 1) (16 25 1) (23 25 1) (23 18 1) (18 9 1) (7 31 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (3 4 1) (22 3 1) (13 22 1) (6 13 1) (2 22 1) (20 2 1) (27 20 1) (1 13 1) (1 27 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C O C C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C C O C C O C O C O H C C C C)
CPD-724 6α-hydroxy-castasterone DISPLAY-COORDS-2D ((30625 8937) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104438 3746) (92369 11395) (96195 4086) (37770 13062) (37770 4812) (59204 -7563) (91779 -2883) (95606 -10191) (70877 -9171) (66461 -16139) (23480 21313) (16336 25438) (37770 21313) (79120 -9511) (82947 -16819) (83536 -2543) (79709 4766) (23480 13062) (16335 8937) (44914 25438) (44914 33688) (59204 8937) (59204 687) (67050 11486) (71899 4812)) ((30625 8937) (30625 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (104438 3746) (92369 11395) (96195 4086) (37770 13062) (37770 4812) (59204 -7563) (91779 -2883) (95606 -10191) (70877 -9171) (66461 -16139) (23480 21313) (16336 25438) (37770 21313) (79120 -9511) (82947 -16819) (83536 -2543) (79709 4766) (23480 13062) (16335 8937) (44914 25438) (44914 33688) (37770 29563) (59204 8937) (59204 687) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((31 30 1) (33 8 1) (32 33 1) (31 8 1) (30 32 1) (28 29 1 :DOWN) (26 27 1 :DOWN) (24 25 1 :UP) (22 23 1 :UP) (19 20 1 :DOWN) (17 18 1 :DOWN) (15 16 1 :UP) (31 14 1 :UP) (12 13 1 :UP) (11 10 1) (9 11 1) (15 11 1) (15 24 1) (22 24 1) (22 17 1) (17 8 1) (6 31 1) (6 7 1) (7 5 1) (5 4 1) (4 30 1) (3 4 1) (28 3 1) (21 28 1) (12 21 1) (5 12 1) (21 2 1 :UP) (19 2 1) (26 19 1) (1 12 1) (1 26 1)) ((32 31 1) (34 8 1) (33 34 1) (32 8 1) (31 33 1) (28 29 1 :DOWN) (26 27 1 :DOWN) (24 25 1 :UP) (22 23 1 :UP) (21 30 1 :DOWN) (19 20 1 :DOWN) (17 18 1 :DOWN) (15 16 1 :UP) (32 14 1 :UP) (12 13 1 :UP) (11 10 1) (9 11 1) (15 11 1) (15 24 1) (22 24 1) (22 17 1) (17 8 1) (6 32 1) (6 7 1) (7 5 1) (5 4 1) (4 31 1) (3 4 1) (28 3 1) (21 28 1) (12 21 1) (5 12 1) (2 21 1) (19 2 1) (26 19 1) (1 12 1) (1 26 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C O C O C O C O C C C C) (C C C C C C C C C C C C C C C C C C C O C C O C O C O C O H C C C C)
CPD-8134 24-epi-campesterol DISPLAY-COORDS-2D ((24287 -5977) (16185 -4422) (10787 -10660) (13481 3373) (18880 9612) (5379 4928) (2675 12722) (-5427 14278) (-10825 8039) (-8131 22072) (-3414 28841) (-8394 35418) (-16189 32714) (-16026 24466) (-23087 20201) (-30312 24184) (-30475 32432) (-23413 36697) (-23577 44946) (-30801 48929) (-37863 44663) (-37700 36415) (-44762 32150) (-51987 36133) (-52150 44381) (-45088 48646) (-59375 48364) (-37537 28167) (-15296 16280)) ((-2.4063 -1.2938) (-3.1207 -0.8813) (-3.1207 -0.0562) (-2.4063 0.3563) (-1.6918 -0.0562) (-0.9773 0.3563) (-0.2629 -0.0562) (-0.2629 -0.8813) (-0.9773 -1.2938) (-0.2629 -2.5313) (-0.9773 -2.1188) (0.4516 -2.1188) (0.4516 -1.2938) (1.2362 -1.0389) (1.7211 -1.7063) (1.5718 -3.1274) (1.2362 -2.3737) (2.8772 -2.5462) (2.3923 -3.2136) (3.6977 -2.6324) (4.0332 -3.3861) (4.1826 -1.9649) (3.847 -1.2113) (5.0031 -2.0512) (1.0869 -3.7949) (0.5378 -2.9393) (-1.6918 -0.8813) (-1.6918 -1.7063) (-3.8352 0.3563))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (2 4 1) (4 5 1 :DOWN) (4 6 1) (6 7 1) (7 8 1) (8 9 1 :DOWN) (8 10 1) (10 11 1 :UP) (11 12 1) (13 12 1 :UP) (13 14 1) (10 14 1) (14 15 1) (15 16 1) (17 16 1 :UP) (17 18 1) (13 18 1) (18 19 1 :DOWN) (19 20 1) (20 21 2) (21 22 1) (17 22 1) (22 23 1) (23 24 1) (24 25 1) (25 26 1) (21 26 1) (25 27 1 :UP) (22 28 1 :UP) (14 29 1 :UP)) ((3 29 1 :UP) (27 28 1 :UP) (12 26 1 :UP) (16 25 1 :DOWN) (22 24 1) (22 23 1) (20 22 1) (20 21 1 :DOWN) (18 20 1) (17 15 1) (18 19 1) (16 19 1) (16 17 1) (12 13 1) (14 15 1) (13 14 1) (17 12 1) (10 12 1) (10 11 1) (11 9 1) (9 8 1) (8 13 1) (7 8 1) (6 7 1) (5 6 2) (27 5 1) (9 27 1) (4 5 1) (3 4 1) (2 3 1) (1 27 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C O C C) (C C C C C C C C C C C C C C C C C C C C C C C C C C C C O)
CPD-204 gibberellin A8 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-49602 -18250) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-49602 -18250) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 25 1 :UP) (25 26 2) (11 25 1) (2 24 1 :UP) (3 23 1 :UP) (21 19 1 :DOWN) (20 18 1) (19 20 1) (17 18 1) (21 17 1) (22 16 2) (22 15 1) (14 22 1) (17 15 1) (14 13 1 :UP) (7 12 1 :DOWN) (8 10 2) (8 9 1) (20 9 1) (7 8 1) (7 6 1) (7 4 1) (4 5 1) (20 6 1 :DOWN) (18 5 1 :DOWN) (14 21 1) (3 14 1) (2 3 1) (17 1 1 :UP) (2 1 1)) ((21 27 1 :UP) (27 28 2) (13 27 1) (2 26 1 :UP) (3 25 1 :UP) (21 23 1) (22 20 1) (21 22 1) (20 19 1) (19 23 1) (24 18 2) (24 17 1) (16 24 1 :DOWN) (19 17 1 :DOWN) (16 15 1 :UP) (9 14 1) (10 12 2) (10 11 1) (22 11 1 :UP) (9 10 1 :UP) (8 9 1) (6 9 1) (6 7 1) (22 8 1) (7 20 1) (20 5 1 :UP) (23 4 1 :UP) (16 23 1) (3 16 1) (2 3 1) (1 19 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C O O C C O O C C C C C C O O C O) (C C C H H C C C C C C C O O C C O O C C C C C C O O C O)
CPD-229 GA8-catabolite ATOM-CHARGES ((19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-49602 -1750) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-49602 -1750) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 25 1 :UP) (25 26 2) (19 25 1) (4 23 1 :DOWN) (23 24 2) (15 23 1) (3 22 1 :UP) (2 21 2) (10 20 1 :DOWN) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (6 16 1 :DOWN) (11 14 2) (11 13 1) (12 13 1 :UP) (10 11 1 :UP) (9 10 1) (7 10 1) (7 8 1) (12 9 1) (8 6 1) (4 5 1 :UP) (4 17 1) (3 4 1) (2 3 1) (1 16 2) (1 2 1)) ((20 27 1 :UP) (27 28 2) (21 27 1) (4 25 1 :DOWN) (25 26 2) (17 25 1) (3 24 1 :UP) (2 23 2) (12 22 1) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 2) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O O O C O C O) (C C C C C H H C C C C C C C C C O C C C O O O O C O C O)
CPD-236 GA29 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -18250) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -18250) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 24 1 :UP) (24 25 2) (11 24 1) (2 23 1 :UP) (21 19 1 :DOWN) (20 18 1) (19 20 1) (17 18 1) (21 17 1) (22 16 2) (22 15 1) (14 22 1) (17 15 1) (14 13 1 :UP) (7 12 1 :DOWN) (8 10 2) (8 9 1) (20 9 1) (7 8 1) (7 6 1) (7 4 1) (4 5 1) (20 6 1 :DOWN) (18 5 1 :DOWN) (14 21 1) (14 3 1) (2 3 1) (17 1 1 :UP) (2 1 1)) ((21 26 1 :UP) (26 27 2) (13 26 1) (2 25 1 :UP) (21 23 1) (22 20 1) (21 22 1) (20 19 1) (19 23 1) (24 18 2) (24 17 1) (16 24 1 :DOWN) (19 17 1 :DOWN) (16 15 1 :UP) (9 14 1) (10 12 2) (10 11 1) (22 11 1 :UP) (9 10 1 :UP) (8 9 1) (6 9 1) (6 7 1) (22 8 1) (7 20 1) (20 5 1 :UP) (23 4 1 :UP) (16 23 1) (3 16 1) (2 3 1) (1 19 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C O O C C O O C C C C C C O C O) (C C C H H C C C C C C C O O C C O O C C C C C C O C O)
CPD-251 GA29-catabolite ATOM-CHARGES ((19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 24 1 :UP) (24 25 2) (19 24 1) (4 22 1 :DOWN) (22 23 2) (15 22 1) (2 21 2) (10 20 1 :DOWN) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (6 16 1 :DOWN) (11 14 2) (11 13 1) (12 13 1 :UP) (10 11 1 :UP) (9 10 1) (7 10 1) (7 8 1) (12 9 1) (8 6 1) (4 5 1 :UP) (4 17 1) (3 4 1) (2 3 1) (1 16 2) (1 2 1)) ((20 26 1 :UP) (26 27 2) (21 26 1) (4 24 1 :DOWN) (24 25 2) (17 24 1) (2 23 2) (12 22 1) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 2) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O O C O C O) (C C C C C H H C C C C C C C C C O C C C O O O C O C O)
CPD-475 GA110 ATOM-CHARGES ((20 -1) (16 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((24 25 2) (20 24 1) (22 23 2) (16 22 1) (19 24 1 :UP) (4 22 1 :DOWN) (2 21 1 :UP) (7 13 1) (18 17 1 :DOWN) (19 13 1) (18 19 1) (17 7 1) (12 15 2) (12 14 1) (13 14 1) (11 12 1) (11 10 1 :UP) (11 8 1) (8 9 1) (13 10 1 :DOWN) (7 9 1 :DOWN) (17 6 1 :DOWN) (4 5 1 :UP) (4 18 1) (4 3 1) (2 3 1) (17 1 1) (2 1 1)) ((26 27 2) (22 26 1) (24 25 2) (18 24 1) (21 26 1 :UP) (4 24 1 :DOWN) (2 23 1 :UP) (9 15 1) (19 20 1) (21 15 1) (20 21 1) (9 19 1) (14 17 2) (14 16 1) (15 16 1 :UP) (13 14 1 :UP) (12 13 1) (10 13 1) (10 11 1) (15 12 1) (11 9 1) (19 6 1 :DOWN) (9 8 1 :UP) (20 7 1 :UP) (4 5 1 :UP) (4 20 1) (3 4 1) (2 3 1) (1 19 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O C C C O O C O C O) (C C C C C C H H C C C C C C C C C O C C C O O C O C O)
CPD-477 GA97 ATOM-CHARGES ((20 -1) (16 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((25 26 2) (20 25 1) (23 24 2) (16 23 1) (19 25 1 :UP) (4 23 1 :DOWN) (2 22 1 :UP) (11 21 1 :DOWN) (7 13 1) (18 17 1 :DOWN) (19 13 1) (18 19 1) (17 7 1) (12 15 2) (12 14 1) (13 14 1) (11 12 1) (11 10 1) (11 8 1) (8 9 1) (13 10 1 :DOWN) (7 9 1 :DOWN) (17 6 1 :DOWN) (4 5 1 :UP) (4 18 1) (4 3 1) (2 3 1) (17 1 1) (2 1 1)) ((27 28 2) (22 27 1) (25 26 2) (18 25 1) (21 27 1 :UP) (4 25 1 :DOWN) (2 24 1 :UP) (13 23 1) (9 15 1) (19 20 1) (21 15 1) (20 21 1) (9 19 1) (14 17 2) (14 16 1) (15 16 1 :UP) (13 14 1 :UP) (12 13 1) (10 13 1) (10 11 1) (15 12 1) (11 9 1) (19 6 1 :DOWN) (9 8 1 :UP) (20 7 1 :UP) (4 5 1 :UP) (4 20 1) (3 4 1) (2 3 1) (1 19 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O C C C O O O C O C O) (C C C C C C H H C C C C C C C C C O C C C O O O C O C O)
CPD-482 GA51 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -18250) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -18250) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 23 1 :UP) (23 24 2) (11 23 1) (2 22 1 :UP) (20 18 1 :DOWN) (19 17 1) (18 19 1) (16 17 1) (20 16 1) (21 15 2) (21 14 1) (13 21 1) (16 14 1) (13 12 1 :UP) (8 10 2) (8 9 1) (19 9 1) (7 8 1) (7 6 1 :UP) (7 4 1) (4 5 1) (19 6 1 :DOWN) (17 5 1 :DOWN) (13 20 1) (13 3 1) (2 3 1) (16 1 1 :UP) (2 1 1)) ((20 25 1 :UP) (25 26 2) (13 25 1) (2 24 1 :UP) (20 22 1) (21 19 1) (20 21 1) (19 18 1) (18 22 1) (23 17 2) (23 16 1) (15 23 1 :DOWN) (18 16 1 :DOWN) (15 14 1 :UP) (10 12 2) (10 11 1) (21 11 1 :UP) (9 10 1 :UP) (8 9 1) (6 9 1) (6 7 1) (21 8 1) (7 19 1) (19 5 1 :UP) (22 4 1 :UP) (15 22 1) (3 15 1) (2 3 1) (1 18 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C O C C O O C C C C C C O C O) (C C C H H C C C C C C C O C C O O C C C C C C O C O)
CPD-498 GA51-catabolite ATOM-CHARGES ((19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 23 1 :UP) (23 24 2) (19 23 1) (4 21 1 :DOWN) (21 22 2) (15 21 1) (2 20 2) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (6 16 1 :DOWN) (11 14 2) (11 13 1) (12 13 1 :UP) (10 11 1 :UP) (9 10 1) (7 10 1) (7 8 1) (12 9 1) (8 6 1) (4 5 1 :UP) (4 17 1) (3 4 1) (2 3 1) (1 16 2) (1 2 1)) ((20 25 1 :UP) (25 26 2) (21 25 1) (4 23 1 :DOWN) (23 24 2) (17 23 1) (2 22 2) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 2) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O C O C O) (C C C C C H H C C C C C C C C C O C C C O O C O C O)
CPD-6203 GA38 ATOM-CHARGES (17 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-49602 -1750) (-31187 5394) (-17772 4520) (-9702 6235) (-39438 -19355) (-47688 -19355)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-49602 -1750) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((23 24 2) (17 23 1) (16 23 1 :UP) (4 22 1 :UP) (3 21 1 :UP) (19 20 1) (9 18 1 :DOWN) (5 11 1) (15 14 1 :DOWN) (16 11 1) (15 16 1) (14 5 1) (10 13 2) (10 12 1) (11 12 1) (9 10 1) (9 8 1) (9 6 1) (6 7 1) (11 8 1 :DOWN) (5 7 1 :DOWN) (14 19 1 :DOWN) (4 15 1) (3 4 1) (3 2 1) (14 1 1) (1 2 1) (20 25 1) (4 25 1) (25 26 2)) ((28 29 2) (21 28 1) (26 27 2) (17 26 1) (20 28 1 :UP) (4 26 1 :DOWN) (3 25 1 :UP) (23 24 1) (12 22 1) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (18 23 1 :DOWN) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C O O C O O C C O C O) (C C C C C H H C C C C C C C C C O C C C O O C O O C O C O)
CPD-6224 GA34 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-49602 -18250) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-49602 -18250) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 24 1 :UP) (24 25 2) (11 24 1) (2 23 1 :UP) (3 22 1 :UP) (20 18 1 :DOWN) (19 17 1) (18 19 1) (16 17 1) (20 16 1) (21 15 2) (21 14 1) (13 21 1) (16 14 1) (13 12 1 :UP) (8 10 2) (8 9 1) (19 9 1) (7 8 1) (7 6 1 :UP) (7 4 1) (4 5 1) (19 6 1 :DOWN) (17 5 1 :DOWN) (13 20 1) (3 13 1) (2 3 1) (16 1 1 :UP) (2 1 1)) ((20 26 1 :UP) (26 27 2) (13 26 1) (2 25 1 :UP) (3 24 1 :UP) (20 22 1) (21 19 1) (20 21 1) (19 18 1) (18 22 1) (23 17 2) (23 16 1) (15 23 1 :DOWN) (18 16 1 :DOWN) (15 14 1 :UP) (10 12 2) (10 11 1) (21 11 1 :UP) (9 10 1 :UP) (8 9 1) (6 9 1) (6 7 1) (21 8 1) (7 19 1) (19 5 1 :UP) (22 4 1 :UP) (15 22 1) (3 15 1) (2 3 1) (1 18 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C O C C O O C C C C C C O O C O) (C C C H H C C C C C C C O C C O O C C C C C C O O C O)
CPD-632 GA34-catabolite ATOM-CHARGES ((19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-49602 -1750) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-49602 -18250) (-49602 -1750) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 24 1 :UP) (24 25 2) (19 24 1) (4 22 1 :DOWN) (22 23 2) (15 22 1) (3 21 1 :UP) (2 20 2) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (6 16 1 :DOWN) (11 14 2) (11 13 1) (12 13 1 :UP) (10 11 1 :UP) (9 10 1) (7 10 1) (7 8 1) (12 9 1) (8 6 1) (4 5 1 :UP) (4 17 1) (3 4 1) (2 3 1) (1 16 2) (1 2 1)) ((20 26 1 :UP) (26 27 2) (21 26 1) (4 24 1 :DOWN) (24 25 2) (17 24 1) (3 23 1 :UP) (2 22 2) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 2) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O O C O C O) (C C C C C H H C C C C C C C C C O C C C O O O C O C O)
CPD-638 GA44 ATOM-CHARGES (25 -1) NIL
DISPLAY-COORDS-2D ((4073 3531) (3358 3119) (3358 2303) (4073 1892) (6912 1892) (7626 2303) (7626 3119) (7461 3943) (6362 3943) (4778 2303) (6912 3531) (4778 3119) (6197 2303) (5493 3531) (6197 3119) (4755 1710) (2543 3293) (4067 4243) (3633 1464) (1858 3652) (8302 3418) (8070 4548) (5495 4514) (6347 5003) (4645 5008)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((10 13 1) (12 10 1 :DOWN) (1 12 1) (12 14 1) (3 4 1) (1 2 1) (2 3 1) (13 5 1 :DOWN) (13 15 1) (14 15 1) (15 11 1 :DOWN) (15 9 1) (6 5 1) (7 6 1) (7 11 1) (7 8 1) (8 9 1) (10 16 1 :DOWN) (1 17 1) (1 18 1 :UP) (19 17 1) (16 19 1) (20 17 2) (7 21 1 :DOWN) (22 8 2) (24 23 2) (25 23 1) (14 23 1 :UP) (10 4 1)) ((1 2 1) (1 18 1) (2 3 1) (3 4 1) (4 19 1) (4 5 1 :UP) (19 6 1 :UP) (8 7 1 :UP) (18 23 1 :DOWN) (10 8 1) (14 11 1) (9 10 1) (9 12 1) (11 12 1) (12 13 1 :UP) (14 15 1 :UP) (13 15 1) (13 16 2) (8 18 1) (19 20 1) (20 14 1) (18 19 1) (8 14 1) (12 22 1) (23 24 1) (17 25 1) (25 26 2) (4 25 1 :DOWN) (21 27 1) (27 28 2) (20 27 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C O O O C C O O) (C C C C C H H C C C C C C C C C O C C C O O C O C O C O)
CPD-695 GA53 ATOM-CHARGES ((20 -1) (16 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 24 1 :UP) (24 25 2) (20 24 1) (4 22 1 :DOWN) (22 23 2) (16 22 1) (11 21 1 :DOWN) (7 13 1) (18 17 1 :DOWN) (19 13 1) (18 19 1) (17 7 1) (12 15 2) (12 14 1) (13 14 1) (11 12 1) (11 10 1) (11 8 1) (8 9 1) (13 10 1 :DOWN) (7 9 1 :DOWN) (17 6 1 :DOWN) (4 5 1 :UP) (4 18 1) (4 3 1) (2 3 1) (17 1 1) (1 2 1)) ((1 2 1) (1 19 1) (2 3 1) (3 4 1) (4 20 1) (4 5 1 :UP) (20 7 1 :UP) (9 8 1 :UP) (19 6 1 :DOWN) (11 9 1) (15 12 1) (10 11 1) (10 13 1) (12 13 1) (13 14 1 :UP) (15 16 1 :UP) (14 16 1) (14 17 2) (9 19 1) (20 21 1) (21 15 1) (19 20 1) (9 15 1) (13 23 1) (18 24 1) (24 25 2) (4 24 1 :DOWN) (22 26 1) (26 27 2) (21 26 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O C C C O O C O C O) (C C C C C C H H C C C C C C C C C O C C C O O C O C O)
CPD-885 GA98 ATOM-CHARGES (18 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35311 12540) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-49602 -18250) (-31187 5394) (-22937 5393) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((25 26 2) (18 25 1) (23 24 2) (17 25 1 :UP) (4 23 1 :DOWN) (2 22 1 :UP) (20 21 1) (10 19 1 :DOWN) (6 12 1) (16 15 1 :DOWN) (17 12 1) (16 17 1) (15 6 1) (11 14 2) (11 13 1) (12 13 1) (10 11 1) (10 9 1) (10 7 1) (7 8 1) (12 9 1 :DOWN) (6 8 1 :DOWN) (15 20 1 :DOWN) (4 5 1 :UP) (4 16 1) (4 3 1) (2 3 1) (15 1 1) (2 1 1)) ((28 29 2) (21 28 1) (26 27 2) (17 26 1) (20 28 1 :UP) (4 26 1 :DOWN) (2 25 1 :UP) (23 24 1) (12 22 1) (8 14 1) (18 19 1) (20 14 1) (19 20 1) (8 18 1) (13 16 2) (13 15 1) (14 15 1 :UP) (12 13 1 :UP) (11 12 1) (9 12 1) (9 10 1) (14 11 1) (10 8 1) (18 23 1 :DOWN) (8 7 1 :UP) (19 6 1 :UP) (4 5 1 :UP) (4 19 1) (3 4 1) (2 3 1) (1 18 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C O O C O O C O C O) (C C C C C H H C C C C C C C C C O C C C O O C O O C O C O)
CPD1F-134 GA9 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-17772 4520) (-9702 6235) (-24043 1270) (-20322 -8425)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 22 1 :UP) (22 23 2) (11 22 1) (20 18 1) (19 17 1) (18 19 1) (16 17 1) (20 16 1) (21 15 2) (21 14 1) (13 21 1 :DOWN) (16 14 1 :DOWN) (13 12 1 :UP) (8 10 2) (8 9 1) (19 9 1 :UP) (7 8 1 :UP) (7 6 1) (7 4 1) (4 5 1) (19 6 1) (17 5 1) (13 20 1) (13 3 1) (2 3 1) (16 1 1) (1 2 1) (20 24 1 :UP) (17 25 1 :UP)) ((1 2 1) (1 18 1) (2 3 1) (3 15 1) (15 22 1) (22 4 1 :UP) (19 5 1 :UP) (7 19 1) (21 8 1) (6 7 1) (6 9 1) (8 9 1) (9 10 1 :UP) (21 11 1 :UP) (10 11 1) (10 12 2) (15 14 1 :UP) (18 16 1 :DOWN) (15 23 1 :DOWN) (23 16 1) (23 17 2) (18 22 1) (19 18 1) (20 21 1) (21 19 1) (20 22 1) (13 24 1) (24 25 2) (20 24 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C O C C O O C C C C C C C O H H) (C C C H H C C C C C C C O C C O O C C C C C C C O)
CPD1F-137 gibberellin A4 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 23 1 :UP) (23 24 2) (11 23 1) (3 22 1 :UP) (20 18 1 :DOWN) (19 17 1) (18 19 1) (16 17 1) (20 16 1) (21 15 2) (21 14 1) (13 21 1) (16 14 1 :DOWN) (13 12 1 :UP) (8 10 2) (8 9 1) (19 9 1) (7 8 1) (7 6 1 :UP) (7 4 1) (4 5 1) (19 6 1 :DOWN) (17 5 1 :DOWN) (13 20 1) (3 13 1) (3 2 1) (16 1 1) (1 2 1)) ((1 2 1) (1 18 1) (2 3 1) (3 15 1) (15 22 1) (22 4 1 :UP) (19 5 1 :UP) (7 19 1) (21 8 1) (6 7 1) (6 9 1) (8 9 1) (9 10 1 :UP) (21 11 1 :UP) (10 11 1) (10 12 2) (15 14 1 :UP) (18 16 1 :DOWN) (15 23 1 :DOWN) (23 16 1) (23 17 2) (18 22 1) (19 18 1) (20 21 1) (21 19 1) (20 22 1) (3 24 1 :UP) (13 25 1) (25 26 2) (20 25 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C O C C O O C C C C C C O C O) (C C C H H C C C C C C C O C C O O C C C C C C O C O)
CPD1F-138 GA12-aldehyde ATOM-CHARGES (16 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-17772 4520) (-31187 5394) (-22937 5394) (-23292 10651)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-17772 4520) (-31187 5394) (-22937 5394) (-23292 10651))
STRUCTURE-BONDS ((19 20 1 :UP) (20 23 2) (4 21 1 :DOWN) (21 22 2) (16 21 1) (7 13 1) (18 17 1 :DOWN) (19 13 1) (18 19 1) (17 7 1) (12 15 2) (12 14 1) (13 14 1) (11 12 1) (11 10 1 :UP) (11 8 1) (8 9 1) (13 10 1 :DOWN) (7 9 1 :DOWN) (17 6 1 :DOWN) (4 5 1 :UP) (4 18 1) (4 3 1) (2 3 1) (17 1 1) (1 2 1)) ((1 2 1) (1 19 1) (2 3 1) (3 4 1) (4 20 1) (4 5 1 :UP) (20 7 1 :UP) (9 8 1 :UP) (19 6 1 :DOWN) (11 9 1) (15 12 1) (10 11 1) (10 13 1) (12 13 1) (13 14 1 :UP) (15 16 1 :UP) (14 16 1) (14 17 2) (9 19 1) (20 21 1) (21 15 1) (19 20 1) (9 15 1) (18 23 1) (23 24 2) (4 23 1 :DOWN) (22 25 2) (21 22 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O C C C C C O O) (C C C C C C H H C C C C C C C C C O C C C C C O O)
CPD1F-139 gibberellin A1 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-49602 -1750) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 24 1 :UP) (24 25 2) (11 24 1) (3 23 1 :UP) (21 19 1 :DOWN) (20 18 1) (19 20 1) (17 18 1) (21 17 1) (22 16 2) (22 15 1) (14 22 1) (17 15 1 :DOWN) (14 13 1 :UP) (7 12 1 :DOWN) (8 10 2) (8 9 1) (20 9 1) (7 8 1) (7 6 1) (7 4 1) (4 5 1) (20 6 1 :DOWN) (18 5 1 :DOWN) (14 21 1) (3 14 1) (3 2 1) (17 1 1) (1 2 1)) ((21 26 1 :UP) (26 27 2) (13 26 1) (3 25 1 :UP) (21 23 1) (22 20 1) (21 22 1) (20 19 1) (19 23 1) (24 18 2) (24 17 1) (16 24 1 :DOWN) (19 17 1 :DOWN) (16 15 1 :UP) (9 14 1) (10 12 2) (10 11 1) (22 11 1 :UP) (9 10 1 :UP) (8 9 1) (6 9 1) (6 7 1) (22 8 1) (7 20 1) (20 5 1 :UP) (23 4 1 :UP) (16 23 1) (3 16 1) (2 3 1) (1 19 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C O O C C O O C C C C C C O C O) (C C C H H C C C C C C C O O C C O O C C C C C C O C O)
CPD1F-140 gibberellin A20 ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-28168 2375) (-23677 -9138) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-10623 -3326) (9086 -10436) (-23292 10651) (2762 -23249) (-35313 6500) (-35313 -1750) (-28168 -22375) (-39450 -14871) (-28168 -14125) (-20322 -16675) (-20322 -3326) (-15473 -10000) (-28168 -5875) (-35678 -8469) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 23 1 :UP) (23 24 2) (11 23 1) (21 19 1 :DOWN) (20 18 1) (19 20 1) (17 18 1) (21 17 1) (22 16 2) (22 15 1) (14 22 1) (17 15 1 :DOWN) (14 13 1 :UP) (7 12 1 :DOWN) (8 10 2) (8 9 1) (20 9 1) (7 8 1) (7 6 1) (7 4 1) (4 5 1) (20 6 1 :DOWN) (18 5 1 :DOWN) (14 21 1) (14 3 1) (2 3 1) (17 1 1) (1 2 1)) ((1 2 1) (1 19 1) (2 3 1) (3 16 1) (16 23 1) (23 4 1 :UP) (20 5 1 :UP) (7 20 1) (22 8 1) (6 7 1) (6 9 1) (8 9 1) (9 10 1 :UP) (22 11 1 :UP) (10 11 1) (10 12 2) (9 14 1) (16 15 1 :UP) (19 17 1 :DOWN) (16 24 1 :DOWN) (24 17 1) (24 18 2) (19 23 1) (20 19 1) (21 22 1) (22 20 1) (21 23 1) (13 25 1) (25 26 2) (21 25 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C O O C C O O C C C C C C C O) (C C C H H C C C C C C C O O C C O O C C C C C C C O)
CPD1F-86 GA17 ATOM-CHARGES ((21 -1) (19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-21023 -26500) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235) (-28168 -22375) (-35313 -26500)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-21023 -26500) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235) (-28168 -22375) (-35313 -26500))
STRUCTURE-BONDS ((16 26 1 :DOWN) (26 27 2) (21 26 1) (18 24 1 :UP) (24 25 2) (19 24 1) (4 22 1 :DOWN) (22 23 2) (15 22 1) (10 20 1 :DOWN) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (16 6 1) (11 14 2) (11 13 1) (12 13 1) (10 11 1) (10 9 1) (10 7 1) (7 8 1) (12 9 1 :DOWN) (6 8 1 :DOWN) (4 5 1 :UP) (4 17 1) (4 3 1) (2 3 1) (16 1 1) (1 2 1)) ((1 2 1) (1 18 1) (2 3 1) (3 4 1) (4 19 1) (4 5 1 :UP) (19 6 1 :UP) (8 7 1 :UP) (10 8 1) (14 11 1) (9 10 1) (9 12 1) (11 12 1) (12 13 1 :UP) (14 15 1 :UP) (13 15 1) (13 16 2) (8 18 1) (19 20 1) (20 14 1) (18 19 1) (8 14 1) (12 22 1) (17 24 1) (24 25 2) (4 24 1 :DOWN) (21 26 1) (26 27 2) (20 26 1 :UP) (23 28 1) (28 29 2) (18 28 1 :DOWN))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O O C O C O C O) (C C C C C H H C C C C C C C C C O C C C O O O C O C O C O)
CPD1F-95 GA12 ATOM-CHARGES ((20 -1) (16 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235) (-24043 1270)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 -22375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((19 23 1 :UP) (23 24 2) (20 23 1) (4 21 1 :DOWN) (21 22 2) (16 21 1) (7 13 1) (18 17 1) (19 13 1) (18 19 1) (17 7 1) (12 15 2) (12 14 1) (13 14 1 :UP) (11 12 1 :UP) (11 10 1) (11 8 1) (8 9 1) (13 10 1) (7 9 1) (17 6 1 :DOWN) (4 5 1 :UP) (4 18 1) (4 3 1) (2 3 1) (17 1 1) (1 2 1) (18 25 1 :UP)) ((1 2 1) (1 19 1) (2 3 1) (3 4 1) (4 20 1) (4 5 1 :UP) (20 7 1 :UP) (9 8 1 :UP) (19 6 1 :DOWN) (11 9 1) (15 12 1) (10 11 1) (10 13 1) (12 13 1) (13 14 1 :UP) (15 16 1 :UP) (14 16 1) (14 17 2) (9 19 1) (20 21 1) (21 15 1) (19 20 1) (9 15 1) (18 23 1) (23 24 2) (4 23 1 :DOWN) (22 25 1) (25 26 2) (21 25 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C O C C C O C O C O H) (C C C C C C H H C C C C C C C C C O C C C O C O C O)
CPD1F-96 GA19 ATOM-CHARGES ((19 -1) (15 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-35313 -1750) (-42457 2375) (-28168 2375) (-23677 -9138) (-20322 -16675) (-8762 -25074) (-16966 -24211) (-7268 -10863) (-3913 -18400) (937 -11725) (-15473 -10000) (-10623 -3326) (9086 -10436) (-35312 12539) (-28168 -14125) (-28168 -5875) (-20322 -3326) (-23292 10651) (2762 -23249) (-28168 -22375) (-35313 -26500) (-31187 5394) (-22937 5394) (-17772 4520) (-9702 6235))
STRUCTURE-BONDS ((18 25 1 :UP) (25 26 2) (19 25 1) (4 23 1 :DOWN) (23 24 2) (15 23 1) (21 22 2) (10 20 1 :DOWN) (6 12 1) (17 16 1 :DOWN) (18 12 1) (17 18 1) (16 6 1) (11 14 2) (11 13 1) (12 13 1) (10 11 1) (10 9 1) (10 7 1) (7 8 1) (12 9 1 :DOWN) (6 8 1 :DOWN) (16 21 1 :DOWN) (4 5 1 :UP) (4 17 1) (4 3 1) (2 3 1) (16 1 1) (1 2 1)) ((1 2 1) (1 18 1) (2 3 1) (3 4 1) (4 19 1) (4 5 1 :UP) (19 6 1 :UP) (8 7 1 :UP) (18 23 1 :DOWN) (10 8 1) (14 11 1) (9 10 1) (9 12 1) (11 12 1) (12 13 1 :UP) (14 15 1 :UP) (13 15 1) (13 16 2) (8 18 1) (19 20 1) (20 14 1) (18 19 1) (8 14 1) (12 22 1) (23 24 2) (17 25 1) (25 26 2) (4 25 1 :DOWN) (21 27 1) (27 28 2) (20 27 1 :UP))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C O C C C O O C O C O C O) (C C C C C H H C C C C C C C C C O C C C O O C O C O C O)
CPD-734 (-)-jasmonate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((12174 -15658) (9729 -1167) (-20370 -3155) (-3912 -1975) (9729 -8087) (4107 -15613) (-11202 -5059) (4367 -4887) (24435 -14487) (-24521 -10681) (-11202 -15353) (-2755 -19545) (17988 -19635) (-22964 -24521) (-20370 -17601)) ((12446 -16008) (9947 -1193) (-20825 -3226) (-3999 -2019) (9947 -8268) (4199 -15962) (-11452 -5172) (4465 -4996) (24981 -14811) (-25069 -10920) (-11452 -15696) (-2817 -19982) (18390 -20074) (-23477 -25069) (-20825 -17995))
HS hydrogen sulfide DISPLAY-COORDS-2D ((-999 -999)) ((-1000 -1000) (995 -1000) (-1000 995))
STRUCTURE-BONDS NIL ((3 1 1) (2 1 1))
STRUCTURE-ATOMS (S) (S H H)
CL- chloride DISPLAY-COORDS-2D (-999 -999) (-1000 -1000)
CPD-7046 S2- DISPLAY-COORDS-2D (-999 -769) (-1219 -938)
HCO3 bicarbonate DISPLAY-COORDS-2D ((-440 -41540) (-75650 -75650) (-440 40960) (75360 -73610)) ((-1000000 -1530) (-1530 -1530) (-1000000 996950) (-1000000 -1000000))
NITRATE nitrate ATOM-CHARGES ((4 -1)) ((4 -1) (3 -1) (1 1))
DISPLAY-COORDS-2D ((-29530 700) (52970 700) (-69140 -71720) (-71720 71480)) ((-41176 980) (73856 980) (-96405 -100000) (-100000 99673))
STRUCTURE-BONDS ((4 1 1) (3 1 2) (2 1 2)) ((4 1 1) (3 1 1) (2 1 2))
NITRITE nitrite DISPLAY-COORDS-2D ((-1939 624) (-4887 -7087) (-7087 7064)) ((-2736 880) (-6896 -10000) (-10000 9968))
S2O3 thiosulfate ATOM-CHARGES ((4 -1)) ((4 -1) (3 -1))
SO3 sulfite DISPLAY-COORDS-2D ((-1660 -962) (-2374 -1375) (-2244 -379) (-836 -962)) ((-1.6605d0 -0.9625d0) (-2.375d0 -1.375d0) (-2.2439d0 -0.3791d0) (-0.8355d0 -0.9625d0))
SULFATE sulfate DISPLAY-COORDS-2D ((825 0) (0 -825) (1650 -825) (825 -1650) (825 -825)) ((1400 0) (0 -1400) (2800 -1400) (1400 -2800) (1400 -1400))
SUPER-OXIDE superoxide DISPLAY-COORDS-2D ((998 1630) (1768 1334)) ((1408 2300) (2495 1883))
Pi phosphate ATOM-CHARGES ((3 -1) (2 -1)) ((4 -1) (3 -1) (2 -1))
DISPLAY-COORDS-2D ((-1400 -1400) (823600 -1400) (-1400 823600) (-1400 -826400) (-826400 -1400)) ((-1660 -1660) (996670 -1660) (-1660 996670) (-1660 -1000000) (-1000000 -1660))
PPI diphosphate ATOM-CHARGES ((7 -1) (6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((-1140 -87050) (86480 -4550) (86480 -169550) (86480 -87050) (-169550 -87050) (-87050 -169550) (168980 -87050) (-87050 -87050) (-87050 -4550)) ((-671 -51342) (51007 -2685) (51007 -100000) (51007 -51342) (-100000 -51342) (-51342 -100000) (99664 -51342) (-51342 -51342) (-51342 -2685))
HG+2 Hg2+ DISPLAY-COORDS-2D (-667 -999) (-688 -1031)
K+ K+ DISPLAY-COORDS-2D (-999 -999) (-1000 -1000)
ZN+2 Zn2+ DISPLAY-COORDS-2D (-999 -545) (-1719 -938)
NA+ Na+ DISPLAY-COORDS-2D (-999 -999) (-1000 -1000)
CA+2 Ca2+ DISPLAY-COORDS-2D (-999 -999) (-1000 -1000)
CD+2 Cd2+ DISPLAY-COORDS-2D (9990 -2796) (7813 -2187)
CU+2 Cu2+ DISPLAY-COORDS-2D (-952 -999) (-1281 -1344)
FE+2 Fe2+ DISPLAY-COORDS-2D (-962 -999) (-1594 -1656)
FE+3 Fe3+ DISPLAY-COORDS-2D (-583 -999) (-875 -1500)
MG+2 Mg2+ DISPLAY-COORDS-2D (-999 -999) (-1000 -1000)
MN+2 Mn2+ DISPLAY-COORDS-2D (-999 -701) (-2094 -1469)
PROTON H+ DISPLAY-COORDS-2D (-1768 -4714) (0.0d0 0.0d0)
TRIMETHYLSULFONIUM trimethyl sulfonium DISPLAY-COORDS-2D ((-1025 -1780) (-7304 3571) (-7045 -7304) (7282 -1780)) ((-1403 -2437) (-10000 4889) (-9645 -10000) (9970 -2437))
ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE all-trans-heptaprenyl diphosphate DISPLAY-COORDS-2D ((-7080 -206250) (-78550 -82500) (278710 -206250) (564510 -206250) (850320 -206230) (1136120 -206230) (1421920 -206230) (1707720 -206230) (2169570 0) (2004580 -1350) (2169540 -165010) (2252040 -83670) (2004570 -166360) (64360 -82500) (350170 -82500) (635970 -82500) (921770 -82490) (1207570 -82490) (1493380 -82490) (1779180 -82480) (135820 -123750) (421620 -123750) (707410 -123750) (993220 -123740) (1279020 -123740) (1564810 -123740) (1850630 -123730) (207270 -82500) (493070 -82500) (778870 -82500) (1064680 -82490) (1350470 -82490) (1636270 -82490) (1922070 -82480) (2087070 -83340) (-7080 -123750) (278710 -123750) (564510 -123750) (850320 -123740) (1136120 -123740) (1421920 -123740) (1707720 -123740) (2169550 -82510) (2004570 -83860)) ((-7080 -206230) (-78540 -82490) (278690 -206230) (564470 -206230) (850260 -206220) (1136040 -206220) (1421820 -206220) (1707600 -206220) (2169410 0) (2004430 -1350) (2169380 -165000) (2251880 -83660) (2004420 -166350) (64360 -82490) (350140 -82490) (635920 -82490) (921700 -82480) (1207480 -82480) (1493270 -82480) (1779050 -82470) (135810 -123740) (421590 -123740) (707360 -123740) (993150 -123730) (1278930 -123730) (1564700 -123730) (1850500 -123720) (207250 -82490) (493030 -82490) (778810 -82490) (1064600 -82480) (1350370 -82480) (1636150 -82480) (1921930 -82470) (2086920 -83330) (-7080 -123740) (278690 -123740) (564470 -123740) (850260 -123730) (1136040 -123730) (1421820 -123730) (1707600 -123730) (2169390 -82500) (2004420 -83850))
ALL-TRANS-HEXAPRENYL-DIPHOSPHATE all-trans-hexaprenyl diphosphate DISPLAY-COORDS-2D ((-75950 -82500) (-4500 -206250) (281300 -206250) (567110 -206240) (852910 -206240) (1138720 -206240) (1424520 -206240) (1886370 0) (1721380 -1350) (1968840 -83670) (1886330 -165010) (1721360 -166360) (66960 -82500) (352760 -82500) (638560 -82490) (924360 -82490) (1210170 -82490) (1495980 -82480) (138410 -123750) (424200 -123750) (710010 -123740) (995810 -123740) (1281620 -123740) (1567430 -123730) (209850 -82500) (495660 -82500) (781470 -82490) (1067270 -82490) (1353070 -82490) (1638870 -82480) (1803870 -83340) (-4500 -123750) (281300 -123750) (567110 -123740) (852910 -123740) (1138720 -123740) (1424520 -123740) (1886350 -82510) (1721370 -83860)) ((-75940 -82490) (-4500 -206230) (281280 -206230) (567070 -206220) (852850 -206220) (1138640 -206220) (1424410 -206220) (1886230 0) (1721250 -1350) (1968690 -83660) (1886190 -165000) (1721230 -166350) (66950 -82490) (352730 -82490) (638510 -82480) (924290 -82480) (1210080 -82480) (1495870 -82470) (138400 -123740) (424170 -123740) (709960 -123730) (995740 -123730) (1281520 -123730) (1567310 -123720) (209830 -82490) (495620 -82490) (781410 -82480) (1067190 -82480) (1352970 -82480) (1638750 -82470) (1803740 -83330) (-4500 -123740) (281280 -123740) (567070 -123730) (852850 -123730) (1138640 -123730) (1424410 -123730) (1886210 -82500) (1721240 -83850))
FARNESYL-PP all-trans-farnesyl diphosphate ATOM-CHARGES ((23 -1) (11 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((-61875 -48290) (-54105 -52381) (26285 -48290) (-54105 -61173) (61671 -48290) (52880 -48290) (2556 -51769) (52880 -57082) (34872 -48290) (9714 -47671) (52880 -39493) (-11558 -51769) (-25877 -51769) (2556 -60560) (-32830 -47671) (43061 -48290) (-18716 -47671) (-47148 -48290) (34872 -57082) (-25877 -60560) (17079 -52381) (-39991 -52177) (34872 -39493) (-4605 -47671)) ((66015 -48302) (58242 -52393) (-22166 -48302) (58242 -61188) (-57561 -48302) (-48767 -48302) (1569 -51781) (-48767 -57097) (-30756 -48302) (-5592 -47683) (-48767 -39502) (15686 -51781) (30008 -51781) (1569 -60575) (36964 -47683) (-38945 -48302) (22847 -47683) (51285 -48302) (-30756 -57097) (30008 -60575) (-12957 -52393) (44125 -52189) (-30756 -39502) (8730 -47683))
GERANYLGERANYL-PP all-trans-geranyl-geranyl diphosphate ATOM-CHARGES ((10 -1) (9 -1) (8 -1)) NIL
DISPLAY-COORDS-2D ((0 -9414) (7721 -22115) (35606 -20872) (63746 -20375) (91879 -20375) (141683 -16886) (123756 -16886) (150397 -8171) (141683 543) (123756 543) (14687 -8916) (42331 -8171) (70713 -7674) (98855 -7674) (21664 -12653) (49547 -12156) (77936 -11658) (106077 -12404) (28389 -8420) (56522 -7674) (84662 -7674) (115289 -8171) (131725 -8171) (7721 -13398) (35606 -12156) (63746 -11658) (91879 -11658) (141683 -8171) (123756 -8171)) ((154693 -9415) (146972 -22115) (119087 -20872) (90946 -20375) (62813 -20375) (13008 -16887) (30936 -16887) (4293 -8172) (13008 543) (30936 543) (140005 -8917) (112361 -8172) (83979 -7675) (55837 -7675) (133030 -12654) (105145 -12157) (76755 -11659) (48614 -12405) (126304 -8421) (98171 -7675) (70029 -7675) (39402 -8172) (22966 -8172) (146972 -13399) (119087 -12157) (90946 -11659) (62813 -11659) (13008 -8172) (30936 -8172))
OCTAPRENYL-DIPHOSPHATE all-trans-octaprenyl diphosphate DISPLAY-COORDS-2D ((-8065000 -8253000) (-918000 -20628000) (27661000 -20628000) (56241004 -20628000) (84822000 -20627000) (113401000 -20627000) (141983008 -20627000) (170562000 -20625998) (199143008 -20625998) (245328000 0) (228953984 -1000) (253579008 -8251000) (245328000 -16501000) (228890992 -16500000) (6226000 -8253000) (34807000 -8253000) (63386000 -8253000) (91967000 -8252000) (120547000 -8252000) (149126992 -8252000) (177707008 -8251000) (206285984 -8251000) (13372000 -12378000) (41951000 -12378000) (70531000 -12378000) (99111000 -12377000) (127693008 -12377000) (156273008 -12377000) (184853008 -12376000) (213432000 -12376000) (20516000 -8253000) (49097000 -8253000) (77677000 -8252000) (106257000 -8252000) (134836992 -8252000) (163416992 -8252000) (191996992 -8251000) (220576992 -8250000) (237078992 -8251000) (-919000 -12378000) (27661000 -12378000) (56241004 -12378000) (84822000 -12377000) (113401000 -12377000) (141982000 -12377000) (170562000 -12376000) (199143008 -12376000) (245328000 -8251000) (228827984 -8251000)) ((-8064000 -8252000) (-918000 -20625998) (27658998 -20625998) (56237000 -20625998) (84816000 -20625000) (113393000 -20625000) (141972000 -20625000) (170548992 -20624002) (199128000 -20624002) (245310000 0) (228936992 -1000) (253560016 -8250000) (245310000 -16500000) (228874000 -16499000) (6226000 -8252000) (34804000 -8252000) (63381000 -8252000) (91960000 -8251000) (120538000 -8251000) (149116000 -8251000) (177694000 -8250000) (206270992 -8250000) (13371000 -12377000) (41948000 -12377000) (70526000 -12377000) (99104000 -12376000) (127683000 -12376000) (156260992 -12376000) (184839008 -12375000) (213416000 -12375000) (20514000 -8252000) (49093000 -8252000) (77671000 -8251000) (106249000 -8251000) (134827008 -8251000) (163404992 -8251000) (191982992 -8250000) (220561008 -8249000) (237061008 -8250000) (-919000 -12377000) (27658998 -12377000) (56237000 -12377000) (84816000 -12376000) (113393000 -12376000) (141970992 -12376000) (170548992 -12375000) (199128000 -12375000) (245310000 -8250000) (228810992 -8250000))
SOLANESYL-PYROPHOSPHATE all-trans-nonaprenyl diphosphate ATOM-CHARGES ((15 -1) (14 -1) (13 -1)) NIL
DISPLAY-COORDS-2D ((-8244 -5439) (-1101 -17814) (27478 -17814) (56058 -17814) (84639 -17814) (113213 -17814) (141794 -17814) (170374 -17814) (198954 -17814) (227529 -17814) (273947 2599) (257370 2634) (273758 -13895) (281961 -5628) (257258 -13860) (6047 -5439) (34626 -5439) (63200 -5439) (91781 -5439) (120361 -5439) (148936 -5439) (177516 -5439) (206096 -5439) (234677 -5439) (13188 -9564) (41768 -9564) (70349 -9564) (98929 -9564) (127503 -9564) (156084 -9564) (184664 -9564) (213239 -9564) (241819 -9564) (20337 -5439) (48910 -5439) (77491 -5439) (106071 -5439) (134651 -5439) (163226 -5439) (191806 -5439) (220387 -5439) (248967 -5439) (265461 -5740) (-1101 -9564) (27478 -9564) (56058 -9564) (84639 -9564) (113213 -9564) (141794 -9564) (170374 -9564) (198954 -9564) (227529 -9564) (273711 -5651) (257211 -5616)) ((290206 -5439) (283063 -17814) (254483 -17814) (225903 -17814) (197322 -17814) (168748 -17814) (140167 -17814) (111587 -17814) (83007 -17814) (54432 -17814) (8014 2599) (24591 2634) (8203 -13895) (0 -5628) (24703 -13860) (275915 -5439) (247335 -5439) (218761 -5439) (190180 -5439) (161600 -5439) (133025 -5439) (104445 -5439) (75865 -5439) (47284 -5439) (268773 -9564) (240193 -9564) (211612 -9564) (183032 -9564) (154458 -9564) (125877 -9564) (97297 -9564) (68722 -9564) (40142 -9564) (261625 -5439) (233051 -5439) (204470 -5439) (175890 -5439) (147310 -5439) (118735 -5439) (90155 -5439) (61574 -5439) (32994 -5439) (16500 -5740) (283063 -9564) (254483 -9564) (225903 -9564) (197322 -9564) (168748 -9564) (140167 -9564) (111587 -9564) (83007 -9564) (54432 -9564) (8250 -5651) (24750 -5616))
PHYTOSPINGOSINE 4-hydroxysphinganine ATOM-CHARGES (2 1) NIL
DISPLAY-COORDS-2D ((0 -1243) (11471 -2072) (12912 -1243) (10045 -1939) (10758 0) (713 -828) (1425 -1243) (2139 -828) (2868 -1243) (3580 -828) (4293 -1243) (5022 -828) (5736 -1243) (6448 -828) (7161 -1243) (7890 -828) (8603 -1243) (12200 -828) (9316 -828) (11471 -1243) (10045 -1243) (10758 -828)) ((0 -2114) (19508 -3524) (21959 -2114) (17082 -3298) (18295 0) (1213 -1409) (2424 -2114) (3637 -1409) (4877 -2114) (6088 -1409) (7301 -2114) (8541 -1409) (9754 -2114) (10965 -1409) (12178 -2114) (13418 -1409) (14631 -2114) (20748 -1409) (15842 -1409) (19508 -2114) (17082 -2114) (18295 -1409))
CPD-10296 pyropheophorbide a DISPLAY-COORDS-2D ((23505 -62329) (27730 -69416) (35775 -67587) (36522 -59370) (15289 -61582) (43608 -55143) (41982 -73021) (40380 -81113) (24481 -76999) (11827 -54090) (3629 -53170) (9142 -41015) (1969 -45089) (43493 -46894) (10061 -32815) (-1934 -59266) (-9992 -57494) (17156 -29482) (30030 -25950) (25495 -19057) (17539 -21240) (28940 -56119) (15235 -46577) (24877 -32392) (37483 -41241) (50726 -42926) (57546 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-5544 -41681) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (60087 -26056)) ((23505 -62328) (27730 -69415) (35775 -67586) (36522 -59369) (15289 -61581) (43608 -55143) (41982 -73020) (40380 -81112) (24481 -76998) (11827 -54090) (3629 -53170) (9142 -41015) (1969 -45089) (43493 -46894) (10061 -32815) (-1934 -59265) (-9992 -57493) (17156 -29482) (30030 -25950) (25495 -19057) (17539 -21240) (28940 -56119) (15235 -46577) (24877 -32392) (37483 -41241) (50726 -42926) (57545 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-5544 -41681) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (60086 -26056))
CPD-7061 pheophorbide a DISPLAY-COORDS-2D ((23505 -62328) (27730 -69415) (35775 -67586) (36522 -59369) (15289 -61581) (43608 -55143) (41982 -73020) (40380 -81112) (24481 -76998) (11827 -54090) (3629 -53170) (9142 -41015) (1969 -45089) (43493 -46894) (10061 -32815) (-1934 -59265) (-9992 -57493) (17156 -29482) (30030 -25950) (25495 -19057) (17539 -21240) (28940 -56119) (15235 -46577) (24877 -32392) (37483 -41241) (50726 -42926) (57545 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-5544 -41681) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (46513 -14310) (54683 -2586) (60086 -26056) (53983 -10807) (39745 -9593)) ((23505 -62327) (27730 -69414) (35775 -67585) (36522 -59368) (15289 -61580) (43608 -55143) (41982 -73019) (40380 -81111) (24481 -76997) (11827 -54090) (3629 -53170) (9142 -41015) (1969 -45089) (43493 -46894) (10061 -32815) (-1934 -59264) (-9992 -57492) (17156 -29482) (30030 -25950) (25495 -19057) (17539 -21240) (28940 -56119) (15235 -46577) (24877 -32392) (37483 -41241) (50726 -42926) (57544 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-5544 -41681) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (46513 -14310) (54683 -2586) (60085 -26056) (53983 -10807) (39745 -9593))
DIVINYL-PROTOCHLOROPHYLLIDE-A divinyl protochlorophyllide a AROMATIC-RINGS NIL ((25 14 26 36 37) (11 13 12 23 10))
ATOM-CHARGES (39 -1) NIL
DISPLAY-COORDS-2D ((170470 -2390) (83990 99290) (160280 130700) (213720 67860) (-190300 79770) (-133240 139350) (-58940 103500) (-151260 7090) (13740 142540) (-154620 -149150) (-66550 -249450) (-142330 -282060) (-196760 -220080) (207400 -225590) (151290 -286070) (76430 -251400) (167210 -153540) (4380 -291590) (201880 -78680) (-187110 -67220) (295980 74160) (289310 -235430) (321740 -311290) (167240 -367020) (-160480 -362540) (-242980 -362540) (-278910 -227680) (-272040 90900) (-147910 220540) (-225550 248430) (-240220 329610) (138370 217770) (-70070 21760) (-74150 -167310) (86270 -169490) (90290 17040) (9370 -78130) (-177250 382910) (-317870 357500) (45430 215340) (-33710 283340) (196700 276100) (77660 305000) (-2170 381240) (151140 362120) (172620 451790)) ((23504 -62325) (27729 -69412) (35774 -67583) (36521 -59367) (15289 -61578) (43607 -55142) (41981 -73017) (40379 -81109) (24480 -76995) (11827 -54089) (3629 -53169) (9142 -41014) (1969 -45088) (43492 -46893) (10061 -32814) (-1934 -59263) (-9992 -57491) (17156 -29481) (30029 -25949) (25494 -19057) (17539 -21239) (28939 -56118) (15235 -46576) (24876 -32391) (37482 -41240) (50725 -42925) (57543 -47569) (11097 -16086) (28406 -11336) (22550 -5894) (22810 1186) (15688 5348) (-5544 -41680) (26149 -45303) (29977 5274) (48843 -35530) (40623 -34829) (38749 -26795) (45812 -22530) (52050 -27928) (46512 -14310) (54682 -2586) (60084 -26055) (53982 -10807) (39744 -9593))
STRUCTURE-BONDS ((35 37 :COORDINATION) (33 37 :COORDINATION) (36 37 1) (34 37 1) (31 39 1) (31 38 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (35 17 1) (16 18 1) (16 35 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (34 11 1) (10 20 2) (13 10 1) (10 34 1) (1 19 1) (8 20 1) (33 8 2) (7 9 2) (7 33 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (36 2 1) (4 1 2) (1 36 1) (9 40 1) (40 32 1) (40 41 1 :UP) (32 42 2) (40 43 1 :DOWN) (43 44 2) (43 45 1) (45 46 1)) ((38 37 2) (37 36 :AROMATIC) (44 42 1) (41 45 2) (41 44 1) (39 41 1) (40 43 2) (39 40 1) (38 39 1) (36 40 1) (22 34 :COORDINATION) (24 34 :COORDINATION) (34 25 1) (34 23 1) (13 33 1) (31 32 2) (31 35 1) (30 31 1) (29 30 1) (20 29 1 :UP) (21 28 1 :DOWN) (26 27 1) (19 38 1) (20 21 2) (19 20 1) (24 19 2) (18 21 1) (18 24 1) (16 17 2) (11 16 1) (15 18 2) (12 15 1) (36 26 :AROMATIC) (25 37 :AROMATIC) (26 14 :AROMATIC) (14 25 :AROMATIC) (12 13 :AROMATIC) (23 12 :AROMATIC) (13 11 :AROMATIC) (10 23 :AROMATIC) (11 10 :AROMATIC) (2 9 1) (7 8 2) (3 7 1) (6 14 2) (4 6 1) (5 10 1) (1 5 2) (4 22 2) (3 4 1) (2 3 2) (1 22 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N MG O O C H O C O O C) (C C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C MG O C C C C C C C O O O)
MONO-VINYL-PROTOCHLOROPHYLLIDE-A monovinyl protochlorophyllide a AROMATIC-RINGS NIL ((25 14 26 36 37) (11 13 12 23 10))
ATOM-CHARGES (39 -1) NIL
DISPLAY-COORDS-2D ((170470 -2390) (83990 99290) (160280 130700) (213720 67860) (-190300 79770) (-133240 139350) (-58940 103500) (-151260 7090) (13740 142540) (-154620 -149150) (-66550 -249450) (-142330 -282060) (-196760 -220080) (207400 -225590) (151290 -286070) (76430 -251400) (167210 -153540) (4380 -291590) (201880 -78680) (-187110 -67220) (295980 74160) (289310 -235430) (321740 -311290) (167240 -367020) (-160480 -362540) (-242980 -362540) (-278910 -227680) (-272040 90900) (-147910 220540) (-225550 248430) (-240220 329610) (138370 217770) (-70070 21760) (-74150 -167310) (86270 -169490) (90290 17040) (9370 -78130) (-177250 382910) (-317870 357500) (45430 215340) (-33710 283340) (196700 276100) (77660 305000) (-2170 381240) (151140 362120) (172620 451790)) ((23504 -62325) (27729 -69412) (35774 -67583) (36521 -59367) (15289 -61578) (43607 -55142) (41981 -73017) (40379 -81109) (24480 -76995) (11827 -54089) (3629 -53169) (9142 -41014) (1969 -45088) (43492 -46893) (10061 -32814) (-1934 -59263) (-9992 -57491) (17156 -29481) (30029 -25949) (25494 -19057) (17539 -21239) (28939 -56118) (15235 -46576) (24876 -32391) (37482 -41240) (50725 -42925) (57543 -47569) (11097 -16086) (28406 -11336) (22550 -5894) (22810 1186) (15688 5348) (-5544 -41680) (26149 -45303) (29977 5274) (48843 -35530) (40623 -34829) (38749 -26795) (45812 -22530) (52050 -27928) (46512 -14310) (54682 -2586) (60084 -26055) (53982 -10807) (39744 -9593))
STRUCTURE-BONDS ((35 37 :COORDINATION) (33 37 :COORDINATION) (36 37 1) (34 37 1) (31 39 1) (31 38 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 1) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (35 17 1) (16 18 1) (16 35 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (34 11 1) (10 20 2) (13 10 1) (10 34 1) (1 19 1) (8 20 1) (33 8 2) (7 9 2) (7 33 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (36 2 1) (4 1 2) (1 36 1) (9 40 1) (40 32 1) (40 41 1 :UP) (32 42 2) (40 43 1 :DOWN) (43 44 2) (43 45 1) (45 46 1)) ((38 37 2) (37 36 :AROMATIC) (44 42 1) (41 45 2) (41 44 1) (39 41 1) (40 43 2) (39 40 1) (38 39 1) (36 40 1) (22 34 :COORDINATION) (24 34 :COORDINATION) (34 25 1) (34 23 1) (13 33 1) (31 32 2) (31 35 1) (30 31 1) (29 30 1) (20 29 1 :UP) (21 28 1 :DOWN) (26 27 1) (19 38 1) (20 21 2) (19 20 1) (24 19 2) (18 21 1) (18 24 1) (16 17 2) (11 16 1) (15 18 2) (12 15 1) (36 26 :AROMATIC) (25 37 :AROMATIC) (26 14 :AROMATIC) (14 25 :AROMATIC) (12 13 :AROMATIC) (23 12 :AROMATIC) (13 11 :AROMATIC) (10 23 :AROMATIC) (11 10 :AROMATIC) (2 9 1) (7 8 1) (3 7 1) (6 14 2) (4 6 1) (5 10 1) (1 5 2) (4 22 2) (3 4 1) (2 3 2) (1 22 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N MG O O C H O C O O C) (C C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C MG O C C C C C C C O O O)
CHLOROPHYLLIDE-A chlorophyllide a ATOM-CHARGES (39 -1) NIL
DISPLAY-COORDS-2D ((170470 -2390) (83990 99290) (160280 130700) (213720 67860) (-190300 79770) (-133240 139350) (-58940 103500) (-151260 7090) (13740 142540) (-154620 -149150) (-66550 -249450) (-142330 -282060) (-196760 -220080) (207400 -225590) (151290 -286070) (76430 -251400) (167210 -153540) (4380 -291590) (201880 -78680) (-187110 -67220) (295980 74160) (289310 -235430) (321740 -311290) (167240 -367020) (-160480 -362540) (-242980 -362540) (-278910 -227680) (-268460 40760) (-147910 220540) (-225550 248430) (-240220 329610) (138370 217770) (-70070 21760) (-74150 -167310) (86270 -169490) (90290 17040) (9370 -78130) (-177250 382910) (-317870 357500) (45430 215340) (-33710 283340) (196700 276100) (77660 305000) (-2170 381240) (151140 362120) (172620 451790) (-248630 138110) (-74900 197680)) ((23504 -62326) (27730 -69413) (35775 -67584) (36522 -59368) (15289 -61579) (43608 -55143) (41982 -73019) (40380 -81111) (24481 -76997) (11827 -54090) (3629 -53170) (9142 -41015) (1969 -45089) (43493 -46894) (10061 -32815) (-1934 -59264) (-9992 -57492) (17156 -29482) (30030 -25950) (25495 -19057) (17539 -21239) (28940 -56119) (15235 -46577) (24877 -32392) (37483 -41241) (50726 -42926) (57544 -47570) (11097 -16086) (28407 -11336) (22550 -5894) (22810 1186) (15688 5348) (-5544 -41681) (26150 -45304) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22530) (52051 -27929) (46513 -14310) (54683 -2586) (60085 -26056) (53983 -10807) (39745 -9593))
STRUCTURE-BONDS ((35 37 :COORDINATION) (33 37 :COORDINATION) (36 37 1) (34 37 1) (31 39 1) (31 38 2) (30 31 1) (29 30 1) (6 29 1 :UP) (5 28 1 :DOWN) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 1) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (35 17 1) (16 18 1) (16 35 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (34 11 1) (10 20 2) (13 10 1) (10 34 1) (1 19 1) (8 20 1) (33 8 2) (7 9 2) (7 33 1) (6 7 1) (5 8 1) (5 6 1) (2 9 1) (3 4 1) (2 3 2) (36 2 1) (4 1 2) (1 36 1) (9 40 1) (40 32 1) (40 41 1 :UP) (32 42 2) (40 43 1 :DOWN) (43 44 2) (43 45 1) (45 46 1) (5 47 1 :UP) (6 48 1 :DOWN)) ((1 2 1) (1 22 1) (2 3 2) (3 4 1) (4 22 2) (1 5 2) (5 10 1) (4 6 1) (6 14 2) (3 7 1) (7 8 1) (2 9 1) (11 10 2) (10 23 1) (13 11 1) (23 12 1) (12 13 2) (14 25 1) (26 14 1) (25 37 1) (36 26 2) (12 15 1) (15 18 2) (11 16 1) (16 17 2) (18 24 1) (18 21 1) (24 19 2) (19 20 1) (20 21 1) (19 38 1) (26 27 1) (21 28 1 :DOWN) (20 29 1 :UP) (29 30 1) (30 31 1) (31 35 1) (31 32 2) (13 33 1) (34 23 1) (34 25 1) (24 34 :COORDINATION) (22 34 :COORDINATION) (36 40 1) (38 39 1) (39 40 1) (40 43 2) (39 41 1) (41 44 1) (41 45 2) (44 42 1) (37 36 1) (38 37 2))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N MG O O C H O C O O C H H) (C C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C MG O C C C C C C C O O O)
SIROHYDROCHLORIN sirohydrochlorin ATOM-CHARGES ((18 -1) (17 -1) (16 -1) (15 -1) (14 -1) (13 -1) (12 -1) (11 -1)) NIL
CPD-7063 red chlorophyll catabolite AROMATIC-RINGS NIL ((24 35 34 25 13) (2 3 4 21 1))
ATOM-CHARGES ((37 -1) (33 -1)) NIL
DISPLAY-COORDS-2D ((26862 -68384) (33133 -73746) (40170 -69438) (38247 -61415) (43608 -55144) (47789 -72599) (48862 -80778) (32483 -81970) (5998 -53773) (-1644 -50667) (6955 -40460) (-1053 -42438) (43493 -46894) (10061 -32815) (-8650 -55027) (-15926 -51138) (17156 -29482) (30030 -25950) (25495 -19058) (17539 -21240) (30024 -60764) (11314 -47464) (24877 -32392) (37483 -41241) (50726 -42926) (57545 -47570) (11097 -16086) (28407 -11336) (22551 -5894) (22811 1186) (15688 5348) (-7362 -37123) (29978 5274) (48844 -35531) (40624 -34830) (38750 -26796) (45813 -22531) (52051 -27929) (46513 -14310) (54683 -2586) (60086 -26056) (53983 -10807) (39745 -9593) (18839 -70305) (7978 -61783) (17217 -78394)) ((26861 -68382) (33132 -73744) (40169 -69436) (38246 -61413) (43607 -55142) (47788 -72597) (48861 -80776) (32482 -81968) (5998 -53772) (-1644 -50666) (6955 -40459) (-1053 -42437) (43492 -46893) (10061 -32814) (-8650 -55025) (-15926 -51137) (17156 -29481) (30029 -25949) (25494 -19057) (17539 -21239) (30023 -60762) (11314 -47463) (24876 -32391) (37482 -41240) (50725 -42925) (57543 -47569) (11097 -16086) (28406 -11336) (22550 -5894) (22810 1186) (15688 5348) (-7362 -37122) (29977 5274) (48843 -35530) (40623 -34829) (38749 -26795) (45812 -22530) (52050 -27928) (46512 -14310) (54682 -2586) (60084 -26055) (53982 -10807) (39744 -9593) (18838 -70303) (12897 -64580) (7978 -61781) (17217 -78392))
STRUCTURE-BONDS ((9 45 2) (44 46 2) (1 44 1) (36 35 1) (34 35 2) (42 40 1) (39 43 2) (39 42 1) (37 39 1) (38 41 2) (37 38 1) (36 37 1) (34 38 1) (12 32 1) (30 31 2) (30 33 1) (29 30 1) (28 29 1) (19 28 1 :UP) (20 27 1 :DOWN) (25 26 1) (18 36 2) (20 19 1) (18 19 1) (23 18 1) (17 20 1) (17 23 2) (15 16 2) (10 15 1) (14 17 1) (11 14 2) (25 34 1) (35 24 1) (13 25 1) (24 13 1) (11 12 1) (22 11 1) (10 12 2) (9 22 1) (10 9 1) (2 8 1) (6 7 1) (3 6 1) (5 13 1) (4 5 1) (21 4 1) (4 3 2) (3 2 1) (1 21 1) (2 1 2)) ((9 46 2) (44 45 1) (44 47 2) (1 44 1) (36 35 1) (34 35 :AROMATIC) (42 40 1) (39 43 2) (39 42 1) (37 39 1) (38 41 2) (37 38 1) (36 37 1) (34 38 1) (12 32 1) (30 31 2) (30 33 1) (29 30 1) (28 29 1) (19 28 1 :UP) (20 27 1 :DOWN) (25 26 1) (18 36 2) (20 19 1) (18 19 1) (23 18 1) (17 20 1) (17 23 2) (15 16 2) (10 15 1) (14 17 1) (11 14 2) (25 34 :AROMATIC) (35 24 :AROMATIC) (13 25 :AROMATIC) (24 13 :AROMATIC) (11 12 1) (22 11 1) (10 12 2) (9 22 1) (10 9 1) (2 8 1) (6 7 1) (3 6 1) (5 13 1) (4 5 1) (21 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 21 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C O C C C C C C C O O O C O O) (C C C C C C C C C C C C C C C C C C C C N N N N C C C C C C O C O C C C C C C C O O O C H O O)
MG-PROTOPORPHYRIN Mg-protoporphyrin AROMATIC-RINGS NIL ((13 12 11 36 10) (4 3 2 38 1))
ATOM-CHARGES ((43 -1) (41 -1)) NIL
STRUCTURE-BONDS ((37 39 :COORDINATION) (35 39 :COORDINATION) (38 39 1) (36 39 1) (34 42 2) (34 43 1) (33 34 1) (32 33 1) (31 41 1) (31 40 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (37 17 1) (16 18 1) (16 37 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (36 11 1) (10 20 2) (13 10 1) (10 36 1) (1 19 1) (8 20 1) (35 8 2) (7 9 2) (7 35 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (38 2 1) (4 1 2) (1 38 1)) ((37 39 :COORDINATION) (35 39 :COORDINATION) (38 39 1) (36 39 1) (34 42 2) (34 43 1) (33 34 1) (32 33 1) (31 41 1) (31 40 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (37 17 2) (16 18 2) (16 37 1) (15 16 1) (14 17 1) (14 15 2) (12 13 :AROMATIC) (11 18 1) (11 12 :AROMATIC) (36 11 :AROMATIC) (10 20 1) (13 10 :AROMATIC) (10 36 :AROMATIC) (1 19 2) (8 20 2) (35 8 1) (7 9 1) (7 35 2) (6 7 1) (5 8 1) (5 6 2) (2 9 2) (3 4 :AROMATIC) (2 3 :AROMATIC) (38 2 :AROMATIC) (4 1 :AROMATIC) (1 38 :AROMATIC))
MG-PROTOPORPHYRIN-MONOMETHYL-ESTER Mg-protoporphyrin monomethyl ester AROMATIC-RINGS NIL ((13 12 11 37 10) (4 3 2 39 1))
ATOM-CHARGES (42 -1) NIL
STRUCTURE-BONDS ((38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (38 17 1) (16 18 1) (16 38 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (37 11 1) (10 20 2) (13 10 1) (10 37 1) (1 19 1) (8 20 1) (36 8 2) (7 9 2) (7 36 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (39 2 1) (4 1 2) (1 39 1)) ((38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (38 17 2) (16 18 2) (16 38 1) (15 16 1) (14 17 1) (14 15 2) (12 13 :AROMATIC) (11 18 1) (11 12 :AROMATIC) (37 11 :AROMATIC) (10 20 1) (13 10 :AROMATIC) (10 37 :AROMATIC) (1 19 2) (8 20 2) (36 8 1) (7 9 1) (7 36 2) (6 7 1) (5 8 1) (5 6 2) (2 9 2) (3 4 :AROMATIC) (2 3 :AROMATIC) (39 2 :AROMATIC) (4 1 :AROMATIC) (1 39 :AROMATIC))
PROTOPORPHYRINOGEN protoporphyrinogen IX AROMATIC-RINGS NIL ((5 6 7 35 8) (12 13 10 36 11) (14 15 16 37 17) (4 3 2 38 1))
ATOM-CHARGES ((42 -1) (40 -1)) NIL
STRUCTURE-BONDS ((34 41 2) (34 42 1) (33 34 1) (32 33 1) (31 40 1) (31 39 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (17 37 1) (16 18 1) (37 16 1) (16 15 2) (14 17 2) (15 14 1) (13 12 1) (11 18 1) (12 11 2) (11 36 1) (10 20 1) (10 13 2) (36 10 1) (1 19 1) (8 20 1) (8 35 1) (7 9 1) (35 7 1) (7 6 2) (5 8 2) (6 5 1) (2 9 1) (3 4 1) (2 3 2) (38 2 1) (4 1 2) (1 38 1)) ((34 41 2) (34 42 1) (33 34 1) (32 33 1) (31 40 1) (31 39 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (17 37 :AROMATIC) (16 18 1) (37 16 :AROMATIC) (16 15 :AROMATIC) (14 17 :AROMATIC) (15 14 :AROMATIC) (13 12 :AROMATIC) (11 18 1) (12 11 :AROMATIC) (11 36 :AROMATIC) (10 20 1) (10 13 :AROMATIC) (36 10 :AROMATIC) (1 19 1) (8 20 1) (8 35 :AROMATIC) (7 9 1) (35 7 :AROMATIC) (7 6 :AROMATIC) (5 8 :AROMATIC) (6 5 :AROMATIC) (2 9 1) (3 4 :AROMATIC) (2 3 :AROMATIC) (38 2 :AROMATIC) (4 1 :AROMATIC) (1 38 :AROMATIC))
PROTOPORPHYRIN_IX protoporphyrin IX AROMATIC-RINGS NIL ((19 35 21 27 17) (28 18 20 36 22))
ATOM-CHARGES ((42 -1) (39 -1)) NIL
DISPLAY-COORDS-2D ((96995 4599) (40449 -25812) (40324 5204) (84373 -39477) (45156 -41423) (100410 -34386) (89090 -11240) (48546 -10164) (68585 9378) (69051 -30784) (84320 17383) (53262 18071) (92110 20358) (45553 21253) (52993 -38574) (97306 -26644) (88746 3368) (48697 -24581) (84891 -3926) (52553 -17288) (75877 5524) (61759 -26929) (52593 -3064) (76161 -27152) (61464 5757) (85226 -18525) (83000 9146) (54443 -30359) (48584 4058) (83273 -31209) (54363 9803) (89050 -25462) (93430 28592) (44453 29519) (76818 -2747) (60819 -18275) (60285 -1930) (77532 -19276) (36744 32700) (86957 33852) (51063 34607) (101220 31567)) ((96987 4599) (40445 -25810) (40320 5204) (84365 -39473) (45152 -41419) (100402 -34383) (89082 -11240) (48542 -10164) (68579 9378) (69045 -30782) (84312 17381) (53258 18069) (92102 20356) (45549 21251) (52989 -38570) (97298 -26642) (88738 3368) (48693 -24579) (84883 -3926) (52549 -17286) (75871 5524) (61753 -26927) (52589 -3064) (76155 -27150) (61458 5757) (85218 -18523) (82992 9146) (54439 -30357) (48580 4058) (83265 -31207) (54359 9803) (89042 -25460) (93422 28590) (44449 29517) (76812 -2747) (60813 -18273) (60279 -1930) (77526 -19274) (36740 32698) (86949 33850) (51059 34604) (101212 31565))
STRUCTURE-BONDS ((34 41 2) (34 39 1) (33 40 2) (33 42 1) (30 32 2) (29 31 2) (26 38 1) (26 32 1) (25 37 1) (25 31 1) (24 38 2) (24 30 1) (23 37 2) (23 29 1) (22 36 1) (28 22 1) (21 35 1) (27 21 2) (36 20 1) (35 19 1) (18 28 2) (20 18 1) (17 27 1) (19 17 2) (16 32 1) (15 28 1) (14 34 1) (13 33 1) (12 31 1) (12 14 1) (11 27 1) (11 13 1) (10 24 1) (10 22 2) (9 25 2) (9 21 1) (8 23 1) (8 20 2) (7 26 2) (7 19 1) (6 16 2) (5 15 2) (4 30 1) (3 29 1) (2 18 1) (1 17 1)) ((34 41 2) (34 39 1) (33 40 2) (33 42 1) (30 32 2) (29 31 2) (26 38 1) (26 32 1) (25 37 1) (25 31 1) (24 38 2) (24 30 1) (23 37 2) (23 29 1) (22 36 :AROMATIC) (28 22 :AROMATIC) (21 35 :AROMATIC) (27 21 :AROMATIC) (36 20 :AROMATIC) (35 19 :AROMATIC) (18 28 :AROMATIC) (20 18 :AROMATIC) (17 27 :AROMATIC) (19 17 :AROMATIC) (16 32 1) (15 28 1) (14 34 1) (13 33 1) (12 31 1) (12 14 1) (11 27 1) (11 13 1) (10 24 1) (10 22 2) (9 25 2) (9 21 1) (8 23 1) (8 20 2) (7 26 2) (7 19 1) (6 16 2) (5 15 2) (4 30 1) (3 29 1) (2 18 1) (1 17 1))
UROPORPHYRINOGEN-III uroporphyrinogen-III AROMATIC-RINGS NIL ((5 6 7 29 8) (12 13 10 30 11) (14 15 16 31 17) (4 3 2 32 1))
ATOM-CHARGES ((60 -1) (56 -1) (53 -1) (51 -1) (49 -1) (46 -1) (36 -1) (34 -1)) NIL
STRUCTURE-BONDS ((58 59 2) (58 60 1) (43 58 1) (55 56 1) (55 57 2) (54 55 1) (45 46 1) (45 47 2) (44 45 1) (42 50 2) (42 51 1) (41 42 1) (40 53 1) (40 52 2) (39 48 2) (39 49 1) (38 39 1) (37 40 1) (28 35 2) (28 36 1) (27 28 1) (26 27 1) (25 34 1) (25 33 2) (24 25 1) (23 24 1) (6 23 1) (5 43 1) (13 44 1) (22 38 1) (12 22 1) (15 41 1) (21 37 1) (14 21 1) (4 54 1) (3 26 1) (17 19 1) (17 31 1) (16 18 1) (31 16 1) (16 15 2) (14 17 2) (15 14 1) (13 12 1) (11 18 1) (12 11 2) (11 30 1) (10 20 1) (10 13 2) (30 10 1) (1 19 1) (8 20 1) (8 29 1) (7 9 1) (29 7 1) (7 6 2) (5 8 2) (6 5 1) (2 9 1) (3 4 1) (2 3 2) (32 2 1) (4 1 2) (1 32 1)) ((58 59 2) (58 60 1) (43 58 1) (55 56 1) (55 57 2) (54 55 1) (45 46 1) (45 47 2) (44 45 1) (42 50 2) (42 51 1) (41 42 1) (40 53 1) (40 52 2) (39 48 2) (39 49 1) (38 39 1) (37 40 1) (28 35 2) (28 36 1) (27 28 1) (26 27 1) (25 34 1) (25 33 2) (24 25 1) (23 24 1) (6 23 1) (5 43 1) (13 44 1) (22 38 1) (12 22 1) (15 41 1) (21 37 1) (14 21 1) (4 54 1) (3 26 1) (17 19 1) (17 31 :AROMATIC) (16 18 1) (31 16 :AROMATIC) (16 15 :AROMATIC) (14 17 :AROMATIC) (15 14 :AROMATIC) (13 12 :AROMATIC) (11 18 1) (12 11 :AROMATIC) (11 30 :AROMATIC) (10 20 1) (10 13 :AROMATIC) (30 10 :AROMATIC) (1 19 1) (8 20 1) (8 29 :AROMATIC) (7 9 1) (29 7 :AROMATIC) (7 6 :AROMATIC) (5 8 :AROMATIC) (6 5 :AROMATIC) (2 9 1) (3 4 :AROMATIC) (2 3 :AROMATIC) (32 2 :AROMATIC) (4 1 :AROMATIC) (1 32 :AROMATIC))
HEME_O heme o AROMATIC-RINGS NIL ((17 27 21 35 19) (18 34 20 26 16))
DISPLAY-COORDS-2D ((96990 4599) (40446 -25811) (40321 5204) (84367 -39474) (100405 -34384) (89084 -11240) (48543 -10164) (68581 9378) (69047 -30783) (84314 17381) (53259 18070) (92105 20357) (45550 21252) (52990 -38571) (97301 -26643) (88740 3368) (48694 -24580) (84885 -3926) (52550 -17286) (75873 5524) (61755 -26928) (52590 -3064) (76157 -27151) (61460 5757) (85220 -18524) (82994 9146) (54441 -30358) (48581 4058) (83267 -31208) (54361 9803) (89044 -25461) (93425 28591) (44450 29518) (76814 -2747) (60815 -18274) (60281 -1930) (77528 -19275) (36741 32699) (86951 33851) (51060 34605) (101215 31566) (69064 -10625) (45153 -41420) (43718 -49545) (35965 -52364) (34530 -60489) (40849 -65794) (59309 -43875) (26777 -63309) (25342 -71433) (17588 -74253) (16153 -82377) (22473 -87682) (8400 -85197) (6965 -93322) (-788 -96141) (-2223 -104266) (-9976 -107085) (4095 -109570)) ((96987 4599) (40445 -25810) (40320 5204) (84365 -39473) (100402 -34383) (89082 -11240) (48542 -10164) (68579 9378) (69045 -30782) (84312 17381) (53258 18069) (92102 20356) (45549 21251) (52989 -38570) (97298 -26642) (88738 3368) (48693 -24579) (84883 -3926) (52549 -17286) (75871 5524) (61753 -26927) (52589 -3064) (76155 -27150) (61458 5757) (85218 -18523) (82992 9146) (54439 -30357) (48580 4058) (83265 -31207) (54359 9803) (89042 -25460) (93422 28590) (44449 29517) (76812 -2747) (60813 -18273) (60279 -1930) (77526 -19274) (36740 32698) (86949 33850) (51059 34604) (101212 31565) (69062 -10625) (45152 -41419) (43717 -49544) (35964 -52363) (34529 -60487) (40848 -65792) (59307 -43874) (26776 -63307) (25341 -71431) (17588 -74251) (16153 -82375) (22472 -87680) (8400 -85195) (6965 -93319) (-788 -96138) (-2223 -104263) (-9976 -107082) (4095 -109567))
STRUCTURE-BONDS ((57 59 1) (57 58 1) (56 57 2) (55 56 1) (54 55 1) (52 53 1) (52 54 1) (51 52 2) (50 51 1) (49 50 1) (46 47 1) (46 49 1) (45 46 2) (44 45 1) (14 48 1) (43 44 1) (42 36 :COORDINATION) (42 34 1) (42 37 :COORDINATION) (35 42 1) (33 40 2) (33 38 1) (32 39 2) (32 41 1) (29 31 2) (28 30 2) (25 37 1) (25 31 1) (24 36 1) (24 30 1) (23 37 2) (23 29 1) (22 36 2) (22 28 1) (35 21 1) (21 27 1) (20 34 1) (26 20 2) (19 35 1) (34 18 1) (27 17 2) (17 19 1) (16 26 1) (18 16 2) (15 31 1) (14 27 1) (13 33 1) (12 32 1) (11 30 1) (11 13 1) (10 26 1) (10 12 1) (9 23 1) (9 21 2) (8 24 2) (8 20 1) (7 22 1) (7 19 2) (6 25 2) (6 18 1) (5 15 2) (43 14 1) (4 29 1) (3 28 1) (2 17 1) (1 16 1)) ((57 59 1) (57 58 1) (56 57 2) (55 56 1) (54 55 1) (52 53 1) (52 54 1) (51 52 2) (50 51 1) (49 50 1) (46 47 1) (46 49 1) (45 46 2) (44 45 1) (14 48 1) (43 44 1) (42 36 :COORDINATION) (42 34 1) (42 37 :COORDINATION) (35 42 1) (33 40 2) (33 38 1) (32 39 2) (32 41 1) (29 31 2) (28 30 2) (25 37 1) (25 31 1) (24 36 1) (24 30 1) (23 37 2) (23 29 1) (22 36 2) (22 28 1) (35 21 :AROMATIC) (21 27 :AROMATIC) (20 34 :AROMATIC) (26 20 :AROMATIC) (19 35 :AROMATIC) (34 18 :AROMATIC) (27 17 :AROMATIC) (17 19 :AROMATIC) (16 26 :AROMATIC) (18 16 :AROMATIC) (15 31 1) (14 27 1) (13 33 1) (12 32 1) (11 30 1) (11 13 1) (10 26 1) (10 12 1) (9 23 1) (9 21 2) (8 24 2) (8 20 1) (7 22 1) (7 19 2) (6 25 2) (6 18 1) (5 15 2) (43 14 1) (4 29 1) (3 28 1) (2 17 1) (1 16 1))
PROTOHEME protoheme IX AROMATIC-RINGS NIL ((28 18 20 36 22) (19 35 21 27 17))
ATOM-CHARGES ((43 2) (42 -1) (39 -1)) NIL
DISPLAY-COORDS-2D ((97003 4599) (40453 -25814) (40328 5204) (84381 -39481) (45160 -41427) (100418 -34389) (89098 -11240) (48550 -10164) (68591 9378) (69057 -30786) (84328 17385) (53266 18073) (92118 20360) (45557 21255) (52997 -38578) (97314 -26646) (88754 3368) (48701 -24583) (84899 -3926) (52557 -17290) (75883 5524) (61765 -26931) (52597 -3064) (76167 -27154) (61470 5757) (85234 -18527) (83008 9146) (54447 -30361) (48588 4058) (83281 -31211) (54367 9803) (89058 -25464) (93438 28594) (44457 29521) (76824 -2747) (60825 -18277) (60291 -1930) (77538 -19278) (36748 32702) (86965 33854) (51067 34611) (101228 31569) (69074 -10625)) ((96987 4599) (40445 -25810) (40320 5204) (84365 -39473) (45152 -41419) (100402 -34383) (89082 -11240) (48542 -10164) (68579 9378) (69045 -30782) (84312 17381) (53258 18069) (92102 20356) (45549 21251) (52989 -38570) (97298 -26642) (88738 3368) (48693 -24579) (84883 -3926) (52549 -17286) (75871 5524) (61753 -26927) (52589 -3064) (76155 -27150) (61458 5757) (85218 -18523) (82992 9146) (54439 -30357) (48580 4058) (83265 -31207) (54359 9803) (89042 -25460) (93422 28590) (44449 29517) (76812 -2747) (60813 -18273) (60279 -1930) (77526 -19274) (36740 32698) (86949 33850) (51059 34604) (101212 31565) (69062 -10625))
STRUCTURE-BONDS ((1 17 1) (2 18 1) (3 29 1) (4 30 1) (5 15 2) (6 16 2) (7 19 1) (7 26 2) (8 20 2) (8 23 1) (9 21 1) (9 25 2) (10 22 2) (10 24 1) (11 13 1) (11 27 1) (12 14 1) (12 31 1) (13 33 1) (14 34 1) (15 28 1) (16 32 1) (19 17 2) (17 27 1) (20 18 1) (18 28 2) (35 19 1) (36 20 1) (27 21 2) (21 35 1) (28 22 1) (22 36 1) (23 29 1) (23 37 2) (24 30 1) (24 38 2) (25 31 1) (25 37 1) (26 32 1) (26 38 1) (29 31 2) (30 32 2) (33 42 1) (33 40 2) (34 39 1) (34 41 2) (36 43 1) (43 38 :COORDINATION) (43 35 1) (43 37 :COORDINATION)) ((1 17 1) (2 18 1) (3 29 1) (4 30 1) (5 15 2) (6 16 2) (7 19 1) (7 26 2) (8 20 2) (8 23 1) (9 21 1) (9 25 2) (10 22 2) (10 24 1) (11 13 1) (11 27 1) (12 14 1) (12 31 1) (13 33 1) (14 34 1) (15 28 1) (16 32 1) (19 17 :AROMATIC) (17 27 :AROMATIC) (20 18 :AROMATIC) (18 28 :AROMATIC) (35 19 :AROMATIC) (36 20 :AROMATIC) (27 21 :AROMATIC) (21 35 :AROMATIC) (28 22 :AROMATIC) (22 36 :AROMATIC) (23 29 1) (23 37 2) (24 30 1) (24 38 2) (25 31 1) (25 37 1) (26 32 1) (26 38 1) (29 31 2) (30 32 2) (33 42 1) (33 40 2) (34 39 1) (34 41 2) (36 43 1) (43 38 :COORDINATION) (43 35 1) (43 37 :COORDINATION))
SIROHEME siroheme AROMATIC-RINGS NIL ((8 2 17 18 11) (13 14 23 24 1))
DISPLAY-COORDS-2D ((-164870 -70960) (-70960 -166960) (0 -208700) (73050 -166960) (166960 -70960) (208710 0) (166960 70960) (73050 166970) (0 208710) (-70960 166970) (-164870 70960) (-206610 0) (85570 -85570) (85570 85570) (-83480 85570) (-144000 204530) (-165350 284220) (-245040 305570) (146100 204530) (-346080 406610) (-266390 385260) (-208060 443600) (-83480 -85570) (-202440 146090) (-282130 167440) (-319110 29410) (-340450 109090) (-420140 130440) (-202440 -146090) (-282130 -167440) (-303480 -247130) (-441510 -210150) (-383170 -268470) (-404520 -348160) (167450 -284220) (146100 -204530) (247140 -305570) (210160 -443600) (268480 -385260) (348170 -406610) (-144000 -287020) (-1090 -287030) (-72540 -328270) (-72540 -410780) (-144000 -204530) (-202340 -262870) (289100 -146090) (289110 -3190) (330350 -74630) (412860 -74630) (206620 -146090) (264960 -204430) (206620 146090) (286300 167440) (249330 305480) (307650 247130) (387340 268490) (167450 284220) (210160 443600) (109110 342560) (72150 480590) (130470 422250) (0 0)) ((2446 5892) (4887 5892) (3658 5192) (2408 11175) (3616 11896) (4845 11175) (4845 9762) (4884 7309) (6270 9766) (6987 8546) (6284 7318) (2393 9764) (2449 7351) (1025 7327) (330 8557) (1055 9775) (6098 5187) (6986 6108) (6966 10985) (6062 11874) (1192 11875) (367 10995) (331 6114) (1229 5193) (6294 3802) (8381 5943) (-1058 5935) (2212 4192) (-1024 11164) (-1576 12450) (-2967 12616) (-728 13569) (986 13267) (6241 13268) (8355 11175) (8879 12474) (8017 13577) (10272 12662) (7593 3279) (8691 4142) (7782 1886) (-1598 4643) (-750 3531) (-2992 4471) (3624 8535) (3568 4541) (4124 3257) (5514 3102) (3282 2136) (2082 14133) (1881 15516) (574 16032) (2978 16389) (5128 14114) (5308 15504) (4439 16803) (6605 16041) (-346 9762) (7962 9979) (9379 6942) (10746 6575) (11746 7575) (11111 5208) (2192 12871) (4829 12575))
STRUCTURE-BONDS ((1 23 1) (29 1 1) (12 1 2) (2 3 1) (23 2 2) (45 2 1) (3 4 2) (4 13 1) (36 4 1) (5 6 2) (13 5 1) (51 5 1) (6 7 1) (7 14 2) (7 53 1) (8 9 2) (19 8 1) (14 8 1) (10 9 1) (15 10 1) (16 10 2) (11 12 1) (15 11 1) (24 11 2) (45 29 1) (36 51 1) (53 19 2) (24 16 1) (16 17 1) (17 18 1) (18 21 1) (19 58 1) (21 20 1) (21 22 2) (25 27 1) (27 26 2) (27 28 1) (24 25 1) (30 31 1) (31 33 1) (33 32 1) (33 34 2) (35 37 1) (36 35 1 :UP) (37 39 1) (39 38 1) (39 40 2) (29 30 1 :UP) (45 41 1 :DOWN) (41 43 1) (43 42 1) (43 44 2) (45 46 1) (51 47 1 :DOWN) (47 49 1) (49 48 1) (49 50 2) (51 52 1) (54 56 1) (56 55 1) (56 57 2) (58 60 1) (62 59 2) (60 62 1) (62 61 1) (53 54 1) (15 63 1) (13 63 1) (23 63 1) (63 14 1)) ((20 65 1) (5 6 2) (21 64 1) (4 5 1) (61 63 2) (61 62 1) (12 4 2) (2 3 2) (60 61 1) (2 8 :AROMATIC) (26 60 1) (13 1 :AROMATIC) (19 59 1) (1 3 1) (22 58 1) (54 55 1) (55 57 2) (55 56 1) (34 54 1) (50 51 1) (51 53 2) (51 52 1) (33 50 1) (46 47 1) (47 49 2) (47 48 1) (28 46 1) (7 45 1) (12 45 1 :DOWN) (8 45 1 :DOWN) (13 45 1) (27 42 1) (42 44 2) (42 43 1) (25 39 1) (39 41 2) (39 40 1) (35 36 1) (36 38 2) (36 37 1) (19 35 1) (20 34 1) (21 33 1) (29 30 1) (30 32 2) (30 31 1) (22 29 1) (24 28 1) (23 27 1) (18 26 1) (17 25 1) (24 23 :AROMATIC) (21 22 1) (19 20 1) (18 17 :AROMATIC) (1 24 :AROMATIC) (23 14 :AROMATIC) (16 22 1) (4 21 1) (6 20 1) (9 19 1) (11 18 :AROMATIC) (17 2 :AROMATIC) (15 16 2) (14 15 1) (14 13 :AROMATIC) (12 16 1) (10 11 1) (9 10 2) (7 9 1) (8 11 :AROMATIC) (6 7 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C N N N C C C C O C O N C C O C O C C C O C O C C C O C O C O C O C C C O C O C C C C O C O C O C O C FE) (C C C C C C N N C C C N N C C C C C C C C C C C C C C C C C O O C C C C O O C O O C O O FE C C O O C C O O C C O O C C C C O O H H)
CPD-9038 precorrin-1 ATOM-CHARGES ((60 -1) (56 -1) (55 -1) (54 -1) (53 -1) (52 -1) (51 -1) (50 -1)) NIL
DISPLAY-COORDS-2D ((26002 -139666) (33237 -135540) (43631 -133159) (39390 -137831) (33237 -127198) (45223 -120406) (41156 -127245) (41288 -113466) (44305 -107805) (33287 -113363) (18855 -126968) (18855 -135540) (12954 -137832) (8324 -132879) (11511 -126970) (20525 -106463) (20685 -113201) (11978 -113049) (9972 -107468) (14628 -102499) (38314 -101633) (33395 -106146) (27626 -102840) (51763 -134559) (38364 -94950) (14797 -93557) (4140 -140033) (11118 -145876) (57040 -128216) (65171 -129615) (68024 -137356) (44047 -92919) (45789 -86288) (42159 -81688) (17166 -151488) (15330 -159531) (21378 -165143) (336 -130773) (42667 -146513) (2490 -105157) (-5474 -136631) (-3307 -144593) (50799 -148562) (57410 -143625) (-6916 -107836) (-9845 -115551) (7640 -88439) (-1351 -90431) (-1499 -96662) (-8617 -86520) (-12134 -101443) (7444 -161964) (70448 -123273) (54001 -85505) (-13453 -134527) (51769 -156755) (52474 -107587) (59302 -102020) (58706 -93792) (66727 -105619) (7281 -119886)) ((26002 -139668) (33237 -135542) (43632 -133161) (39391 -137833) (33237 -127200) (45224 -120408) (41157 -127247) (41289 -113467) (44306 -107806) (33287 -113364) (18855 -126970) (18855 -135542) (12954 -137834) (8324 -132881) (11511 -126972) (20525 -106464) (20685 -113202) (11978 -113050) (9972 -107469) (14628 -102500) (38314 -101634) (33395 -106147) (27626 -102841) (51764 -134561) (38364 -94951) (14797 -93558) (4140 -140035) (11118 -145878) (57041 -128218) (65172 -129617) (68025 -137358) (44048 -92920) (45790 -86289) (42160 -81689) (17166 -151490) (15330 -159533) (21378 -165145) (336 -130775) (42668 -146515) (2490 -105158) (-5474 -136633) (-3307 -144595) (50800 -148564) (57411 -143627) (-6916 -107837) (-9845 -115552) (7640 -88440) (-1351 -90432) (-1499 -96663) (-8617 -86521) (-12134 -101444) (7444 -161966) (70449 -123275) (54002 -85506) (-13453 -134529) (51770 -156757) (52475 -107588) (59303 -102021) (58707 -93793) (66728 -105620) (7281 -119888))
STRUCTURE-BONDS ((2 1 1) (12 1 1) (4 2 2) (2 5 1) (3 24 1) (3 4 1) (7 3 2) (4 39 1) (5 7 1) (6 7 1) (8 6 1) (9 8 2) (8 10 1) (21 9 1) (10 22 1) (15 11 1) (11 12 2) (13 12 1) (13 28 1 :DOWN) (14 13 1) (14 38 1 :UP) (14 27 1 :DOWN) (15 14 1) (16 20 2) (17 16 1) (16 23 1) (18 17 1) (19 18 2) (19 40 1 :UP) (20 19 1) (20 26 1) (21 25 1 :DOWN) (22 21 2) (22 23 1) (24 29 1) (25 32 1) (26 47 1) (28 35 1) (29 30 1) (30 31 2) (30 53 1) (32 33 1) (33 34 2) (33 54 1) (35 36 1) (36 52 1) (36 37 2) (38 41 1) (39 43 1) (40 45 1) (41 42 2) (41 55 1) (43 44 2) (43 56 1) (45 46 2) (45 51 1) (47 48 1) (48 49 2) (48 50 1) (9 57 1) (57 58 1) (58 60 1) (58 59 2) (15 61 2) (61 18 1)) ((2 1 1) (12 1 1) (4 2 2) (2 5 1) (3 24 1) (3 4 1) (7 3 2) (4 39 1) (5 7 1) (6 7 1) (8 6 1) (9 8 2) (8 10 1) (21 9 1) (10 22 1) (15 11 1) (11 12 2) (13 12 1) (13 28 1 :DOWN) (14 13 1) (14 38 1) (14 27 1 :DOWN) (15 14 1) (16 20 2) (17 16 1) (16 23 1) (18 17 1) (19 18 2) (19 40 1 :UP) (20 19 1) (20 26 1) (21 25 1 :DOWN) (22 21 2) (22 23 1) (24 29 1) (25 32 1) (26 47 1) (28 35 1) (29 30 1) (30 31 2) (30 53 1) (32 33 1) (33 34 2) (33 54 1) (35 36 1) (36 52 1) (36 37 2) (38 41 1) (39 43 1) (40 45 1) (41 42 2) (41 55 1) (43 44 2) (43 56 1) (45 46 2) (45 51 1) (47 48 1) (48 49 2) (48 50 1) (9 57 1) (57 58 1) (58 60 1) (58 59 2) (15 61 2) (61 18 1))
DIHYDROSIROHYDROCHLORIN precorrin-2 ATOM-CHARGES ((61 -1) (57 -1) (56 -1) (55 -1) (54 -1) (53 -1) (52 -1) (51 -1) (5 1)) NIL
DISPLAY-COORDS-2D ((26002 -139668) (33237 -135542) (43632 -133161) (39391 -137833) (33237 -127200) (45224 -120408) (41157 -127247) (41289 -113467) (44306 -107806) (33287 -113364) (18855 -126970) (18855 -135542) (12954 -137834) (8324 -132881) (11511 -126972) (20525 -106464) (20685 -113202) (11978 -113050) (9972 -107469) (14628 -102500) (38314 -101634) (33395 -106147) (27626 -102841) (36566 -143622) (51764 -134561) (38364 -94951) (14797 -93558) (4140 -140035) (11118 -145878) (57041 -128218) (65172 -129617) (68025 -137358) (44048 -92920) (45790 -86289) (42160 -81689) (17166 -151490) (15330 -159533) (21378 -165145) (336 -130775) (42668 -146515) (2490 -105158) (-5474 -136633) (-3307 -144595) (50800 -148564) (57411 -143627) (-6916 -107837) (-9845 -115552) (7640 -88440) (-1351 -90432) (-1499 -96663) (-8617 -86521) (-12134 -101444) (7444 -161966) (70449 -123275) (54002 -85506) (-13453 -134529) (51770 -156757) (52475 -107588) (59303 -102021) (58707 -93793) (66728 -105620) (7281 -119888)) ((26002 -139666) (33237 -135540) (43631 -133159) (39390 -137831) (33237 -127198) (45223 -120406) (41156 -127245) (41288 -113465) (44305 -107805) (33287 -113362) (18855 -126968) (18855 -135540) (12954 -137832) (8324 -132879) (11511 -126970) (20525 -106463) (20685 -113200) (11978 -113048) (9972 -107468) (14628 -102499) (38313 -101633) (33395 -106146) (27626 -102840) (36565 -143620) (51763 -134559) (38363 -94950) (14797 -93557) (4140 -140033) (11118 -145876) (57040 -128216) (65171 -129615) (68024 -137356) (44047 -92919) (45789 -86288) (42159 -81688) (17166 -151488) (15330 -159531) (21378 -165143) (336 -130773) (42667 -146513) (2490 -105157) (-5474 -136631) (-3307 -144593) (50799 -148562) (57410 -143625) (-6916 -107836) (-9845 -115550) (7640 -88439) (-1351 -90431) (-1499 -96662) (-8617 -86520) (-12134 -101443) (7444 -161964) (70448 -123273) (54001 -85505) (-13453 -134527) (51769 -156755) (52474 -107587) (59302 -102020) (58706 -93792) (66727 -105619) (7281 -119886))
STRUCTURE-BONDS ((62 18 1) (15 62 2) (59 60 2) (59 61 1) (58 59 1) (9 58 1) (49 51 1) (49 50 2) (48 49 1) (46 52 1) (46 47 2) (44 57 1) (44 45 2) (42 56 1) (42 43 2) (41 46 1) (40 44 1) (39 42 1) (37 38 2) (37 53 1) (36 37 1) (34 55 1) (34 35 2) (33 34 1) (31 54 1) (31 32 2) (30 31 1) (29 36 1) (27 48 1) (26 33 1) (25 30 1) (22 23 1) (22 21 2) (21 26 1 :DOWN) (20 27 1) (20 19 1) (19 41 1 :UP) (19 18 2) (18 17 1) (16 23 1) (17 16 1) (16 20 2) (15 14 1) (14 28 1 :DOWN) (14 39 1 :UP) (14 13 1) (13 29 1 :DOWN) (13 12 1) (11 12 2) (15 11 1) (10 22 1) (21 9 1) (8 10 1) (9 8 2) (8 6 1) (6 7 2) (5 7 1) (4 24 1 :DOWN) (4 40 1 :UP) (7 3 1) (3 4 1) (3 25 1 :DOWN) (2 5 1) (4 2 1) (12 1 1) (2 1 2)) ((62 18 1) (15 62 2) (59 60 2) (59 61 1) (58 59 1) (9 58 1) (49 51 1) (49 50 2) (48 49 1) (46 52 1) (46 47 2) (44 57 1) (44 45 2) (42 56 1) (42 43 2) (41 46 1) (40 44 1) (39 42 1) (37 38 2) (37 53 1) (36 37 1) (34 55 1) (34 35 2) (33 34 1) (31 54 1) (31 32 2) (30 31 1) (29 36 1) (27 48 1) (26 33 1) (25 30 1) (22 23 1) (22 21 2) (21 26 1 :DOWN) (20 27 1) (20 19 1) (19 41 1 :UP) (19 18 2) (18 17 1) (16 23 1) (17 16 1) (16 20 2) (15 14 1) (14 28 1 :DOWN) (14 39 1) (14 13 1) (13 29 1 :DOWN) (13 12 1) (11 12 2) (15 11 1) (10 22 1) (21 9 1) (8 10 1) (9 8 2) (8 6 1) (6 7 2) (5 7 1) (4 24 1 :DOWN) (4 40 1 :UP) (7 3 1) (3 4 1) (3 25 1 :DOWN) (2 5 1) (4 2 1) (12 1 1) (2 1 2))
CPD-10276 2-hydroxy-2-methylbutyronitrile DISPLAY-COORDS-2D ((-2795 -3050) (-2110 -2615) (-1362 -2609) (-537 -2593) (-1362 -3437) (472 -2587) (-1357 -1486)) ((-2785 -3040) (-2103 -2606) (-1357 -2600) (-535 -2584) (-1357 -3425) (470 -2578) (-1352 -1481))
HCN hydrogen cyanide DISPLAY-COORDS-2D ((598 -8271) (-8271 -8271)) ((723 -10000) (9950 -10000) (-10000 -10000))
STRUCTURE-BONDS ((1 2 3)) ((2 1 1) (1 3 3))
STRUCTURE-ATOMS (C N) (C H N)
NITRIC-OXIDE nitric oxide DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
NITROGEN-MOLECULE N2 DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
OXYGEN-MOLECULE oxygen DISPLAY-COORDS-2D ((-413 -413) (412 -413)) ((-1000 -1000) (997 -1000))
13-HYDROXY-MAGNESIUM-PROTOPORP 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester AROMATIC-RINGS NIL ((13 12 11 37 10) (4 3 2 39 1))
ATOM-CHARGES (42 -1) NIL
STRUCTURE-BONDS ((32 45 1) (38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (38 17 1) (16 18 1) (16 38 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (37 11 1) (10 20 2) (13 10 1) (10 37 1) (1 19 1) (8 20 1) (36 8 2) (7 9 2) (7 36 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (39 2 1) (4 1 2) (1 39 1)) ((32 45 1) (38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (38 17 2) (16 18 2) (16 38 1) (15 16 1) (14 17 1) (14 15 2) (12 13 :AROMATIC) (11 18 1) (11 12 :AROMATIC) (37 11 :AROMATIC) (10 20 1) (13 10 :AROMATIC) (10 37 :AROMATIC) (1 19 2) (8 20 2) (36 8 1) (7 9 1) (7 36 2) (6 7 1) (5 8 1) (5 6 2) (2 9 2) (3 4 :AROMATIC) (2 3 :AROMATIC) (39 2 :AROMATIC) (4 1 :AROMATIC) (1 39 :AROMATIC))
131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester AROMATIC-RINGS NIL ((13 12 11 37 10) (4 3 2 39 1))
ATOM-CHARGES (42 -1) NIL
STRUCTURE-BONDS ((32 45 2) (38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 2) (38 17 1) (16 18 1) (16 38 2) (15 16 1) (14 17 1) (14 15 2) (12 13 2) (11 18 2) (11 12 1) (37 11 1) (10 20 2) (13 10 1) (10 37 1) (1 19 1) (8 20 1) (36 8 2) (7 9 2) (7 36 1) (6 7 1) (5 8 1) (5 6 2) (2 9 1) (3 4 1) (2 3 2) (39 2 1) (4 1 2) (1 39 1)) ((32 45 2) (38 40 :COORDINATION) (36 40 :COORDINATION) (39 40 1) (37 40 1) (44 35 1) (34 43 2) (34 44 1) (33 34 1) (32 33 1) (31 42 1) (31 41 2) (30 31 1) (29 30 1) (6 29 1) (5 28 1) (13 27 1) (25 26 2) (12 25 1) (15 24 1) (22 23 2) (14 22 1) (4 21 1) (3 32 1) (17 19 1) (38 17 2) (16 18 2) (16 38 1) (15 16 1) (14 17 1) (14 15 2) (12 13 :AROMATIC) (11 18 1) (11 12 :AROMATIC) (37 11 :AROMATIC) (10 20 1) (13 10 :AROMATIC) (10 37 :AROMATIC) (1 19 2) (8 20 2) (36 8 1) (7 9 1) (7 36 2) (6 7 1) (5 8 1) (5 6 2) (2 9 2) (3 4 :AROMATIC) (2 3 :AROMATIC) (39 2 :AROMATIC) (4 1 :AROMATIC) (1 39 :AROMATIC))
CPD-397 S-methyl-L-methionine ATOM-CHARGES ((9 -1) (7 1) (1 1)) ((7 1))
DISPLAY-COORDS-2D ((4999 4362) (4989 3456) (5766 3183) (5766 2374) (4303 2998) (3526 3276) (2782 2920) (1911 3480) (6437 3658) (2796 1831)) ((4561 3980) (4552 3153) (5261 2904) (5261 2166) (3926 2735) (3217 2989) (2538 2664) (1744 3175) (5873 3338) (2551 1671))
CPD-7670 dimethylsulfide DISPLAY-COORDS-2D ((-1972 -1319) (-3401 -1319) (-2687 -906)) ((-1973 -1319) (-3402 -1319) (-2688 -906))
CPD-9269 alliin ATOM-CHARGES ((11 1) (10 -1)) NIL
DISPLAY-COORDS-2D ((393120 -39310) (321680 1940) (250230 -39310) (178780 1940) (107350 -39310) (35900 1940) (-35550 -39310) (178780 84440) (393120 -121810) (464570 1940) (321680 84440)) ((209660 -121560) (157050 -70610) (109480 -122700) (-27130 -114410) (-79740 -56350) (-150010 -119450) (159570 -1520) (111990 67080) (222270 44380) (208280 -189510) (267320 -58450) (324980 -121560) (42220 -51780) (44050 32420))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (6 7 2) (4 8 2) (1 9 2) (1 10 1) (2 11 1)) ((11 12 1) (11 1 1) (1 2 1) (2 3 1) (3 13 1) (13 4 1) (4 5 1) (5 6 2) (2 7 1 :UP) (7 9 1) (7 8 1) (1 10 2) (13 14 2))
STRUCTURE-ATOMS (C C C S C C C O O O N) (C C C C C C N H H O O H S O)
CPD-9273 allylsulfenate DISPLAY-COORDS-2D ((-43749 -3125) (-36604 -7250) (-29460 -3125) (-22315 -7250) (-15171 -3125)) ((-43750 -3125) (-36605 -7250) (-29461 -3125) (-22316 -7250) (-15171 -3125))
CPD-9280 ethiin ATOM-CHARGES ((10 1) (9 -1)) NIL
DISPLAY-COORDS-2D ((393110 -39310) (321670 1940) (250220 -39310) (178770 1940) (107350 -39310) (35900 1940) (178770 84440) (393110 -121810) (464560 1940) (321670 84440)) ((-452310 -46800) (-374760 11850) (-208440 12780) (-146960 -40320) (-75630 1150) (-1670 -58190) (-76610 89470) (-4970 145090) (-147470 -122660) (-289110 -47400) (-289110 -129750))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 1) (4 7 2) (1 8 2) (1 9 1) (2 10 1)) ((1 2 1) (2 10 1) (10 3 1) (3 4 1) (4 5 1) (4 9 1) (5 6 2) (5 7 1) (7 8 1) (10 11 2))
STRUCTURE-ATOMS (C C C S C C O O O N) (C C C C C O O H N S O)
CPD-9304 1-propenylsulfenate DISPLAY-COORDS-2D ((12317 -5141) (5172 -1016) (-1972 -5141) (-9117 -1016) (-16262 -5141)) ((-45625 -1250) (-38480 -5375) (-31336 -1250) (-24191 -5375) (-24164 -17058))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 2) (4 5 1)) ((4 5 1) (3 4 1) (2 3 2) (1 2 1))
STRUCTURE-ATOMS (O S C C C) (C C C S O)
CPD-9307 isoalliin ATOM-CHARGES ((10 1) (9 -1)) ((7 -1) (6 1))
DISPLAY-COORDS-2D ((393100 -39310) (321660 1940) (250210 -39310) (178760 1940) (107350 -39310) (35900 1940) (178760 84440) (393100 -121810) (464550 1940) (321660 84440) (-35550 -39310)) ((-52500 17500) (-45355 13375) (-38211 17500) (-23921 17500) (-16776 13375) (-31066 13375) (-31066 5125) (-16776 5125) (-9632 17500) (-2487 13375) (-9632 25750))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 1) (4 5 1) (5 6 2) (4 7 2) (1 8 2) (1 9 1) (2 10 1) (6 11 1)) ((9 11 2) (9 10 1) (6 7 1) (5 8 1) (5 9 1) (4 5 1) (6 4 1) (3 6 1) (2 3 2) (1 2 1))
STRUCTURE-ATOMS (C C C S C C O O O N C) (C C C C C S O N C O O)
CPD-9311 ethylsulfenate DISPLAY-COORDS-2D ((-38792 -1313) (-31647 2812) (-24502 -1313) (-17358 2812)) ((-38793 -1313) (-31648 2812) (-24503 -1313) (-17359 2812))
GLUTATHIONE glutathione ATOM-CHARGES ((18 -1) (17 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((-36154 -23173) (21959 -23294) (485 -19412) (-29239 -10798) (29117 -10798) (-36397 -7522) (29117 -19412) (14923 -11404) (-14438 -19412) (7401 -31301) (-22081 -23294) (-7158 -23294) (7401 -23294) (1213 -36397) (14923 -19412) (21838 -7522) (-21959 -7522) (36276 -7401) (-29239 -19412) (-7158 -31180)) ((-99333 -63667) (60333 -64000) (1333 -53333) (-80333 -29667) (80000 -29667) (-100000 -20667) (80000 -53333) (41000 -31333) (-39667 -53333) (20333 -86000) (-60667 -64000) (-19667 -64000) (20333 -64000) (3333 -100000) (41000 -53333) (60000 -20667) (-60333 -20667) (99667 -20333) (-80333 -53333) (-19667 -85667))
S-HYDROXYMETHYLGLUTATHIONE S-hydroxymethylglutathione ATOM-CHARGES ((8 -1) (7 -1) (1 1)) NIL
DISPLAY-COORDS-2D ((1427 -4097) (8798 -3380) (3570 -2036) (716 -2036) (5712 -4097) (3609 0) (8081 -2141) (0 -3274) (4220 -601) (2856 -3273) (2141 -2860) (7370 -3378) (5012 -1884) (6564 -2668) (4284 -3273) (4220 -1426) (8084 -2965) (3570 -2860) (713 -2860) (5712 -3273) (1427 -3273) (4998 -2860)) ((2331 -6693) (14371 -5522) (5831 -3325) (1169 -3325) (9331 -6693) (5896 0) (13201 -3497) (0 -5349) (6894 -982) (4665 -5346) (3498 -4672) (12039 -5518) (8187 -3078) (10723 -4358) (6998 -5346) (6893 -2330) (13206 -4844) (5831 -4672) (1164 -4672) (9331 -5346) (2331 -5346) (8165 -4672))
THZ 4-methyl-5-(β-hydroxyethyl)thiazole AROMATIC-RINGS NIL (2 3 4 5 1)
DISPLAY-COORDS-2D ((19800 -18059) (19800 -9809) (34044 -9809) (34044 -18059) (26899 -22183) (13967 -3974) (12650 -22174) (5511 -18039) (-1640 -22155)) ((18000 -16417) (18000 -8917) (30949 -8917) (30949 -16417) (24454 -20166) (12697 -3613) (11500 -20158) (5010 -16399) (-1491 -20141))
STRUCTURE-BONDS ((8 9 1) (7 8 1) (1 7 1) (2 6 1) (3 2 1) (1 5 1) (5 4 1) (4 3 2) (2 1 2)) ((8 9 1) (7 8 1) (1 7 1) (2 6 1) (3 2 :AROMATIC) (1 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (2 1 :AROMATIC))
THZ-P 4-methyl-5-(β-hydroxyethyl)thiazole phosphate AROMATIC-RINGS NIL (2 3 4 5 1)
ATOM-CHARGES ((7 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((19800 -34560) (12650 -38675) (5511 -34540) (-1640 -38656) (-9900 -38638) (-9891 -30388) (-9919 -46888) (-18150 -38630) (26475 -39409) (22349 -26714) (30600 -26714) (33150 -34560) (16516 -20879)) ((18000 -31417) (18000 -23917) (30949 -23917) (30949 -31417) (24454 -35166) (12697 -18613) (11500 -35158) (5010 -31399) (-1491 -35141) (-9000 -35125) (-8992 -27625) (-9017 -42625) (-16500 -35117))
STRUCTURE-BONDS ((5 8 2) (5 7 1) (5 6 1) (4 5 1) (3 4 1) (2 3 1) (1 2 1) (9 1 1) (1 10 2) (10 11 1) (11 12 2) (9 12 1) (10 13 1)) ((10 13 2) (10 12 1) (10 11 1) (9 10 1) (8 9 1) (7 8 1) (1 7 1) (2 6 1) (3 2 :AROMATIC) (1 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (2 1 :AROMATIC))
STRUCTURE-ATOMS (C C C O P O O O S C N C C) (C C N C S C C C O P O O O)
CPD-239 cysteamine ATOM-CHARGES (4 1) NIL
DISPLAY-COORDS-2D ((-9579 -18379) (-2434 -14254) (4710 -18379) (11855 -14254)) ((-8708 -16708) (-2213 -12958) (4282 -16708) (10777 -12958))
CPD-7671 methanethiol DISPLAY-COORDS-2D ((555 410) (472 410)) ((558 412) (475 412))
HSCN thiocyanate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((-354 -1219) (390 -1219) (-1219 -1219)) ((9967 -10000) (-2904 -10000) (3201 -10000) (-10000 -10000))
STRUCTURE-BONDS ((2 1 1) (1 3 3)) ((3 2 1) (2 4 3) (1 3 1))
STRUCTURE-ATOMS (C S N) (H C S N)
3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN phlorisovalerophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
STRUCTURE-BONDS ((9 11 1) (9 10 1) (8 9 1) (7 12 2) (7 8 1) (1 7 1) (6 14 1) (4 15 1) (2 13 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((9 11 1) (9 10 1) (8 9 1) (7 12 2) (7 8 1) (1 7 1) (6 14 1) (4 15 1) (2 13 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
CPD-4441 cis-zeatin AROMATIC-RINGS NIL ((6 11 15 16 17) (10 5 9 14 15 16))
DISPLAY-COORDS-2D ((0 -3102) (0 -4752) (1429 -3102) (2143 -1040) (4842 -1452) (714 -4340) (2143 -3515) (2143 -1865) (2858 -627) (4357 -2120) (2858 -3102) (714 -3515) (2858 -2277) (3572 -1865) (3572 -1040) (4357 -785)) ((4612 0) (0 -3102) (0 -4752) (1429 -3102) (2143 -1040) (4842 -1452) (714 -4340) (2143 -3515) (2143 -1865) (2858 -627) (4357 -2120) (2858 -3102) (714 -3515) (2858 -2277) (3572 -1865) (3572 -1040) (4357 -785))
STRUCTURE-BONDS ((1 12 1) (2 6 1) (3 7 1) (3 12 2) (8 4 2) (4 9 1) (10 5 2) (5 16 1) (6 12 1) (7 11 1) (13 8 1) (9 15 2) (14 10 1) (11 13 1) (14 13 2) (15 14 1) (16 15 1)) ((1 17 1) (2 13 1) (3 7 1) (4 8 1) (4 13 2) (9 5 :AROMATIC) (5 10 :AROMATIC) (11 6 :AROMATIC) (6 17 :AROMATIC) (7 13 1) (8 12 1) (14 9 :AROMATIC) (10 16 :AROMATIC) (15 11 :AROMATIC) (12 14 1) (15 14 :AROMATIC) (16 15 :AROMATIC) (17 16 :AROMATIC))
STRUCTURE-ATOMS (C O C C C C C N N N N C C C C N) (H C O C C C C C N N N N C C C C N)
CPD-4442 cis-zeatin riboside AROMATIC-RINGS NIL (7 15 8 14 9 10)
DISPLAY-COORDS-2D ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (-22411 -6350) (-29252 -1740) (-33377 -8885) (27459 -18958) (34717 -15036)) ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (-22411 -6350) (-29252 -1740) (-33377 -8885) (-35287 3885) (27459 -18958) (34717 -15036))
STRUCTURE-BONDS ((24 25 1) (23 4 1) (22 23 1) (19 24 1) (19 20 1) (18 19 2) (17 18 1) (16 17 1) (7 16 1) (12 11 1) (13 11 2) (13 10 1) (10 9 2) (9 12 1) (9 14 1) (14 8 2) (8 15 1) (15 7 2) (7 10 1) (3 12 1) (2 6 1) (1 5 1) (2 3 1) (1 2 1) (22 1 1) (21 3 1) (21 22 1)) ((25 26 1) (23 4 1) (22 23 1) (19 25 1) (19 20 1) (18 19 2) (17 18 1) (16 17 1) (7 16 1) (12 11 1) (13 11 2) (13 10 1) (10 9 :AROMATIC) (9 12 1) (9 14 :AROMATIC) (14 8 :AROMATIC) (8 15 :AROMATIC) (15 7 :AROMATIC) (7 10 :AROMATIC) (3 12 1) (2 6 1) (1 5 1) (22 24 1) (2 3 1) (1 2 1) (22 1 1) (21 3 1) (21 22 1))
STRUCTURE-ATOMS (C C C O O O C C C C C N N N N N C C C C O C C C O) (C C C O O O C C C C C N N N N N C C C C O C C H C O)
CPD-4443 cis-zeatin riboside monophosphate AROMATIC-RINGS NIL (11 19 12 18 13 14)
ATOM-CHARGES ((8 -1) (6 -1)) NIL
DISPLAY-COORDS-2D ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-41731 -15502) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (-22411 -6350) (-29252 -1740) (-33377 -8885) (27459 -18958) (34717 -15036)) ((-26981 6191) (-18736 6482) (-15912 -1269) (-30065 -15447) (-35871 -21308) (-30010 -27114) (-41676 -27170) (-41731 -15502) (-32063 12690) (-14126 13324) (-1919 -27522) (-16097 -29303) (-10550 -16135) (-2947 -19336) (-1823 -6035) (-9855 -7914) (2447 -13094) (-17125 -21118) (-8494 -32506) (5685 -30724) (12942 -26802) (19968 -31127) (27226 -27205) (34251 -31529) (-22411 -6350) (-29252 -1740) (-33377 -8885) (-35287 3885) (27459 -18958) (34717 -15036))
STRUCTURE-BONDS ((28 29 1) (27 4 1) (26 27 1) (23 28 1) (23 24 1) (22 23 2) (21 22 1) (20 21 1) (11 20 1) (16 15 1) (17 15 2) (17 14 1) (14 13 2) (13 16 1) (13 18 1) (18 12 2) (12 19 1) (19 11 2) (11 14 1) (3 16 1) (2 10 1) (1 9 1) (5 7 2) (5 6 1) (5 8 1) (4 5 1) (2 3 1) (1 2 1) (26 1 1) (25 3 1) (25 26 1)) ((29 30 1) (27 4 1) (26 27 1) (23 29 1) (23 24 1) (22 23 2) (21 22 1) (20 21 1) (11 20 1) (16 15 1) (17 15 2) (17 14 1) (14 13 :AROMATIC) (13 16 1) (13 18 :AROMATIC) (18 12 :AROMATIC) (12 19 :AROMATIC) (19 11 :AROMATIC) (11 14 :AROMATIC) (3 16 1) (2 10 1) (1 9 1) (5 7 2) (5 6 1) (5 8 1) (4 5 1) (26 28 1) (2 3 1) (1 2 1) (26 1 1) (25 3 1) (25 26 1))
STRUCTURE-ATOMS (C C C O P O O O O O C C C C C N N N N N C C C C O C C C O) (C C C O P O O O O O C C C C C N N N N N C C C C O C C H C O)
CPD-7104 phlorisobutyrophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
STRUCTURE-BONDS ((8 14 1) (8 9 1) (7 10 2) (7 8 1) (1 7 1) (6 12 1) (4 13 1) (2 11 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((8 14 1) (8 9 1) (7 10 2) (7 8 1) (1 7 1) (6 12 1) (4 13 1) (2 11 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
CPD-8653 betanidin AROMATIC-RINGS NIL (17 26 27 16 19 20)
ATOM-CHARGES ((22 -1) (15 1) (13 -1) (12 -1)) ((15 1))
DISPLAY-COORDS-2D ((78550 -106880) (221450 -106880) (221450 -24370) (78550 -24370) (150000 -148130) (150000 -230630) (78550 -271880) (150000 16880) (292890 16880) (7110 16880) (372580 -4480) (292890 99380) (7110 99380) (-72580 -4480) (78550 -354380) (-69120 -505830) (-71570 -340850) (80540 -487850) (1710 -463520) (480 -381030) (200090 -473080) (288820 -456790) (207560 -558700) (159280 -429770) (-142400 -383150) (-141170 -465650) (-214450 -342970) (-212000 -507950)) ((78550 -106880) (221450 -106880) (221450 -24370) (78550 -24370) (150000 -148130) (150000 -230630) (78550 -271880) (150000 16880) (292890 16880) (7110 16880) (372580 -4480) (292890 99380) (7110 99380) (-72580 -4480) (78550 -354380) (-69120 -505830) (-71570 -340850) (80540 -487850) (1710 -463520) (480 -381030) (200090 -473080) (288820 -456790) (207560 -558700) (159280 -429770) (201120 -358060) (-142400 -383150) (-141170 -465650) (-214450 -342970) (-212000 -507950))
STRUCTURE-BONDS ((26 28 1) (25 27 1) (26 25 1) (21 23 2) (21 22 1) (24 21 1 :UP) (20 19 2) (18 19 1) (24 18 1) (17 20 1) (25 17 2) (16 26 2) (19 16 1) (20 15 1) (24 15 1) (10 14 2) (10 13 1) (9 12 1) (9 11 2) (7 15 2) (6 7 1) (5 6 2) (4 10 1 :DOWN) (3 9 1) (3 2 2) (8 3 1) (4 8 1) (1 4 1) (5 2 1) (5 1 1)) ((27 29 1) (26 28 1) (27 26 :AROMATIC) (24 25 1 :DOWN) (21 23 2) (21 22 1) (24 21 1 :UP) (20 19 :AROMATIC) (18 19 1) (24 18 1) (17 20 :AROMATIC) (26 17 :AROMATIC) (16 27 :AROMATIC) (19 16 :AROMATIC) (20 15 1) (24 15 1) (10 14 2) (10 13 1) (9 12 1) (9 11 2) (7 15 2) (6 7 1) (5 6 2) (4 10 1 :DOWN) (3 9 1) (3 2 2) (8 3 1) (4 8 1) (1 4 1) (5 2 1) (5 1 1))
STRUCTURE-ATOMS (C C C C C C C N C C O O O O N C C C C C C O O C C C O O) (C C C C C C C N C C O O O O N C C C C C C O O C H C C O O)
CPD-8890 betanidin quinone ATOM-CHARGES ((22 -1) (15 1) (13 -1) (12 -1)) ((15 1))
DISPLAY-COORDS-2D ((78550 -106880) (221450 -106880) (221450 -24370) (78550 -24370) (150000 -148130) (150000 -230630) (78550 -271880) (150000 16880) (292890 16880) (7110 16880) (372570 -4480) (292890 99380) (7110 99380) (-72580 -4480) (78550 -354370) (-69120 -505820) (-71570 -340840) (80540 -487840) (1710 -463510) (480 -381020) (200090 -473070) (288820 -456780) (207560 -558690) (159280 -429760) (-142400 -383140) (-214450 -342960) (-141170 -465640) (-212620 -506890)) ((78550 -106880) (221450 -106880) (221450 -24370) (78550 -24370) (150000 -148130) (150000 -230630) (78550 -271880) (150000 16880) (292890 16880) (7110 16880) (372580 -4480) (292890 99380) (7110 99380) (-72580 -4480) (78550 -354380) (-69120 -505830) (-71570 -340850) (80540 -487850) (1710 -463520) (480 -381030) (200090 -473080) (288820 -456790) (207560 -558700) (159280 -429770) (201120 -358060) (-142400 -383150) (-214450 -342970) (-141170 -465650) (-212620 -506900))
STRUCTURE-BONDS ((27 28 2) (25 26 2) (27 25 1) (21 23 2) (21 22 1) (24 21 1 :UP) (19 20 1) (18 19 1) (24 18 1) (17 20 2) (25 17 1) (16 27 1) (19 16 2) (20 15 1) (24 15 1) (10 14 2) (10 13 1) (9 12 1) (9 11 2) (7 15 2) (6 7 1) (5 6 2) (4 10 1 :DOWN) (3 9 1) (3 2 2) (8 3 1) (4 8 1) (1 4 1) (5 2 1) (5 1 1)) ((28 29 2) (26 27 2) (28 26 1) (24 25 1 :DOWN) (21 23 2) (21 22 1) (24 21 1 :UP) (19 20 1) (18 19 1) (24 18 1) (17 20 2) (26 17 1) (16 28 1) (19 16 2) (20 15 1) (24 15 1) (10 14 2) (10 13 1) (9 12 1) (9 11 2) (7 15 2) (6 7 1) (5 6 2) (4 10 1 :DOWN) (3 9 1) (3 2 2) (8 3 1) (4 8 1) (1 4 1) (5 2 1) (5 1 1))
STRUCTURE-ATOMS (C C C C C C C N C C O O O O N C C C C C C O O C C O C O) (C C C C C C C N C C O O O O N C C C C C C O O C H C O C O)
CPD-591 cyanidin ATOM-CHARGES ((9 1) (5 -1) (3 -1)) ((9 1))
DISPLAY-COORDS-2D ((-36710 44160) (320850 -245300) (-180380 125040) (35650 2660) (106950 43100) (-250620 1600) (249560 -203790) (177180 -321920) (-35650 -122910) (-180380 -122910) (178250 -246360) (108010 -204850) (-321920 -121850) (36710 -81410) (178250 -81410) (249560 -121850) (-250620 -81410) (-108010 1600) (-108010 -81410) (-180380 43100) (108010 -122910)) ((-36710 44160) (320840 -245290) (-180380 125040) (35650 2660) (106950 43100) (-250610 1600) (249550 -203790) (177180 -321910) (-35650 -122910) (-180380 -122910) (178250 -246350) (108010 -204850) (-321910 -121850) (36710 -81410) (178250 -81410) (249550 -121850) (-250610 -81410) (-108010 1600) (-108010 -81410) (-180380 43100) (108010 -122910))
STRUCTURE-BONDS ((1 18 1) (4 5 1) (4 1 2) (6 20 2) (7 2 1) (7 11 2) (8 11 1) (9 14 2) (10 17 2) (11 12 1) (12 21 2) (14 21 1) (14 4 1) (15 16 2) (16 7 1) (17 13 1) (17 6 1) (18 19 2) (19 9 1) (19 10 1) (20 3 1) (20 18 1) (21 15 1)) ((21 15 :AROMATIC) (20 18 :AROMATIC) (20 3 1) (19 10 :AROMATIC) (19 9 1) (18 19 :AROMATIC) (17 6 :AROMATIC) (17 13 1) (16 7 :AROMATIC) (15 16 :AROMATIC) (14 4 1) (14 21 1) (12 21 :AROMATIC) (11 12 :AROMATIC) (10 17 :AROMATIC) (9 14 2) (8 11 1) (7 11 :AROMATIC) (7 2 1) (6 20 :AROMATIC) (4 1 2) (4 5 1) (1 18 1))
CPD-7090 delphinidin ATOM-CHARGES ((12 -1) (11 -1) (6 1)) ((6 1))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 13 2) (5 9 2) (9 13 1) (7 10 1) (8 11 1) (9 12 1) (13 14 1) (15 14 2) (14 16 1) (17 15 1) (18 17 2) (16 19 2) (19 18 1) (17 20 1) (18 21 1) (19 22 1)) ((19 22 1) (18 21 1) (17 20 1) (19 18 :AROMATIC) (16 19 :AROMATIC) (18 17 :AROMATIC) (17 15 :AROMATIC) (14 16 :AROMATIC) (15 14 :AROMATIC) (13 14 1) (9 12 1) (8 11 1) (7 10 1) (9 13 1) (5 9 2) (6 13 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
PELARGONIDIN-CMPD pelargonidin AROMATIC-RINGS NIL ((15 17 18 19 16 14) (3 4 8 2 7 1))
STRUCTURE-BONDS ((18 20 1) (19 18 2) (16 19 1) (18 17 1) (17 15 2) (14 16 2) (15 14 1) (13 14 1) (9 12 1) (8 11 1) (7 10 1) (9 13 1) (5 9 2) (6 13 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((18 20 1) (19 18 :AROMATIC) (16 19 :AROMATIC) (18 17 :AROMATIC) (17 15 :AROMATIC) (14 16 :AROMATIC) (15 14 :AROMATIC) (13 14 1) (9 12 1) (8 11 1) (7 10 1) (9 13 1) (5 9 2) (6 13 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
PELARGONIDIN-3-GLUCOSIDE-CMPD pelargonidin-3-O-β-D-glucoside AROMATIC-RINGS NIL ((14 16 17 18 15 13) (3 4 8 2 7 1))
STRUCTURE-BONDS ((27 31 1) (25 27 1 :UP) (24 30 1 :DOWN) (23 29 1 :UP) (22 28 1 :DOWN) (23 22 1) (24 23 1) (25 24 1) (26 25 1) (21 22 1) (21 26 1) (20 21 1 :DOWN) (17 19 1) (18 17 2) (15 18 1) (17 16 1) (16 14 2) (13 15 2) (14 13 1) (12 13 1) (9 20 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((27 31 1) (25 27 1 :UP) (24 30 1 :DOWN) (23 29 1 :UP) (22 28 1 :DOWN) (23 22 1) (24 23 1) (25 24 1) (26 25 1) (21 22 1) (21 26 1) (20 21 1 :DOWN) (17 19 1) (18 17 :AROMATIC) (15 18 :AROMATIC) (17 16 :AROMATIC) (16 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 20 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD1F-766 cyanidin-3-O-β-D-glucoside ATOM-CHARGES ((11 -1) (6 1)) ((6 1))
STRUCTURE-BONDS ((1 7 2) (3 1 1) (7 2 1) (2 8 2) (8 4 1) (6 3 1) (4 3 2) (4 5 1) (6 12 2) (5 9 2) (9 12 1) (7 10 1) (8 11 1) (9 18 1) (12 13 1) (14 13 2) (13 15 1) (30 14 1) (16 30 2) (15 31 2) (31 16 1) (16 17 1) (18 19 1 :DOWN) (19 24 1) (19 20 1) (24 23 1) (23 22 1) (22 21 1) (21 20 1) (20 26 1 :DOWN) (21 27 1 :UP) (22 28 1 :DOWN) (23 25 1 :UP) (25 29 1) (30 32 1)) ((30 32 1) (25 29 1) (23 25 1 :UP) (22 28 1 :DOWN) (21 27 1 :UP) (20 26 1 :DOWN) (21 20 1) (22 21 1) (23 22 1) (24 23 1) (19 20 1) (19 24 1) (18 19 1 :DOWN) (16 17 1) (31 16 :AROMATIC) (15 31 :AROMATIC) (16 30 :AROMATIC) (30 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7144 pelargonidin-3-O-rutinoside AROMATIC-RINGS NIL ((14 29 16 41 15 13) (3 4 8 2 7 1))
STRUCTURE-BONDS ((37 38 1 :UP) (36 39 1 :UP) (35 40 1 :DOWN) (33 34 1 :UP) (33 32 1) (35 33 1) (36 35 1) (37 36 1) (37 31 1) (32 31 1) (30 31 1) (25 30 1) (23 25 1 :DOWN) (22 28 1 :UP) (21 27 1 :DOWN) (20 26 1 :UP) (21 20 1) (22 21 1) (23 22 1) (24 23 1) (19 20 1) (19 24 1) (18 19 1 :DOWN) (16 17 1) (41 16 2) (15 41 1) (16 29 1) (29 14 2) (13 15 2) (14 13 1) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 1) (6 3 1) (8 4 2) (2 8 1) (7 2 2) (3 1 2) (1 7 1)) ((37 38 1 :UP) (36 39 1 :UP) (35 40 1 :DOWN) (33 34 1 :UP) (33 32 1) (35 33 1) (36 35 1) (37 36 1) (37 31 1) (32 31 1) (30 31 1) (25 30 1) (23 25 1 :DOWN) (22 28 1 :UP) (21 27 1 :DOWN) (20 26 1 :UP) (21 20 1) (22 21 1) (23 22 1) (24 23 1) (19 20 1) (19 24 1) (18 19 1 :DOWN) (16 17 1) (41 16 :AROMATIC) (15 41 :AROMATIC) (16 29 :AROMATIC) (29 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (12 13 1) (9 18 1) (8 11 1) (7 10 1) (9 12 1) (5 9 2) (6 12 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (8 4 :AROMATIC) (2 8 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
CPD-7148 pelargonidin-3-O-rutinoside-5-O-β-D-glucoside AROMATIC-RINGS NIL ((12 27 14 39 13 11) (3 4 40 2 7 1))
STRUCTURE-BONDS ((48 49 1 :DOWN) (47 50 1 :UP) (46 51 1 :DOWN) (45 52 1) (44 45 1 :UP) (47 48 1) (46 47 1) (44 46 1) (43 44 1) (43 42 1) (48 42 1) (41 42 1 :DOWN) (40 41 1) (35 36 1 :DOWN) (34 37 1 :DOWN) (33 38 1 :UP) (31 32 1 :DOWN) (31 30 1) (33 31 1) (34 33 1) (35 34 1) (35 29 1) (30 29 1) (28 29 1) (23 28 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (16 17 1 :DOWN) (14 15 1) (39 14 2) (13 39 1) (14 27 1) (27 12 2) (11 13 2) (12 11 1) (10 11 1) (8 16 1) (7 9 1) (8 10 1) (5 8 2) (6 10 2) (4 5 1) (4 3 1) (6 3 1) (40 4 2) (2 40 1) (7 2 2) (3 1 2) (1 7 1)) ((48 49 1 :DOWN) (47 50 1 :UP) (46 51 1 :DOWN) (45 52 1) (44 45 1 :UP) (47 48 1) (46 47 1) (44 46 1) (43 44 1) (43 42 1) (48 42 1) (41 42 1 :DOWN) (40 41 1) (35 36 1 :DOWN) (34 37 1 :DOWN) (33 38 1 :UP) (31 32 1 :DOWN) (31 30 1) (33 31 1) (34 33 1) (35 34 1) (35 29 1) (30 29 1) (28 29 1) (23 28 1) (21 23 1 :UP) (20 26 1 :DOWN) (19 25 1 :UP) (18 24 1 :DOWN) (19 18 1) (20 19 1) (21 20 1) (22 21 1) (17 18 1) (17 22 1) (16 17 1 :DOWN) (14 15 1) (39 14 :AROMATIC) (13 39 :AROMATIC) (14 27 :AROMATIC) (27 12 :AROMATIC) (11 13 :AROMATIC) (12 11 :AROMATIC) (10 11 1) (8 16 1) (7 9 1) (8 10 1) (5 8 2) (6 10 2) (4 5 1) (4 3 :AROMATIC) (6 3 1) (40 4 :AROMATIC) (2 40 :AROMATIC) (7 2 :AROMATIC) (3 1 :AROMATIC) (1 7 :AROMATIC))
APIGENIN naringenin chalcone AROMATIC-RINGS NIL ((1 13 7 10 12 4) (19 18 16 8 17 11))
DISPLAY-COORDS-2D ((-18072 -19577) (-3551 5162) (-32163 -19577) (-10755 -15595) (-18072 5162) (3657 -7207) (-25065 -7207) (17857 -32057) (-3551 -3011) (-18072 -3011) (10755 -19684) (-10755 -7207) (-25065 -15595) (3657 -15595) (-3551 -19684) (24956 -27969) (10755 -27859) (25065 -19684) (17963 -15705) (32057 -32163)) ((-5619 -6087) (-1104 1605) (-10000 -6087) (-3344 -4849) (-5619 1605) (1137 -2241) (-7793 -2241) (5552 -9967) (-1104 -936) (-5619 -936) (3344 -6120) (-3344 -2241) (-7793 -4849) (1137 -4849) (-1104 -6120) (7759 -8696) (3344 -8662) (7793 -6120) (5585 -4883) (9967 -10000))
STRUCTURE-BONDS ((19 11 2) (18 19 1) (17 8 2) (16 20 1) (16 18 2) (14 11 1) (14 6 2) (13 3 1) (13 1 2) (12 4 2) (12 10 1) (11 17 1) (10 5 1) (10 7 2) (9 2 2) (9 12 1) (8 16 1) (7 13 1) (6 9 1) (4 15 1) (1 4 1)) ((19 11 :AROMATIC) (18 19 :AROMATIC) (17 8 :AROMATIC) (16 20 1) (16 18 :AROMATIC) (14 11 1) (14 6 2) (13 3 1) (13 1 :AROMATIC) (12 4 :AROMATIC) (12 10 :AROMATIC) (11 17 :AROMATIC) (10 5 1) (10 7 :AROMATIC) (9 2 2) (9 12 1) (8 16 :AROMATIC) (7 13 :AROMATIC) (6 9 1) (4 15 :AROMATIC) (1 4 :AROMATIC))
CPD-3041 isoliquiritigenin AROMATIC-RINGS NIL ((16 18 6 5 14 4) (10 13 11 15 12 7))
DISPLAY-COORDS-2D ((-30348 -18676) (-3147 3044) (4061 -14515) (-10148 -6901) (-24460 -6901) (-24460 -15429) (11062 -26594) (4061 -7308) (-3147 -2841) (18169 -30348) (24967 -18169) (11062 -18169) (24967 -26594) (-17459 -2841) (18169 -13802) (-10148 -15429) (30248 -28724) (-17459 -19793) (-3147 -19793)) ((-10000 -6154) (-1037 1003) (1338 -4783) (-3344 -2274) (-8060 -2274) (-8060 -5084) (3645 -8763) (1338 -2408) (-1037 -936) (5987 -10000) (8227 -5987) (3645 -5987) (8227 -8763) (-5753 -936) (5987 -4548) (-3344 -5084) (9967 -9465) (-5753 -6522) (-1037 -6522))
STRUCTURE-BONDS ((18 6 1) (16 19 1) (16 18 2) (15 11 2) (14 4 2) (13 17 1) (13 11 1) (12 15 1) (12 7 2) (10 13 2) (9 2 2) (8 9 1) (8 3 2) (7 10 1) (6 5 2) (6 1 1) (5 14 1) (4 9 1) (4 16 1) (3 12 1)) ((18 6 :AROMATIC) (16 19 1) (16 18 :AROMATIC) (15 11 :AROMATIC) (14 4 :AROMATIC) (13 17 1) (13 11 :AROMATIC) (12 15 :AROMATIC) (12 7 :AROMATIC) (10 13 :AROMATIC) (9 2 2) (8 9 1) (8 3 2) (7 10 :AROMATIC) (6 5 :AROMATIC) (6 1 1) (5 14 :AROMATIC) (4 9 1) (4 16 :AROMATIC) (3 12 1))
CPD-590 leucocyanidin AROMATIC-RINGS NIL ((8 7 10 11 9 6) (3 4 14 2 15 1))
STRUCTURE-BONDS ((15 21 1) (14 20 1) (13 19 1 :UP) (12 18 1 :UP) (11 17 1) (10 16 1) (11 10 2) (9 11 1) (10 7 1) (7 8 2) (6 9 2) (8 6 1) (5 6 1 :DOWN) (12 5 1) (13 12 1) (22 5 1) (4 13 1) (4 3 1) (22 3 1) (14 4 2) (2 14 1) (15 2 2) (3 1 2) (1 15 1)) ((15 21 1) (14 20 1) (13 19 1 :UP) (12 18 1 :UP) (11 17 1) (10 16 1) (11 10 :AROMATIC) (9 11 :AROMATIC) (10 7 :AROMATIC) (7 8 :AROMATIC) (6 9 :AROMATIC) (8 6 :AROMATIC) (5 6 1 :DOWN) (12 5 1) (13 12 1) (22 5 1) (4 13 1) (4 3 :AROMATIC) (22 3 1) (14 4 :AROMATIC) (2 14 :AROMATIC) (15 2 :AROMATIC) (3 1 :AROMATIC) (1 15 :AROMATIC))
CPD-7088 leucodelphinidin AROMATIC-RINGS NIL ((14 17 16 18 15 13) (3 4 7 2 6 1))
STRUCTURE-BONDS ((22 23 1) (18 21 1) (17 19 1) (16 20 1) (18 16 2) (15 18 1) (16 17 1) (17 14 2) (13 15 2) (14 13 1) (8 10 1) (7 11 1) (6 12 1) (5 13 1) (22 5 1) (8 22 1) (9 5 1) (4 8 1) (4 3 1) (9 3 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((22 23 1) (18 21 1) (17 19 1) (16 20 1) (18 16 :AROMATIC) (15 18 :AROMATIC) (16 17 :AROMATIC) (17 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (8 10 1) (7 11 1) (6 12 1) (5 13 1) (22 5 1) (8 22 1) (9 5 1) (4 8 1) (4 3 :AROMATIC) (9 3 1) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
LEUCOPELARGONIDIN-CMPD leucopelargonidin AROMATIC-RINGS NIL ((14 17 16 18 15 13) (3 4 7 2 6 1))
STRUCTURE-BONDS ((20 21 1) (16 19 1) (18 16 2) (15 18 1) (16 17 1) (17 14 2) (13 15 2) (14 13 1) (8 10 1) (7 11 1) (6 12 1) (5 13 1) (20 5 1) (8 20 1) (9 5 1) (4 8 1) (4 3 1) (9 3 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((20 21 1) (16 19 1) (18 16 :AROMATIC) (15 18 :AROMATIC) (16 17 :AROMATIC) (17 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (8 10 1) (7 11 1) (6 12 1) (5 13 1) (20 5 1) (8 20 1) (9 5 1) (4 8 1) (4 3 :AROMATIC) (9 3 1) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
CPD-474 trans dihydroquercetin ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((285230 0) (0 -247950) (642770 -371400) (499100 -448020) (141540 -1060) (428860 -82990) (571470 -247950) (500170 -207500) (71300 -124490) (141540 -249010) (429920 -330970) (286290 -249010) (285230 -81920) (71300 -207500) (571470 -329910) (500170 -372460) (141540 -82990) (429920 -249010) (213910 -207500) (213910 -124490) (357560 -123420) (358620 -207500)) ((285220 0) (0 -247940) (642760 -371390) (499090 -448010) (141540 -1060) (428850 -82990) (571460 -247940) (500160 -207500) (71300 -124490) (141540 -249000) (429910 -330960) (286280 -249000) (285220 -81920) (71300 -207500) (571460 -329900) (500160 -372450) (141540 -82990) (429910 -249000) (213910 -207500) (213910 -124490) (357550 -123420) (358610 -207500))
STRUCTURE-BONDS ((21 22 1) (20 19 2) (22 18 1 :DOWN) (17 20 1) (16 15 1) (13 21 1) (13 20 1) (12 22 1) (12 19 1) (18 11 1) (11 16 2) (19 10 1) (10 14 2) (9 17 2) (14 9 1) (8 18 2) (15 7 2) (7 8 1) (21 6 1 :UP) (5 17 1) (4 16 1) (3 15 1) (2 14 1) (1 13 2)) ((21 22 1) (20 19 1) (22 18 1 :DOWN) (17 20 2) (16 15 2) (13 21 1) (13 20 1) (12 22 1) (12 19 1) (18 11 2) (11 16 1) (19 10 2) (10 14 1) (9 17 1) (14 9 2) (8 18 1) (15 7 1) (7 8 2) (21 6 1 :UP) (5 17 1) (4 16 1) (3 15 1) (2 14 1) (1 13 2))
CPD-7087 dihydromyricetin AROMATIC-RINGS NIL ((14 17 16 18 15 13) (3 4 7 2 6 1))
ATOM-CHARGES (12 -1) NIL
STRUCTURE-BONDS ((22 23 1 :UP) (18 21 1) (17 19 1) (16 20 1) (18 16 2) (15 18 1) (16 17 1) (17 14 2) (13 15 2) (14 13 1) (8 10 2) (7 11 1) (6 12 1) (5 13 1 :DOWN) (22 5 1) (8 22 1) (9 5 1) (4 8 1) (4 3 1) (9 3 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((22 23 1 :UP) (18 21 1) (17 19 1) (16 20 1) (18 16 :AROMATIC) (15 18 :AROMATIC) (16 17 :AROMATIC) (17 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (8 10 2) (7 11 1) (6 12 1) (5 13 1 :DOWN) (22 5 1) (8 22 1) (9 5 1) (4 8 1) (4 3 :AROMATIC) (9 3 1) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
DIHYDROKAEMPFEROL-CMPD dihydrokaempferol AROMATIC-RINGS NIL ((5 16 2 1 9 13) (18 14 20 11 10 6))
ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((1784 -3219) (2501 -2801) (-3219 -1976) (-359 -327) (1784 -1580) (-1076 -744) (-1794 487) (-359 -1987) (1076 -2801) (-1076 -1569) (-1794 -1987) (1076 -327) (1076 -1987) (-2512 -744) (370 -1580) (2501 -1987) (-359 498) (-1794 -337) (359 -734) (-2512 -1569) (3208 -3208)) ((5541 -10000) (7770 -8702) (-10000 -6140) (-1115 -1015) (5541 -4908) (-3344 -2313) (-5574 1514) (-1115 -6173) (3344 -8702) (-3344 -4875) (-5574 -6173) (3344 -1015) (3344 -6173) (-7804 -2313) (1148 -4908) (7770 -6173) (-1115 1547) (-5574 -1048) (1115 -2280) (-7804 -4875) (9967 -9967))
STRUCTURE-BONDS ((21 2 1) (20 14 2) (19 12 1 :UP) (19 15 1) (18 6 2) (17 4 2) (16 5 1) (15 13 1 :DOWN) (14 18 1) (13 9 1) (11 20 1) (10 11 2) (9 1 2) (8 10 1) (8 15 1) (7 18 1) (6 10 1) (5 13 2) (4 6 1) (4 19 1) (3 20 1) (2 16 2) (1 2 1)) ((21 2 1) (20 14 :AROMATIC) (19 12 1 :UP) (19 15 1) (18 6 :AROMATIC) (17 4 2) (16 5 :AROMATIC) (15 13 1 :DOWN) (14 18 :AROMATIC) (13 9 :AROMATIC) (11 20 :AROMATIC) (10 11 :AROMATIC) (9 1 :AROMATIC) (8 10 1) (8 15 1) (7 18 1) (6 10 :AROMATIC) (5 13 :AROMATIC) (4 6 1) (4 19 1) (3 20 1) (2 16 :AROMATIC) (1 2 :AROMATIC))
CPD-1961 catechin AROMATIC-RINGS NIL ((8 7 10 11 9 6) (3 4 14 2 15 1))
STRUCTURE-BONDS ((15 20 1) (14 19 1) (12 18 1 :UP) (11 17 1) (10 16 1) (11 10 2) (9 11 1) (10 7 1) (7 8 2) (6 9 2) (8 6 1) (5 6 1 :DOWN) (12 5 1) (13 12 1) (21 5 1) (4 13 1) (4 3 1) (21 3 1) (14 4 2) (2 14 1) (15 2 2) (3 1 2) (1 15 1)) ((15 20 1) (14 19 1) (12 18 1 :UP) (11 17 1) (10 16 1) (11 10 :AROMATIC) (9 11 :AROMATIC) (10 7 :AROMATIC) (7 8 :AROMATIC) (6 9 :AROMATIC) (8 6 :AROMATIC) (5 6 1 :DOWN) (12 5 1) (13 12 1) (21 5 1) (4 13 1) (4 3 :AROMATIC) (21 3 1) (14 4 :AROMATIC) (2 14 :AROMATIC) (15 2 :AROMATIC) (3 1 :AROMATIC) (1 15 :AROMATIC))
CPD-1962 afzelechin AROMATIC-RINGS NIL ((14 10 2 7 3 9) (17 4 12 18 8 1))
DISPLAY-COORDS-2D ((10688 -19792) (-24965 -7350) (-10855 -7350) (24798 -19708) (3591 -15616) (-3591 -19792) (-18037 -3258) (10688 -27973) (-10855 -15616) (-24965 -15616) (-18037 4925) (24798 -27806) (10604 -3258) (-18037 -19792) (3508 -7266) (31981 -31981) (17704 -15616) (17704 -32065) (-3675 -3091) (-32065 -19708)) ((3333 -6172) (-7786 -2292) (-3385 -2292) (7734 -6146) (1120 -4870) (-1120 -6172) (-5625 -1016) (3333 -8724) (-3385 -4870) (-7786 -4870) (-5625 1536) (7734 -8672) (3307 -1016) (-5625 -6172) (1094 -2266) (9974 -9974) (5521 -4870) (5521 -10000) (-1146 -964) (-10000 -6146))
STRUCTURE-BONDS ((19 3 1) (18 8 1) (17 4 2) (15 19 1) (15 13 1) (14 10 1) (12 18 2) (12 16 1) (10 2 2) (10 20 1) (9 14 2) (9 6 1) (8 1 2) (7 3 2) (7 11 1) (6 5 1) (5 15 1) (5 1 1 :DOWN) (4 12 1) (3 9 1) (2 7 1) (1 17 1)) ((19 3 1) (18 8 :AROMATIC) (17 4 :AROMATIC) (15 19 1) (15 13 1) (14 10 :AROMATIC) (12 18 :AROMATIC) (12 16 1) (10 2 :AROMATIC) (10 20 1) (9 14 :AROMATIC) (9 6 1) (8 1 :AROMATIC) (7 3 :AROMATIC) (7 11 1) (6 5 1) (5 15 1) (5 1 1) (4 12 :AROMATIC) (3 9 :AROMATIC) (2 7 :AROMATIC) (1 17 :AROMATIC))
CPD-10413 epiafzelechin DISPLAY-COORDS-2D ((10688 -19792) (-24965 -7350) (-10855 -7350) (24798 -19708) (3591 -15616) (-3591 -19792) (-18037 -3258) (10688 -27973) (-10855 -15616) (-24965 -15616) (-18037 4925) (24798 -27806) (10604 -3258) (-18037 -19792) (3508 -7266) (31981 -31981) (17704 -15616) (17704 -32065) (-3675 -3091) (-32065 -19708)) ((10688 -19792) (-24966 -7350) (-10855 -7350) (24799 -19708) (3591 -15616) (-3591 -19792) (-18037 -3258) (10688 -27974) (-10855 -15616) (-24966 -15616) (-18037 4925) (24799 -27807) (10604 -3258) (-18037 -19792) (3508 -7266) (31982 -31982) (17704 -15616) (17704 -32066) (-3675 -3091) (-32066 -19708))
CPD-7630 epicatechin AROMATIC-RINGS NIL ((8 7 10 11 9 6) (3 4 14 2 15 1))
STRUCTURE-BONDS ((15 20 1) (14 19 1) (12 18 1 :DOWN) (11 17 1) (10 16 1) (11 10 2) (9 11 1) (10 7 1) (7 8 2) (6 9 2) (8 6 1) (5 6 1 :DOWN) (12 5 1) (13 12 1) (21 5 1) (4 13 1) (4 3 1) (21 3 1) (14 4 2) (2 14 1) (15 2 2) (3 1 2) (1 15 1)) ((15 20 1) (14 19 1) (12 18 1 :DOWN) (11 17 1) (10 16 1) (11 10 :AROMATIC) (9 11 :AROMATIC) (10 7 :AROMATIC) (7 8 :AROMATIC) (6 9 :AROMATIC) (8 6 :AROMATIC) (5 6 1 :DOWN) (12 5 1) (13 12 1) (21 5 1) (4 13 1) (4 3 :AROMATIC) (21 3 1) (14 4 :AROMATIC) (2 14 :AROMATIC) (15 2 :AROMATIC) (3 1 :AROMATIC) (1 15 :AROMATIC))
CPD-3061 liquiritigenin AROMATIC-RINGS NIL ((13 12 17 16 15 14) (2 3 4 6 5 1))
DISPLAY-COORDS-2D ((41249 1125) (34104 5250) (34104 13500) (41249 17624) (48394 5250) (48394 13500) (55537 17624) (62682 13500) (62682 5250) (55537 1125) (55537 25874) (78748 -12938) (71603 -8813) (71603 -562) (78748 3563) (85892 -562) (85892 -8813) (93036 -12938) (26960 1125)) ((41250 1125) (34105 5250) (34105 13500) (41250 17625) (48395 5250) (48395 13500) (55539 17625) (62684 13500) (62684 5250) (55539 1125) (55539 25875) (78750 -12938) (71605 -8813) (71605 -562) (78750 3563) (85895 -562) (85895 -8813) (93039 -12938) (26961 1125))
STRUCTURE-BONDS ((2 19 1) (17 18 1) (9 14 1 :DOWN) (16 17 1) (15 16 2) (14 15 1) (13 14 2) (17 12 2) (12 13 1) (7 11 2) (8 9 1) (7 8 1) (10 9 1) (6 7 1) (5 6 1) (10 5 1) (6 4 2) (4 3 1) (3 2 2) (1 5 2) (2 1 1)) ((2 19 1) (17 18 1) (9 14 1 :DOWN) (16 17 :AROMATIC) (15 16 :AROMATIC) (14 15 :AROMATIC) (13 14 :AROMATIC) (17 12 :AROMATIC) (12 13 :AROMATIC) (7 11 2) (8 9 1) (7 8 1) (10 9 1) (6 7 1) (5 6 :AROMATIC) (10 5 1) (6 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 5 :AROMATIC) (2 1 :AROMATIC))
CPD-6994 eriodictyol AROMATIC-RINGS NIL ((8 20 18 10 9 7) (3 4 11 2 12 1))
ATOM-CHARGES (15 -1) NIL
DISPLAY-COORDS-2D ((-42499 -12938) (-49643 -562) (-35354 -8813) (-35354 -562) (-21065 -562) (-21065 -8813) (-13921 -12938) (-13921 -21187) (-6777 -8813) (368 -12938) (-42499 3563) (-49643 -8813) (-28210 3563) (-28210 -12938) (-56787 -12938) (-42499 11813) (-28210 11813) (368 -21187) (7513 -25312) (-6777 -25312) (-6777 -33562)) ((-42500 -12938) (-49645 -562) (-35355 -8813) (-35355 -562) (-21066 -562) (-21066 -8813) (-13921 -12938) (-13921 -21188) (-6777 -8813) (368 -12938) (-42500 3563) (-49645 -8813) (-28211 3563) (-28211 -12938) (-56789 -12938) (-42500 11813) (-28211 11813) (368 -21188) (7513 -25313) (-6777 -25313) (-6777 -33563))
STRUCTURE-BONDS ((20 21 1) (18 19 1) (13 17 2) (12 15 1) (11 16 1) (10 18 2) (9 10 1) (18 20 1) (20 8 2) (7 9 2) (8 7 1) (6 7 1 :UP) (5 6 1) (13 5 1) (14 6 1) (4 13 1) (4 3 1) (14 3 1) (11 4 2) (2 11 1) (12 2 2) (3 1 2) (1 12 1)) ((20 21 1) (18 19 1) (13 17 2) (12 15 1) (11 16 1) (10 18 :AROMATIC) (9 10 :AROMATIC) (18 20 :AROMATIC) (20 8 :AROMATIC) (7 9 :AROMATIC) (8 7 :AROMATIC) (6 7 1 :UP) (5 6 1) (13 5 1) (14 6 1) (4 13 1) (4 3 :AROMATIC) (14 3 1) (11 4 :AROMATIC) (2 11 :AROMATIC) (12 2 :AROMATIC) (3 1 :AROMATIC) (1 12 :AROMATIC))
CPD-7214 3',4',5'-pentahydroxyflavanone AROMATIC-RINGS NIL ((8 19 17 21 9 7) (3 4 10 2 11 1))
ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((-42499 -12938) (-49643 -562) (-35354 -8813) (-35354 -562) (-21065 -562) (-21065 -8813) (-13921 -12938) (-13921 -21187) (-6777 -8813) (-42499 3563) (-49643 -8813) (-28210 3563) (-28210 -12938) (-56787 -12938) (-42499 11813) (-28210 11813) (368 -21187) (7513 -25312) (-6777 -25312) (-6777 -33562) (368 -12938) (7513 -8813)) ((-42500 -12938) (-49645 -562) (-35355 -8813) (-35355 -562) (-21066 -562) (-21066 -8813) (-13921 -12938) (-13921 -21188) (-6777 -8813) (-42500 3563) (-49645 -8813) (-28211 3563) (-28211 -12938) (-56789 -12938) (-42500 11813) (-28211 11813) (368 -21188) (7513 -25313) (-6777 -25313) (-6777 -33563) (368 -12938) (7513 -8813))
STRUCTURE-BONDS ((21 22 1) (19 20 1) (17 18 1) (12 16 2) (11 14 1) (10 15 1) (21 17 2) (9 21 1) (17 19 1) (19 8 2) (7 9 2) (8 7 1) (6 7 1 :UP) (5 6 1) (12 5 1) (13 6 1) (4 12 1) (4 3 1) (13 3 1) (10 4 2) (2 10 1) (11 2 2) (3 1 2) (1 11 1)) ((21 22 1) (19 20 1) (17 18 1) (12 16 2) (11 14 1) (10 15 1) (21 17 :AROMATIC) (9 21 :AROMATIC) (17 19 :AROMATIC) (19 8 :AROMATIC) (7 9 :AROMATIC) (8 7 :AROMATIC) (6 7 1 :UP) (5 6 1) (12 5 1) (13 6 1) (4 12 1) (4 3 :AROMATIC) (13 3 1) (10 4 :AROMATIC) (2 10 :AROMATIC) (11 2 :AROMATIC) (3 1 :AROMATIC) (1 11 :AROMATIC))
NARINGENIN-CMPD naringenin ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((2858 0) (6430 -3712) (0 -2475) (1429 0) (5716 -2475) (5001 -3712) (5001 -2062) (4287 -3300) (714 -1238) (1429 -2475) (3572 -1238) (2858 -2475) (2858 -825) (5716 -3300) (714 -2062) (1429 -825) (4287 -2475) (2143 -2062) (2143 -1238) (3572 -2062)) ((3572 -2888) (2858 0) (6430 -3712) (0 -2475) (1429 0) (5716 -2475) (5001 -3712) (5001 -2062) (4287 -3300) (714 -1238) (1429 -2475) (3572 -1238) (2858 -2475) (2858 -825) (5716 -3300) (714 -2062) (1429 -825) (4287 -2475) (2143 -2062) (2143 -1238) (3572 -2062))
STRUCTURE-BONDS ((1 13 2) (2 14 1) (3 15 1) (4 16 1) (5 7 2) (14 5 1) (8 6 1) (6 14 2) (7 17 1) (17 8 2) (9 15 2) (16 9 1) (15 10 1) (10 18 2) (11 13 1) (11 20 1) (12 18 1) (20 12 1 :DOWN) (13 19 1) (19 16 2) (17 20 1) (18 19 1)) ((21 1 1 :UP) (2 14 2) (3 15 1) (4 16 1) (5 17 1) (6 8 1) (15 6 2) (9 7 2) (7 15 1) (8 18 2) (18 9 1) (10 16 2) (17 10 1) (16 11 1) (11 19 2) (12 14 1) (12 21 1) (13 19 1) (13 21 1) (14 20 1) (20 17 2) (18 21 1) (19 20 1))
STRUCTURE-ATOMS (O O O O C C C C C C C O C C C C C C C C) (H O O O O C C C C C C C O C C C C C C C C)
CPD1F-90 kaempferol AROMATIC-RINGS NIL ((7 18 4 19 5 13) (15 12 1 17 16 11))
ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((24955 -27936) (10694 -3245) (-18037 4948) (-25061 -15697) (-10800 -15697) (3670 -15697) (-18037 -3245) (-3670 5054) (-3564 -19846) (3564 -7288) (10800 -19846) (17825 -32192) (-10800 -7398) (32086 -32086) (10800 -28042) (17825 -15697) (24955 -19740) (-25061 -7398) (-18037 -19846) (-32192 -19740) (-3670 -3139)) ((7752 -8678) (3322 -1008) (-5603 1537) (-7785 -4876) (-3355 -4876) (1140 -4876) (-5603 -1008) (-1140 1570) (-1107 -6165) (1107 -2264) (3355 -6165) (5537 -10000) (-3355 -2298) (9967 -9967) (3355 -8711) (5537 -4876) (7752 -6132) (-7785 -2298) (-5603 -6165) (-10000 -6132) (-1140 -975))
STRUCTURE-BONDS ((21 13 1) (21 8 2) (19 4 2) (18 7 2) (17 1 2) (16 17 1) (15 11 1) (13 5 2) (12 15 2) (11 16 2) (10 21 1) (10 2 1) (9 6 1) (7 13 1) (7 3 1) (6 10 2) (6 11 1) (5 19 1) (5 9 1) (4 18 1) (4 20 1) (1 12 1) (1 14 1)) ((21 13 1) (21 8 2) (19 4 :AROMATIC) (18 7 :AROMATIC) (17 1 :AROMATIC) (16 17 :AROMATIC) (15 11 :AROMATIC) (13 5 :AROMATIC) (12 15 :AROMATIC) (11 16 :AROMATIC) (10 21 1) (10 2 1) (9 6 1) (7 13 :AROMATIC) (7 3 1) (6 10 2) (6 11 1) (5 19 :AROMATIC) (5 9 1) (4 18 :AROMATIC) (4 20 1) (1 12 :AROMATIC) (1 14 1))
CPD-8004 isorhamnetin AROMATIC-RINGS NIL ((7 21 13 9 8 6) (4 12 19 5 15 3) (3 4 11 2 10 1))
ATOM-CHARGES (23 -1) NIL
DISPLAY-COORDS-2D ((11494 12375) (11494 4125) (4349 0) (-2796 4125) (-9940 0) (-17084 4125) (-17084 12375) (-9940 16499) (-2796 12375) (4349 16499) (4349 24749) (-9940 24749) (-24229 0) (18637 0) (25782 4125) (32927 0) (32927 -8250) (25782 -12375) (18637 -8250) (40072 -12375) (25895 -17977) (32553 -23678) (16781 16558)) ((-56250 -4500) (-63395 7875) (-49105 -375) (-49105 7875) (-34816 -375) (-27671 -4500) (-27671 -12750) (-20527 -375) (-13382 -4500) (-63395 -375) (-56250 12000) (-41961 12000) (-13382 -12750) (-6237 -16875) (-41961 -4500) (-41961 20250) (-56250 20250) (-70539 -4500) (-34816 7875) (-27671 12000) (-20527 -16875) (-20527 -25125) (-14693 -30959))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 1) (4 5 2) (5 6 1) (6 7 2) (7 8 1) (8 9 2) (4 9 1) (9 10 1) (1 10 1) (10 11 2) (8 12 1) (6 13 1) (2 14 1) (14 15 2) (15 16 1) (16 17 2) (17 18 1) (18 19 2) (14 19 1) (17 20 1) (21 18 1) (22 21 1) (1 23 1)) ((22 23 1) (21 22 1) (19 20 1) (13 14 1) (12 16 2) (11 17 1) (10 18 1) (9 13 :AROMATIC) (8 9 :AROMATIC) (13 21 :AROMATIC) (21 7 :AROMATIC) (6 8 :AROMATIC) (7 6 :AROMATIC) (5 6 1) (5 19 :AROMATIC) (19 12 :AROMATIC) (15 5 :AROMATIC) (12 4 :AROMATIC) (4 3 :AROMATIC) (3 15 :AROMATIC) (11 4 :AROMATIC) (2 11 :AROMATIC) (10 2 :AROMATIC) (3 1 :AROMATIC) (1 10 :AROMATIC))
STRUCTURE-ATOMS (C C O C C C C C C C O O O C C C C C C O O C O) (C C C C C C C C C C C C C O O O O O C O C O C)
CPD-8605 laricitrin AROMATIC-RINGS NIL ((14 22 16 17 15 13) (4 8 19 5 9 3) (3 4 7 2 6 1))
ATOM-CHARGES (20 -1) NIL
STRUCTURE-BONDS ((24 23 1) (22 24 1) (19 20 1) (17 21 1) (16 18 1) (17 16 2) (15 17 1) (16 22 1) (22 14 2) (13 15 2) (14 13 1) (8 10 2) (7 11 1) (6 12 1) (5 13 1) (5 19 2) (19 8 1) (9 5 1) (8 4 1) (4 3 1) (3 9 1) (7 4 2) (2 7 1) (6 2 2) (3 1 2) (1 6 1)) ((24 23 1) (22 24 1) (19 20 1) (17 21 1) (16 18 1) (17 16 :AROMATIC) (15 17 :AROMATIC) (16 22 :AROMATIC) (22 14 :AROMATIC) (13 15 :AROMATIC) (14 13 :AROMATIC) (8 10 2) (7 11 1) (6 12 1) (5 13 1) (5 19 :AROMATIC) (19 8 :AROMATIC) (9 5 :AROMATIC) (8 4 :AROMATIC) (4 3 :AROMATIC) (3 9 :AROMATIC) (7 4 :AROMATIC) (2 7 :AROMATIC) (6 2 :AROMATIC) (3 1 :AROMATIC) (1 6 :AROMATIC))
MYRICETIN myricetin AROMATIC-RINGS NIL ((19 20 12 22 23 21) (9 14 18 15 10 17) (16 8 13 11 22 23))
ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((2858 0) (0 -2475) (5001 -4538) (6430 -2062) (1429 0) (6430 -3712) (4287 -825) (714 -1238) (4287 -3300) (5001 -2062) (1429 -2475) (2858 -2475) (714 -2062) (5001 -3712) (5716 -2475) (1429 -825) (4287 -2475) (5716 -3300) (3572 -1238) (3572 -2062) (2858 -825) (2143 -2062) (2143 -1238)) ((4850 0) (0 -4200) (8487 -7700) (10912 -3500) (2425 0) (10912 -6300) (7275 -1400) (1212 -2100) (7275 -5600) (8487 -3500) (2425 -4200) (4850 -4200) (1212 -3500) (8487 -6300) (9700 -4200) (2425 -1400) (7275 -4200) (9700 -5600) (6062 -2100) (6062 -3500) (4850 -1400) (3637 -3500) (3637 -2100))
STRUCTURE-BONDS ((23 22 2) (21 23 1) (19 21 1) (20 19 2) (17 20 1) (16 23 1) (15 18 1) (18 14 2) (22 12 1) (12 20 1) (22 11 1) (11 13 2) (17 10 1) (10 15 2) (9 17 2) (14 9 1) (8 16 2) (13 8 1) (7 19 1) (6 18 1) (5 16 1) (4 15 1) (3 14 1) (2 13 1) (1 21 2)) ((23 22 :AROMATIC) (21 23 :AROMATIC) (19 21 :AROMATIC) (20 19 :AROMATIC) (17 20 1) (16 23 :AROMATIC) (15 18 :AROMATIC) (18 14 :AROMATIC) (22 12 :AROMATIC) (12 20 :AROMATIC) (22 11 :AROMATIC) (11 13 :AROMATIC) (17 10 :AROMATIC) (10 15 :AROMATIC) (9 17 :AROMATIC) (14 9 :AROMATIC) (8 16 :AROMATIC) (13 8 :AROMATIC) (7 19 1) (6 18 1) (5 16 1) (4 15 1) (3 14 1) (2 13 1) (1 21 2))
3457-TETRAHYDROXY-3-METHOXYFLAVONE 3-O-methylquercetin ATOM-CHARGES (23 -1) NIL
DISPLAY-COORDS-2D ((18637 24749) (18637 16499) (11494 12375) (11494 4125) (4349 0) (-2796 4125) (-9940 0) (-17084 4125) (-17084 12375) (-9940 16499) (-2796 12375) (4349 16499) (4349 24749) (-9940 24749) (18637 0) (25782 4125) (32927 0) (32927 -8250) (25782 -12375) (18637 -8250) (40072 -12375) (25619 -20412) (-22117 632)) ((18637 24749) (18637 16499) (11494 12375) (11494 4125) (4349 0) (-2796 4125) (-9940 0) (-17084 4125) (-17084 12375) (-9940 16499) (-2796 12375) (4349 16499) (4349 24749) (-9940 24749) (-24229 0) (18637 0) (25782 4125) (32927 0) (32927 -8250) (25782 -12375) (18637 -8250) (40072 -12375) (25619 -20412))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 2) (4 5 1) (5 6 1) (6 7 2) (7 8 1) (8 9 2) (9 10 1) (10 11 2) (6 11 1) (11 12 1) (3 12 1) (12 13 2) (10 14 1) (4 15 1) (15 16 2) (16 17 1) (17 18 2) (18 19 1) (19 20 2) (15 20 1) (18 21 1) (22 19 1) (23 8 1)) ((1 2 1) (2 3 1) (3 4 2) (4 5 1) (5 6 1) (6 7 2) (7 8 1) (8 9 2) (9 10 1) (10 11 2) (6 11 1) (11 12 1) (3 12 1) (12 13 2) (10 14 1) (8 15 1) (4 16 1) (16 17 2) (17 18 1) (18 19 2) (19 20 1) (20 21 2) (16 21 1) (19 22 1) (23 20 1))
STRUCTURE-ATOMS (C O C C O C C C C C C C O O C C C C C C O O O) (C O C C O C C C C C C C O O O C C C C C C O O)
CPD-10527 3,7-di-methylquercetagetin DISPLAY-COORDS-2D ((0 -2475) (5010 -4538) (3572 -4538) (7144 -825) (5716 0) (714 -3712) (2143 -4538) (6430 -2062) (5716 -2475) (5001 -1238) (2143 -2062) (714 -2062) (5001 -3712) (3572 -2062) (6430 -1238) (5716 -825) (5001 -2062) (1429 -2475) (1429 -3300) (2143 -3712) (4287 -3300) (4287 -2475) (3572 -3712) (2858 -2475) (2858 -3300)) ((18638 24750) (18638 16500) (11494 12375) (11494 4125) (4349 0) (-2796 4125) (-9940 0) (-17085 4125) (-17085 12375) (-9940 16500) (-2796 12375) (4349 16500) (4349 24750) (-9940 24750) (-24230 0) (18638 0) (25783 4125) (32928 0) (32928 -8250) (25783 -12375) (18638 -8250) (40073 -12375) (-30348 1473) (-22837 15456) (26067 -20300))
STRUCTURE-BONDS ((25 24 1) (23 25 1) (21 23 1) (22 21 2) (20 25 2) (19 20 1) (18 19 2) (17 22 1) (16 15 1) (24 14 1) (14 22 1) (13 21 1) (12 18 1) (24 11 2) (11 18 1) (17 10 1) (10 16 2) (9 17 2) (15 8 2) (8 9 1) (7 20 1) (6 19 1) (5 16 1) (4 15 1) (3 23 2) (2 13 1) (1 12 1)) ((1 2 1) (2 3 1) (3 4 2) (4 5 1) (5 6 1) (6 7 2) (7 8 1) (8 9 2) (9 10 1) (10 11 2) (6 11 1) (11 12 1) (3 12 1) (12 13 2) (10 14 1) (8 15 1) (4 16 1) (16 17 2) (17 18 1) (18 19 2) (19 20 1) (20 21 2) (16 21 1) (19 22 1) (23 15 1) (24 9 1) (25 20 1))
STRUCTURE-ATOMS (C C O O O O O C C C C O O O C C C C C C C C C C C) (C O C C O C C C C C C C O O O C C C C C C O C O O)
CPD1F-437 quercetin-3-glucoside AROMATIC-RINGS NIL ((24 25 18 27 28 26) (11 10 20 21 13 23) (22 12 19 14 27 28))
ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((2852 -2472) (2857 0) (0 -4956) (6414 -6192) (4981 -6941) (1420 -2485) (4287 0) (5716 -825) (5716 -2475) (5704 -4956) (4994 -4536) (710 -3708) (4298 -5785) (1420 -4956) (2857 -825) (4285 -3300) (3572 -2062) (2865 -4956) (710 -4536) (5704 -5771) (4994 -6192) (1420 -3300) (4298 -4956) (3575 -3708) (3588 -4536) (2852 -3300) (2142 -4536) (2142 -3708) (3572 -1237) (4287 -825) (5001 -1237) (5001 -2062) (4287 -2475)) ((4854 -4208) (4863 0) (0 -8435) (10916 -10538) (8477 -11813) (2416 -4230) (7296 0) (9728 -1404) (9728 -4213) (9708 -8435) (8500 -7720) (1208 -6310) (7314 -9845) (2416 -8435) (4863 -1404) (7292 -5617) (6079 -3510) (4876 -8435) (1208 -7720) (9708 -9822) (8500 -10538) (2416 -5617) (7314 -8435) (6084 -6310) (6106 -7720) (4854 -5617) (3646 -7720) (3646 -6310) (6079 -2106) (7296 -1404) (8512 -2106) (8512 -3510) (7296 -4213))
STRUCTURE-BONDS ((32 33 1) (31 32 1) (30 31 1) (29 30 1) (28 27 2) (26 28 1) (24 26 1) (25 24 2) (23 25 1) (22 28 1) (21 20 1) (27 18 1) (18 25 1) (17 33 1) (17 29 1) (33 16 1 :UP) (16 24 1) (29 15 1 :UP) (27 14 1) (14 19 2) (23 13 1) (13 21 2) (12 22 2) (19 12 1) (11 23 2) (20 10 2) (10 11 1) (32 9 1 :DOWN) (31 8 1 :UP) (30 7 1 :DOWN) (6 22 1) (5 21 1) (4 20 1) (3 19 1) (2 15 1) (1 26 2)) ((32 33 1) (31 32 1) (30 31 1) (29 30 1) (28 27 :AROMATIC) (26 28 :AROMATIC) (24 26 :AROMATIC) (25 24 :AROMATIC) (23 25 1) (22 28 :AROMATIC) (21 20 :AROMATIC) (27 18 :AROMATIC) (18 25 :AROMATIC) (17 33 1) (17 29 1) (33 16 1 :UP) (16 24 1) (29 15 1 :UP) (27 14 :AROMATIC) (14 19 :AROMATIC) (23 13 :AROMATIC) (13 21 :AROMATIC) (12 22 :AROMATIC) (19 12 :AROMATIC) (11 23 :AROMATIC) (20 10 :AROMATIC) (10 11 :AROMATIC) (32 9 1 :DOWN) (31 8 1 :UP) (30 7 1 :DOWN) (6 22 1) (5 21 1) (4 20 1) (3 19 1) (2 15 1) (1 26 2))
CPD1F-453 kaempferol-3-glucoside AROMATIC-RINGS NIL ((23 24 18 26 27 25) (11 9 19 10 12 22) (21 13 20 14 26 27))
ATOM-CHARGES (4 -1) NIL
DISPLAY-COORDS-2D ((2851 -2472) (2857 0) (6413 -6190) (0 -4955) (1419 -2485) (4286 0) (5715 -825) (5715 -2474) (4993 -6190) (5703 -4955) (4297 -5783) (4993 -4535) (710 -3707) (1419 -4955) (2857 -825) (4284 -3300) (3571 -2062) (2864 -4955) (5703 -5770) (710 -4535) (1419 -3300) (4297 -4955) (3574 -3707) (3587 -4535) (2851 -3300) (2142 -4535) (2142 -3707) (3571 -1238) (4286 -825) (5000 -1238) (5000 -2062) (4286 -2474)) ((4841 -4197) (4850 0) (10887 -10510) (0 -8413) (2409 -4219) (7276 0) (9702 -1400) (9702 -4201) (8477 -10510) (9682 -8413) (7295 -9818) (8477 -7699) (1205 -6294) (2409 -8413) (4850 -1400) (7273 -5602) (6063 -3501) (4863 -8413) (9682 -9796) (1205 -7699) (2409 -5602) (7295 -8413) (6068 -6294) (6090 -7699) (4841 -5602) (3636 -7699) (3636 -6294) (6063 -2101) (7276 -1400) (8489 -2101) (8489 -3501) (7276 -4201))
STRUCTURE-BONDS ((31 32 1) (30 31 1) (29 30 1) (28 29 1) (27 26 2) (25 27 1) (23 25 1) (24 23 2) (22 24 1) (21 27 1) (26 18 1) (18 24 1) (17 32 1) (17 28 1) (32 16 1 :UP) (16 23 1) (28 15 1 :UP) (26 14 1) (14 20 2) (13 21 2) (20 13 1) (22 12 1) (11 22 2) (10 19 1) (12 10 2) (19 9 2) (9 11 1) (31 8 1 :DOWN) (30 7 1 :UP) (29 6 1 :DOWN) (5 21 1) (4 20 1) (3 19 1) (2 15 1) (1 25 2)) ((31 32 1) (30 31 1) (29 30 1) (28 29 1) (27 26 :AROMATIC) (25 27 :AROMATIC) (23 25 :AROMATIC) (24 23 :AROMATIC) (22 24 1) (21 27 :AROMATIC) (26 18 :AROMATIC) (18 24 :AROMATIC) (17 32 1) (17 28 1) (32 16 1 :UP) (16 23 1) (28 15 1 :UP) (26 14 :AROMATIC) (14 20 :AROMATIC) (13 21 :AROMATIC) (20 13 :AROMATIC) (22 12 :AROMATIC) (11 22 :AROMATIC) (10 19 :AROMATIC) (12 10 :AROMATIC) (19 9 :AROMATIC) (9 11 :AROMATIC) (31 8 1 :DOWN) (30 7 1 :UP) (29 6 1 :DOWN) (5 21 1) (4 20 1) (3 19 1) (2 15 1) (1 25 2))
CPD-8006 quercetin 7-O-glucoside AROMATIC-RINGS NIL ((7 14 13 9 8 6) (4 12 20 5 17 3) (3 4 11 2 10 1))
ATOM-CHARGES (21 -1) NIL
STRUCTURE-BONDS ((28 33 1) (27 30 1 :DOWN) (26 31 1 :UP) (26 27 1) (25 32 1 :DOWN) (25 26 1) (24 28 1 :UP) (24 25 1) (29 24 1) (29 23 1) (27 23 1) (22 23 1 :UP) (20 21 1) (14 15 1) (13 16 1) (12 18 2) (11 19 1) (10 22 1) (9 13 2) (8 9 1) (13 14 1) (14 7 2) (6 8 2) (7 6 1) (5 6 1) (5 20 2) (20 12 1) (17 5 1) (12 4 1) (4 3 1) (3 17 1) (11 4 2) (2 11 1) (10 2 2) (3 1 2) (1 10 1)) ((28 33 1) (27 30 1 :DOWN) (26 31 1 :UP) (26 27 1) (25 32 1 :DOWN) (25 26 1) (24 28 1 :UP) (24 25 1) (29 24 1) (29 23 1) (27 23 1) (22 23 1 :UP) (20 21 1) (14 15 1) (13 16 1) (12 18 2) (11 19 1) (10 22 1) (9 13 :AROMATIC) (8 9 :AROMATIC) (13 14 :AROMATIC) (14 7 :AROMATIC) (6 8 :AROMATIC) (7 6 :AROMATIC) (5 6 1) (5 20 :AROMATIC) (20 12 :AROMATIC) (17 5 :AROMATIC) (12 4 :AROMATIC) (4 3 :AROMATIC) (3 17 :AROMATIC) (11 4 :AROMATIC) (2 11 :AROMATIC) (10 2 :AROMATIC) (3 1 :AROMATIC) (1 10 :AROMATIC))
CPD-8007 kaempferol 7-O-glucoside AROMATIC-RINGS NIL ((7 14 13 9 8 6) (4 12 19 5 16 3) (3 4 11 2 10 1))
ATOM-CHARGES (20 -1) NIL
STRUCTURE-BONDS ((27 32 1) (26 29 1 :DOWN) (25 30 1 :UP) (25 26 1) (24 31 1 :DOWN) (24 25 1) (23 27 1 :UP) (23 24 1) (28 23 1) (28 22 1) (26 22 1) (21 22 1 :UP) (19 20 1) (13 15 1) (12 17 2) (11 18 1) (10 21 1) (9 13 2) (8 9 1) (13 14 1) (14 7 2) (6 8 2) (7 6 1) (5 6 1) (5 19 2) (19 12 1) (16 5 1) (12 4 1) (4 3 1) (3 16 1) (11 4 2) (2 11 1) (10 2 2) (3 1 2) (1 10 1)) ((27 32 1) (26 29 1 :DOWN) (25 30 1 :UP) (25 26 1) (24 31 1 :DOWN) (24 25 1) (23 27 1 :UP) (23 24 1) (28 23 1) (28 22 1) (26 22 1) (21 22 1 :UP) (19 20 1) (13 15 1) (12 17 2) (11 18 1) (10 21 1) (9 13 :AROMATIC) (8 9 :AROMATIC) (13 14 :AROMATIC) (14 7 :AROMATIC) (6 8 :AROMATIC) (7 6 :AROMATIC) (5 6 1) (5 19 :AROMATIC) (19 12 :AROMATIC) (16 5 :AROMATIC) (12 4 :AROMATIC) (4 3 :AROMATIC) (3 16 :AROMATIC) (11 4 :AROMATIC) (2 11 :AROMATIC) (10 2 :AROMATIC) (3 1 :AROMATIC) (1 10 :AROMATIC))
CPD-3141 genistein AROMATIC-RINGS NIL ((16 14 11 19 9 12) (13 15 3 17 20 10))
ATOM-CHARGES (5 -1) NIL
DISPLAY-COORDS-2D ((-383 -3183) (319 -2768) (-2523 -2768) (3172 -511) (-3183 -3183) (319 -1938) (-383 -713) (-1810 -713) (2416 -905) (-1096 -1948) (1682 -2172) (1682 -500) (-1810 -1522) (1001 -1693) (-2523 -1948) (1001 -894) (-1810 -3183) (-383 -1522) (2416 -1693) (-1096 -2768)) ((-1204 -10000) (1003 -8696) (-7926 -8696) (9967 -1605) (-10000 -10000) (1003 -6087) (-1204 -2241) (-5686 -2241) (7592 -2843) (-3445 -6120) (5284 -6823) (5284 -1572) (-5686 -4783) (3144 -5318) (-7926 -6120) (3144 -2809) (-5686 -10000) (-1204 -4783) (7592 -5318) (-3445 -8696))
STRUCTURE-BONDS ((20 17 1) (19 11 2) (18 10 1) (17 3 2) (16 12 1) (15 13 2) (14 16 2) (13 8 1) (13 10 1) (12 9 2) (11 14 1) (10 20 2) (9 19 1) (9 4 1) (7 18 2) (6 2 2) (6 18 1) (6 14 1) (5 3 1) (3 15 1) (1 2 1) (1 20 1)) ((20 17 :AROMATIC) (19 11 :AROMATIC) (18 10 1) (17 3 :AROMATIC) (16 12 :AROMATIC) (15 13 :AROMATIC) (14 16 :AROMATIC) (13 8 1) (13 10 :AROMATIC) (12 9 :AROMATIC) (11 14 :AROMATIC) (10 20 :AROMATIC) (9 19 :AROMATIC) (9 4 1) (7 18 2) (6 2 2) (6 18 1) (6 14 1) (5 3 1) (3 15 :AROMATIC) (1 2 1) (1 20 1))
DAIDZEIN daidzein AROMATIC-RINGS NIL ((15 18 2 4 14 3) (12 11 5 17 1 6))
DISPLAY-COORDS-2D ((-1096 -2778) (1692 -2182) (1692 -501) (2423 -1702) (-2537 -2778) (-1096 -1953) (3185 -512) (-386 -720) (324 -2778) (-386 -1535) (-2537 -1953) (-1817 -1524) (-3195 -3195) (2423 -908) (1002 -898) (-386 -3195) (-1817 -3195) (1002 -1702) (324 -1942)) ((-3431 -8693) (5294 -6830) (5294 -1569) (7582 -5327) (-7941 -8693) (-3431 -6111) (9967 -1601) (-1209 -2255) (1013 -8693) (-1209 -4804) (-7941 -6111) (-5686 -4771) (-10000 -10000) (7582 -2843) (3137 -2810) (-1209 -10000) (-5686 -10000) (3137 -5327) (1013 -6078))
STRUCTURE-BONDS ((19 18 1) (19 10 1) (19 9 2) (18 15 2) (17 5 2) (16 1 1) (16 9 1) (15 3 1) (14 7 1) (14 4 1) (13 5 1) (12 6 1) (11 12 2) (10 6 1) (8 10 2) (6 1 2) (5 11 1) (4 2 2) (3 14 2) (2 18 1) (1 17 1)) ((19 18 1) (19 10 1) (19 9 2) (18 15 :AROMATIC) (17 5 :AROMATIC) (16 1 1) (16 9 1) (15 3 :AROMATIC) (14 7 1) (14 4 :AROMATIC) (13 5 1) (12 6 :AROMATIC) (11 12 :AROMATIC) (10 6 1) (8 10 2) (6 1 :AROMATIC) (5 11 :AROMATIC) (4 2 :AROMATIC) (3 14 :AROMATIC) (2 18 :AROMATIC) (1 17 :AROMATIC))
2-PROPENYL-GLUCOSINOLATE 2-propenyl-glucosinolate ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((25128 -15265) (17612 -13071) (6183 -27164) (3836 -3836) (30607 -17926) (24189 -27946) (-2113 6654) (9943 6811) (3209 -19649) (18864 -22310) (-21839 -9629) (-30764 -5245) (-11819 -5245) (25909 -21372) (10881 -18397) (-2741 -7592) (4150 6654) (-2741 -14951) (11976 -26851) (4304 12133) (3836 1800) (2113 -30764)) ((8168 -4962) (5725 -4249) (2010 -8830) (1247 -1247) (9949 -5827) (7863 -9084) (-687 2163) (3232 2214) (1043 -6387) (6132 -7252) (-7099 -3130) (-10000 -1705) (-3842 -1705) (8422 -6947) (3537 -5980) (-891 -2468) (1349 2163) (-891 -4860) (3893 -8728) (1399 3944) (1247 585) (687 -10000))
3-BENZOYLOXYPROPYL-GLUCOSINOLATE 3-benzoyloxypropyl-glucosinolate AROMATIC-RINGS NIL (31 23 7 13 1 19)
ATOM-CHARGES (29 -1) NIL
DISPLAY-COORDS-2D ((-4683 -2113) (2728 -3390) (1703 -4683) (3028 -1309) (1593 -2491) (3390 -3705) (-3343 -2113) (-741 -2286) (2822 -4084) (836 -2286) (2176 -1703) (4116 -3170) (-4052 -1671) (3296 -2948) (2334 -4084) (2176 -2176) (4667 -3122) (3974 -4336) (-4683 -2759) (1324 -1309) (-1577 -2649) (-2318 -1435) (-3343 -2759) (2097 -3485) (2176 -1309) (0 -2649) (1593 -3106) (-2318 -2286) (2176 -457) (3974 -3627) (-4052 -3343)) ((-10000 -4512) (5825 -7239) (3636 -10000) (6465 -2795) (3401 -5320) (7239 -7912) (-7138 -4512) (-1582 -4882) (6027 -8721) (1785 -4882) (4646 -3636) (8788 -6768) (-8653 -3569) (7037 -6296) (4983 -8721) (4646 -4646) (9966 -6667) (8485 -9259) (-10000 -5892) (2828 -2795) (-3367 -5657) (-4949 -3064) (-7138 -5892) (4478 -7441) (4646 -2795) (0 -5657) (3401 -6633) (-4949 -4882) (4646 -976) (8485 -7744) (-8653 -7138))
STRUCTURE-BONDS ((31 19 1) (30 6 1) (30 17 1) (28 22 2) (27 24 1) (26 8 1) (25 4 2) (25 29 1) (25 20 2) (25 11 1) (24 2 1) (23 31 2) (23 28 1) (21 28 1) (19 1 2) (16 11 1) (15 3 1) (14 30 1) (14 2 1) (14 12 1) (13 7 2) (10 26 1) (10 5 1) (9 24 1) (9 15 1) (8 21 1) (7 23 1) (6 9 1) (6 18 1) (5 27 1) (5 16 2) (1 13 1)) ((31 19 :AROMATIC) (30 6 1) (30 17 1) (28 22 2) (27 24 1) (26 8 1) (25 4 2) (25 29 1) (25 20 2) (25 11 1) (24 2 1) (23 31 :AROMATIC) (23 28 1) (21 28 1) (19 1 :AROMATIC) (16 11 1) (15 3 1) (14 30 1) (14 2 1) (14 12 1) (13 7 :AROMATIC) (10 26 1) (10 5 1) (9 24 1) (9 15 1) (8 21 1) (7 23 :AROMATIC) (6 9 1) (6 18 1) (5 27 1) (5 16 2) (1 13 :AROMATIC))
3-HYDROXYPROPYL-GLUCOSINOLATE 3-hydroxypropyl-glucosinolate ATOM-CHARGES (2 -1) NIL
DISPLAY-COORDS-2D ((22878 -26387) (8388 7932) (-26540 -9302) (6252 -34774) (29892 -25472) (1374 -11743) (1374 -19063) (29130 -19369) (21657 -17081) (10220 -31265) (7932 -7932) (34621 -21963) (28216 -32030) (1982 2594) (14031 2744) (7320 -23639) (-17693 -13725) (7932 -2288) (-7626 -9302) (14946 -22419) (8235 2594) (16013 -30963) (-34774 -14031)) ((6579 -7588) (2412 2281) (-7632 -2675) (1798 -10000) (8596 -7325) (395 -3377) (395 -5482) (8377 -5570) (6228 -4912) (2939 -8991) (2281 -2281) (9956 -6316) (8114 -9211) (570 746) (4035 789) (2105 -6798) (-5088 -3947) (2281 -658) (-2193 -2675) (4298 -6447) (2368 746) (4605 -8904) (-10000 -4035))
3-METHYLSULFINYLPROPYL-GLUCOSINOLATE 3-methylsulfinylpropyl-glucosinolate ATOM-CHARGES (22 -1) NIL
DISPLAY-COORDS-2D ((33976 -24112) (-39613 -14090) (26461 -21922) (15029 -36012) (12684 -12684) (39455 -26774) (33037 -36796) (6734 -2191) (18788 -2036) (12054 -28498) (27713 -31160) (-12997 -18475) (-21922 -14090) (-31473 -18475) (-2975 -14090) (34760 -30217) (19727 -27242) (6108 -16439) (12997 -2191) (6108 -23799) (20825 -35699) (13152 3288) (12684 -7047) (10961 -39613) (-31473 -26461)) ((8577 -6087) (-10000 -3557) (6680 -5534) (3794 -9091) (3202 -3202) (9960 -6759) (8340 -9289) (1700 -553) (4743 -514) (3043 -7194) (6996 -7866) (-3281 -4664) (-5534 -3557) (-7945 -4664) (-751 -3557) (8775 -7628) (4980 -6877) (1542 -4150) (3281 -553) (1542 -6008) (5257 -9012) (3320 830) (3202 -1779) (2767 -10000) (-7945 -6680))
3-METHYLTHIOPROPYL-GLUCOSINOLATE 3-methylthiopropyl-glucosinolate ATOM-CHARGES (15 -1) NIL
DISPLAY-COORDS-2D ((18383 -2041) (11848 -27860) (27208 -30475) (-12663 -18057) (-21488 -13808) (-30801 -18057) (-2860 -13808) (34069 -29657) (19361 -26715) (33250 -23610) (5965 -16093) (25900 -21488) (5965 -23284) (12500 -12500) (12826 3186) (32435 -36029) (12500 -6943) (6617 -2204) (10703 -38807) (-38807 -13808) (12663 -2204) (14789 -35377) (20343 -35051) (38644 -26226)) ((4737 -526) (3053 -7179) (7011 -7853) (-3263 -4653) (-5537 -3558) (-7937 -4653) (-737 -3558) (8779 -7642) (4989 -6884) (8568 -6084) (1537 -4147) (6674 -5537) (1537 -6000) (3221 -3221) (3305 821) (8358 -9284) (3221 -1789) (1705 -568) (2758 -10000) (-10000 -3558) (3263 -568) (3811 -9116) (5242 -9032) (9958 -6758))
1-O-SINAPOYL-BETA-D-GLUCOSE 1-O-sinapoyl-β-D-glucose AROMATIC-RINGS NIL (12 8 18 19 16 24)
DISPLAY-COORDS-2D ((271430 -289580) (-372080 81680) (56920 -248330) (56920 -820) (-86630 81680) (-14030 -289580) (198830 -248330) (-157580 122930) (271430 -42080) (-86630 -820) (127880 -289580) (-228530 81680) (-14030 -42080) (271430 -124580) (-372080 246680) (-301130 205430) (127880 -124580) (-157580 205430) (-228530 246680) (127880 -372080) (-372080 -820) (-14030 -124580) (56920 -165830) (-301130 122930) (-228530 329180) (-157580 370430) (198830 -165830)) ((729490 -778270) (-1000000 219512) (152993 -667406) (152993 -2217) (-232816 219512) (-37694 -778270) (534368 -667406) (-423503 330377) (729490 -113082) (-232816 -2217) (343681 -778270) (-614191 219512) (-37694 -113082) (729490 -334812) (-1000000 662971) (-809313 552106) (343681 -334812) (-423503 552106) (-614191 662971) (343681 -1000000) (-1000000 -2217) (-37694 -334812) (152993 -445676) (-809313 330377) (-614191 884701) (-423503 995565) (534368 -445676))
STRUCTURE-BONDS ((27 14 1 :UP) (26 25 1) (25 19 1) (24 16 1) (23 22 1 :UP) (22 13 1) (21 2 1) (19 18 1) (18 8 2) (17 27 1) (17 23 1) (16 19 2) (15 16 1) (12 24 2) (11 20 1 :UP) (11 7 1) (11 3 1) (10 5 2) (10 13 1) (9 14 1) (8 12 1) (7 1 1 :DOWN) (7 27 1) (5 8 1) (4 13 2) (3 6 1 :DOWN) (3 23 1) (2 24 1)) ((27 14 1 :UP) (26 25 1) (25 19 1) (24 16 :AROMATIC) (23 22 1 :UP) (22 13 1) (21 2 1) (19 18 :AROMATIC) (18 8 :AROMATIC) (17 27 1) (17 23 1) (16 19 :AROMATIC) (15 16 1) (12 24 :AROMATIC) (11 20 1 :UP) (11 7 1) (11 3 1) (10 5 2) (10 13 1) (9 14 1) (8 12 :AROMATIC) (7 1 1 :DOWN) (7 27 1) (5 8 1) (4 13 2) (3 6 1 :DOWN) (3 23 1) (2 24 1))
CPD-8094 3-(2-propenoic acid)-o-benzoquinone ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((12959 17660) (12874 1160) (20040 5248) (20082 13499) (27248 17587) (27164 1087) (34372 13425) (34329 5175) (40828 1639) (50646 1482) (56473 7320) (54331 15287) (64444 5192)) ((1.2959d0 1.766d0) (1.2874d0 0.116d0) (2.004d0 0.5248d0) (2.0082d0 1.3499d0) (2.7248d0 1.7587d0) (2.7164d0 0.1087d0) (3.4372d0 1.3425d0) (3.4329d0 0.5175d0) (4.0829d0 0.1639d0) (5.0647d0 0.1482d0) (5.6474d0 0.732d0) (5.4332d0 1.5287d0) (6.4445d0 0.5192d0))
CPD-8095 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone ATOM-CHARGES ((12 -1) (1 -1)) NIL
DISPLAY-COORDS-2D ((12959 17660) (12874 1160) (20040 5248) (20082 13499) (27247 17587) (27163 1087) (34371 13425) (34328 5175) (41452 1014) (50326 963) (55295 5452) (55065 14265) (64108 3011) (40600 18763)) ((1.2959 1.766) (1.2874 0.116) (2.004 0.5248) (2.0082 1.3499) (2.7248 1.7587) (2.7164 0.1087) (3.4372 1.3425) (3.4329 0.5175) (4.1453 0.1014) (5.0327 0.0963) (5.5296 0.5452) (5.5066 1.4265) (6.4109 0.3011) (4.0601 1.8763))
CPD-8096 3,4,6-trihydroxy-cis-cinnamate AROMATIC-RINGS NIL (3 6 8 7 5 4)
ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((12959 17660) (12874 1160) (20040 5248) (20082 13499) (27248 17587) (27164 1087) (34372 13425) (34329 5175) (40827 1014) (49700 1182) (54556 5792) (54109 14597) (63427 3569) (40600 18763)) ((1.2959 1.766) (1.2874 0.116) (2.004 0.5248) (2.0082 1.3499) (2.7248 1.7587) (2.7164 0.1087) (3.4372 1.3425) (3.4329 0.5175) (4.0828 0.1014) (4.9701 0.1182) (5.4557 0.5792) (5.411 1.4597) (6.3428 0.3569) (4.0601 1.8763))
STRUCTURE-BONDS ((7 14 1) (11 13 2) (11 12 1) (10 11 1) (9 10 2) (8 9 1) (7 8 2) (8 6 1) (5 7 1) (4 5 2) (6 3 2) (3 4 1) (2 3 1) (1 4 1)) ((7 14 1) (11 13 2) (11 12 1) (10 11 1) (9 10 2) (8 9 1) (7 8 :AROMATIC) (8 6 :AROMATIC) (5 7 :AROMATIC) (4 5 :AROMATIC) (6 3 :AROMATIC) (3 4 :AROMATIC) (2 3 1) (1 4 1))
CPD-8098 cis-caffeate AROMATIC-RINGS NIL (11 8 9 12 13 10)
ATOM-CHARGES (11 -1) NIL
DISPLAY-COORDS-2D ((-74070 -201460) (-143630 -157100) (-139990 -74680) (-66790 -36620) (2770 -80980) (-880 -163400) (68680 -207770) (141880 -169710) (211440 -214070) (284630 -176020) (207800 -296490) (-200690 -38770) (-66790 45880)) ((6.8909d0 -0.2927d0) (1.9064d0 -1.0693d0) (1.847d0 0.5797d0) (5.5942d0 0.4901d0) (6.0347d0 -0.3201d0) (5.5875d0 -0.9702d0) (4.6376d0 -0.9663d0) (2.6056d0 -0.6313d0) (2.5759d0 0.1932d0) (4.0337d0 -0.5798d0) (3.3345d0 -1.0178d0) (3.2751d0 0.6311d0) (4.004d0 0.2446d0))
STRUCTURE-BONDS ((12 3 1) (9 11 1) (9 10 2) (8 9 1) (7 8 2) (7 6 1) (1 6 2) (5 6 1) (4 5 2) (3 4 1) (2 3 2) (1 2 1) (4 13 1)) ((13 12 :AROMATIC) (10 13 :AROMATIC) (11 10 :AROMATIC) (12 9 :AROMATIC) (8 11 :AROMATIC) (9 8 :AROMATIC) (7 10 1) (6 7 2) (5 6 1) (4 5 1) (3 9 1) (2 8 1) (1 5 2))
STRUCTURE-ATOMS (C C C C C C C C C O O O O) (O O O O C C C C C C C C C)
2-COUMARATE 2-coumarate AROMATIC-RINGS NIL (2 3 5 7 4 1)
ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((25000 -166870) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (25000 80630) (96450 -43120) (167880 -1870) (239330 -43120) (310780 -1870) (310780 80630) (382220 -43120)) ((25000 -166880) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (25000 80630) (96450 -43120) (167890 -1870) (239340 -43120) (310790 -1870) (310790 80630) (382230 -43120))
STRUCTURE-BONDS ((10 11 2) (10 12 1) (9 10 1) (8 9 2) (7 8 1) (5 6 1) (4 7 1) (7 5 2) (5 3 1) (3 2 2) (1 4 2) (2 1 1)) ((10 11 2) (10 12 1) (9 10 1) (8 9 2) (7 8 1) (5 6 1) (4 7 :AROMATIC) (7 5 :AROMATIC) (5 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
5-METHOXYFURANOCOUMARIN bergapten AROMATIC-RINGS NIL ((9 2 6 15 16 11) (10 8 13 9 11 7) (8 3 12 14 10))
DISPLAY-COORDS-2D ((45624 -10455) (31104 14580) (60575 12684) (16500 14494) (52768 -14580) (23629 10341) (45624 -2205) (52768 10170) (38479 10170) (52768 1920) (38479 1920) (65389 6045) (45624 14295) (60575 -595) (23629 1748) (31104 -2492)) ((4.5624d0 -1.0455d0) (3.1104d0 1.458d0) (6.0575d0 1.2684d0) (1.65d0 1.4494d0) (5.2768d0 -1.458d0) (2.3629d0 1.0341d0) (4.5624d0 -0.2205d0) (5.2768d0 1.017d0) (3.8479d0 1.017d0) (5.2768d0 0.192d0) (3.8479d0 0.192d0) (6.5389d0 0.6045d0) (4.5624d0 1.4295d0) (6.0575d0 -0.0595d0) (2.3629d0 0.1748d0) (3.1104d0 -0.2492d0))
STRUCTURE-BONDS ((16 15 2) (14 12 2) (11 16 1) (10 14 1) (9 13 2) (9 11 1) (13 8 1) (8 10 2) (7 11 2) (10 7 1) (15 6 1) (4 6 2) (12 3 1) (3 8 1) (2 9 1) (6 2 1) (1 7 1) (1 5 1)) ((16 15 :AROMATIC) (14 12 :AROMATIC) (11 16 :AROMATIC) (10 14 :AROMATIC) (9 13 :AROMATIC) (9 11 :AROMATIC) (13 8 :AROMATIC) (8 10 :AROMATIC) (7 11 :AROMATIC) (10 7 :AROMATIC) (15 6 :AROMATIC) (4 6 2) (12 3 :AROMATIC) (3 8 :AROMATIC) (2 9 :AROMATIC) (6 2 :AROMATIC) (1 7 1) (1 5 1))
BERGAPTOL bergaptol DISPLAY-COORDS-2D ((45079 12375) (45079 4125) (37935 0) (52224 0) (37935 -8250) (30789 4125) (52224 -8250) (60070 2549) (45079 -12375) (30790 -12375) (23645 0) (60070 -10799) (64920 -4125) (23645 -8250) (16500 -12375)) ((54641 15000) (54641 5000) (45981 0) (63301 0) (45981 -10000) (37320 5000) (63301 -10000) (72812 3090) (54641 -15000) (37321 -15000) (28660 0) (72812 -13090) (78690 -5000) (28660 -10000) (20000 -15000))
COUMARATE 4-coumarate ATOM-CHARGES (4 -1) NIL
STRUCTURE-BONDS ((1 10 2) (2 4 1) (3 12 2) (5 6 2) (6 1 1) (7 1 1) (8 2 2) (9 11 2) (10 3 1) (11 2 1) (12 5 1) (12 9 1)) ((1 10 1) (2 4 1) (3 12 1) (5 6 1) (6 1 2) (7 1 1) (8 2 2) (9 11 2) (10 3 2) (11 2 1) (12 5 2) (12 9 1))
COUMARIN coumarin AROMATIC-RINGS NIL ((6 9 10 8 7 5) (2 3 4 6 5 1))
STRUCTURE-BONDS ((10 11 2) (8 10 1) (10 9 1) (7 8 2) (9 6 1) (6 5 1) (5 7 1) (6 4 2) (4 3 1) (3 2 2) (1 5 2) (2 1 1)) ((10 11 2) (8 10 :AROMATIC) (10 9 :AROMATIC) (7 8 :AROMATIC) (9 6 :AROMATIC) (6 5 :AROMATIC) (5 7 :AROMATIC) (6 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 5 :AROMATIC) (2 1 :AROMATIC))
CPD-7417 cis-coumarinic acid-β-D-glucoside AROMATIC-RINGS NIL (2 3 5 18 4 1)
ATOM-CHARGES (23 -1) NIL
DISPLAY-COORDS-2D ((25000 -166870) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (-46450 121880) (-46450 204370) (-117890 245620) (-189330 204370) (-189330 121880) (-260780 80630) (25000 245620) (-117890 328120) (-260780 245620) (-332220 121880) (-117890 80630) (25000 80630) (96450 -43120) (167880 -1870) (239330 -43120) (239330 -125620) (167880 -166860) (310780 -166860)) ((25000 -166880) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (-46450 121880) (-46450 204380) (-117890 245630) (-189340 204380) (-189340 121880) (-260790 80630) (25000 245630) (-117890 328130) (-260790 245630) (-332230 121880) (-117890 80630) (25000 80630) (96450 -43120) (167890 -1870) (239340 -43120) (239340 -125620) (167890 -166870) (310790 -166870))
STRUCTURE-BONDS ((21 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (11 15 1) (10 11 1 :UP) (9 14 1 :DOWN) (8 13 1 :UP) (7 12 1 :DOWN) (8 7 1) (9 8 1) (10 9 1) (16 10 1) (16 6 1) (7 6 1) (17 6 1 :UP) (5 17 1) (4 18 1) (18 5 2) (5 3 1) (3 2 2) (1 4 2) (2 1 1)) ((21 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (11 15 1) (10 11 1 :UP) (9 14 1 :DOWN) (8 13 1 :UP) (7 12 1 :DOWN) (8 7 1) (9 8 1) (10 9 1) (16 10 1) (16 6 1) (7 6 1) (17 6 1 :UP) (5 17 1) (4 18 :AROMATIC) (18 5 :AROMATIC) (5 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
CPD-7418 coumarinate AROMATIC-RINGS NIL (2 3 5 7 4 1)
ATOM-CHARGES (12 -1) NIL
DISPLAY-COORDS-2D ((25000 -166870) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (25000 80630) (96450 -43120) (167880 -1870) (239330 -43120) (239330 -125620) (167880 -166860) (310780 -166860)) ((25000 -166880) (-46450 -125630) (-46450 -43120) (96450 -125630) (25000 -1870) (25000 80630) (96450 -43120) (167890 -1870) (239340 -43120) (239340 -125620) (167890 -166870) (310790 -166870))
STRUCTURE-BONDS ((10 12 1) (10 11 2) (9 10 1) (8 9 2) (7 8 1) (5 6 1) (4 7 1) (7 5 2) (5 3 1) (3 2 2) (1 4 2) (2 1 1)) ((10 12 1) (10 11 2) (9 10 1) (8 9 2) (7 8 1) (5 6 1) (4 7 :AROMATIC) (7 5 :AROMATIC) (5 3 :AROMATIC) (3 2 :AROMATIC) (1 4 :AROMATIC) (2 1 :AROMATIC))
CPD-8097 esculetin AROMATIC-RINGS NIL ((3 5 12 13 9 8) (7 11 9 8 10 6))
DISPLAY-COORDS-2D ((1650 825) (1650 -825) (4530 854) (5990 845) (5278 430) (2364 412) (2364 -412) (3793 412) (3793 -412) (3079 825) (3079 -825) (5278 -430) (4530 -854)) ((1.65 0.825) (1.65 -0.825) (4.5309 0.8536) (5.9913 0.8449) (5.2784 0.4297) (2.3644 0.4125) (2.3644 -0.4125) (3.7934 0.4125) (3.7934 -0.4125) (3.079 0.825) (3.079 -0.825) (5.2784 -0.4297) (4.5309 -0.8536))
STRUCTURE-BONDS ((13 12 2) (9 13 1) (9 11 1) (10 8 1) (8 9 2) (11 7 2) (6 10 2) (7 6 1) (12 5 1) (4 5 2) (3 8 1) (5 3 1) (2 7 1) (1 6 1)) ((13 12 :AROMATIC) (9 13 :AROMATIC) (9 11 :AROMATIC) (10 8 :AROMATIC) (8 9 :AROMATIC) (11 7 :AROMATIC) (6 10 :AROMATIC) (7 6 :AROMATIC) (12 5 :AROMATIC) (4 5 2) (3 8 :AROMATIC) (5 3 :AROMATIC) (2 7 1) (1 6 1))
CPD-8186 umbelliferone AROMATIC-RINGS NIL ((6 2 4 9 11 7) (8 6 7 12 10 5))
DISPLAY-COORDS-2D ((2093 825) (4974 854) (6434 845) (5721 430) (2807 412) (4236 412) (4236 -412) (3522 825) (5721 -430) (2807 -412) (4974 -854) (3522 -825)) ((2.093 0.825) (4.974 0.8536) (6.4343 0.8449) (5.7214 0.4297) (2.8075 0.4125) (4.2364 0.4125) (4.2364 -0.4125) (3.5219 0.825) (5.7214 -0.4297) (2.8075 -0.4125) (4.974 -0.8536) (3.5219 -0.825))
STRUCTURE-BONDS ((10 12 1) (11 9 2) (12 7 2) (7 11 1) (6 8 2) (6 7 1) (5 10 2) (8 5 1) (9 4 1) (3 4 2) (2 6 1) (4 2 1) (1 5 1)) ((10 12 :AROMATIC) (11 9 :AROMATIC) (12 7 :AROMATIC) (7 11 :AROMATIC) (6 8 :AROMATIC) (6 7 :AROMATIC) (5 10 :AROMATIC) (8 5 :AROMATIC) (9 4 :AROMATIC) (3 4 2) (2 6 :AROMATIC) (4 2 :AROMATIC) (1 5 1))
CPD-8191 marmesin AROMATIC-RINGS NIL ((12 3 10 17 18 14) (11 15 12 14 16 13))
DISPLAY-COORDS-2D ((8189 0) (6058 -664) (3110 -854) (1650 -845) (7364 0) (7364 825) (7364 -825) (6539 0) (6058 664) (2363 -430) (5277 -412) (3848 -412) (5277 412) (3848 412) (4562 -825) (4562 825) (2363 430) (3110 854)) ((8.189d0 0.0d0) (6.0575d0 -0.6639d0) (3.1104d0 -0.8536d0) (1.65d0 -0.8449d0) (7.364d0 0.0d0) (7.364d0 0.825d0) (7.364d0 -0.825d0) (6.5389d0 0.0d0) (6.0575d0 0.6639d0) (2.3629d0 -0.4297d0) (5.2769d0 -0.4125d0) (3.8479d0 -0.4125d0) (5.2769d0 0.4125d0) (3.8479d0 0.4125d0) (4.5623d0 -0.825d0) (4.5623d0 0.825d0) (2.3629d0 0.4297d0) (3.1104d0 0.8536d0))
STRUCTURE-BONDS ((18 17 2) (14 18 1) (16 14 1) (13 16 2) (12 15 1) (12 14 2) (15 11 2) (11 13 1) (17 10 1) (9 13 1) (8 9 1) (8 5 1 :DOWN) (5 7 1) (5 6 1) (4 10 2) (3 12 1) (10 3 1) (2 11 1) (2 8 1) (1 5 1)) ((18 17 :AROMATIC) (14 18 :AROMATIC) (16 14 :AROMATIC) (13 16 :AROMATIC) (12 15 :AROMATIC) (12 14 :AROMATIC) (15 11 :AROMATIC) (11 13 :AROMATIC) (17 10 :AROMATIC) (9 13 1) (8 9 1) (8 5 1 :DOWN) (5 7 1) (5 6 1) (4 10 2) (3 12 :AROMATIC) (10 3 :AROMATIC) (2 11 1) (2 8 1) (1 5 1))
CPD-8192 demethylsuberosin AROMATIC-RINGS NIL ((2 9 16 17 13 11) (12 15 13 11 14 10))
DISPLAY-COORDS-2D ((30791 16005) (59599 16292) (74203 16204) (30791 -495) (16500 -8745) (23645 -21120) (23645 -12870) (30791 -8745) (67074 12052) (37934 11880) (52223 11880) (37934 3630) (52223 3630) (45079 16005) (45079 -495) (67074 3458) (59599 -781)) ((3.0791 1.6005) (5.96 1.6292) (7.4204 1.6204) (3.0791 -0.0495) (1.65 -0.8745) (2.3645 -2.112) (2.3645 -1.287) (3.0791 -0.8745) (6.7075 1.2052) (3.7935 1.188) (5.2224 1.188) (3.7935 0.363) (5.2224 0.363) (4.508 1.6005) (4.508 -0.0495) (6.7075 0.3458) (5.96 -0.0781))
STRUCTURE-BONDS ((17 16 2) (13 17 1) (13 15 1) (15 12 2) (14 11 1) (11 13 2) (10 14 2) (12 10 1) (16 9 1) (7 8 2) (6 7 1) (5 7 1) (4 12 1) (4 8 1) (3 9 2) (2 11 1) (9 2 1) (1 10 1)) ((17 16 :AROMATIC) (13 17 :AROMATIC) (13 15 :AROMATIC) (15 12 :AROMATIC) (14 11 :AROMATIC) (11 13 :AROMATIC) (10 14 :AROMATIC) (12 10 :AROMATIC) (16 9 :AROMATIC) (7 8 2) (6 7 1) (5 7 1) (4 12 1) (4 8 1) (3 9 2) (2 11 :AROMATIC) (9 2 :AROMATIC) (1 10 1))
CPD-9827 ayapin DISPLAY-COORDS-2D ((-5578 -5304) (-729 -11978) (7117 -9429) (7117 -1179) (-729 1371) (14262 2946) (21406 -1179) (21406 -9429) (14262 -13554) (28551 -13554) (35695 -9429) (35695 -1179) (42840 2946) (28551 2946)) ((-5578 -5304) (-729 -11978) (7117 -9429) (7117 -1179) (-729 1371) (14262 2946) (21407 -1179) (21407 -9429) (14262 -13554) (28552 -13554) (35696 -9429) (35696 -1179) (42841 2946) (28552 2946))
STRUCTURE-BONDS ((7 14 1) (12 14 1) (12 13 2) (11 12 1) (10 11 2) (8 10 1) (3 9 2) (8 9 1) (7 8 2) (6 7 1) (4 6 2) (1 5 1) (4 5 1) (3 4 1) (2 3 1) (1 2 1)) ((7 14 1) (12 14 1) (12 13 2) (11 12 1) (10 11 2) (8 10 1) (3 9 1) (8 9 2) (7 8 1) (6 7 2) (4 6 1) (1 5 1) (4 5 1) (3 4 2) (2 3 1) (1 2 1))
CPD-9828 herniarin DISPLAY-COORDS-2D ((-1864 1981) (-1282 1569) (-715 1239) (0 1651) (715 1239) (715 412) (0 0) (-715 412) (1430 0) (2145 412) (2145 1239) (2860 1651) (1430 1651)) ((-1863 1979) (-1281 1568) (-714 1238) (0 1650) (714 1238) (714 412) (0 0) (-714 412) (1429 0) (2143 412) (2143 1238) (2858 1650) (1429 1650))
CPD-9831 isoscopoletin DISPLAY-COORDS-2D ((0 2474) (0 1650) (714 1238) (714 412) (1429 0) (2142 412) (2857 0) (3571 412) (3571 1238) (4286 1650) (2857 1650) (2142 1238) (1429 1650) (0 0)) ((0 2475) (0 1650) (714 1238) (714 412) (1429 0) (2143 412) (2858 0) (3572 412) (3572 1238) (4287 1650) (2858 1650) (2143 1238) (1429 1650) (0 0))
STRUCTURE-BONDS ((4 14 1) (3 13 2) (12 13 1) (6 12 2) (11 12 1) (9 11 1) (9 10 2) (8 9 1) (7 8 2) (6 7 1) (5 6 1) (4 5 2) (3 4 1) (2 3 1) (1 2 1)) ((4 14 1) (3 13 1) (12 13 2) (6 12 1) (11 12 1) (9 11 1) (9 10 2) (8 9 1) (7 8 2) (6 7 1) (5 6 2) (4 5 1) (3 4 2) (2 3 1) (1 2 1))
CPD-9836 scoparone STRUCTURE-BONDS ((14 15 1) (4 14 1) (6 13 1) (11 13 1) (11 12 2) (10 11 1) (9 10 2) (7 9 1) (3 8 2) (7 8 1) (6 7 2) (5 6 1) (4 5 2) (3 4 1) (2 3 1) (1 2 1)) ((14 15 1) (4 14 1) (6 13 1) (11 13 1) (11 12 2) (10 11 1) (9 10 2) (7 9 1) (3 8 1) (7 8 2) (6 7 1) (5 6 2) (4 5 1) (3 4 2) (2 3 1) (1 2 1))
CPD1F-128 ent-kaur-16-ene DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-31187 5395) (-28168 -14125) (-28168 -22375) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-31187 5395) (-28168 -14125) (-28168 -22375) (-28168 2375) (-21023 -10000) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511))
STRUCTURE-BONDS ((17 20 2) (17 19 1) (18 19 1 :UP) (16 17 1 :UP) (15 16 1) (13 16 1) (13 14 1) (18 15 1) (12 18 1) (12 14 1 :DOWN) (10 11 1 :DOWN) (6 9 1 :DOWN) (6 7 1 :UP) (5 18 1) (4 5 1) (8 4 1 :DOWN) (10 8 1) (12 10 1) (6 8 1) (3 6 1) (2 3 1) (1 10 1) (1 2 1)) ((1 2 1) (1 10 1) (2 3 1) (3 6 1) (6 8 1) (14 10 1) (10 8 1) (8 4 1) (4 5 1) (5 20 1) (6 7 1 :UP) (8 12 1 :UP) (14 13 1 :UP) (6 9 1 :DOWN) (10 11 1 :DOWN) (16 14 1) (14 20 1) (20 17 1) (15 16 1) (15 18 1) (17 18 1) (18 19 1 :UP) (20 21 1 :UP) (19 21 1) (19 22 2))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C) (C C C C C C C C C C C H H C C C C C C C C C)
CPD1F-132 ent-kaurenoate ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-28168 -14125) (-28168 -22375) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511) (-35312 12539) (-31187 5394) (-22937 5394)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-28168 -14125) (-28168 -22375) (-28168 2375) (-21023 -10000) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511) (-35312 12539) (-31187 5394) (-22937 5394))
STRUCTURE-BONDS ((6 21 1 :DOWN) (21 22 2) (20 21 1) (16 19 2) (16 18 1) (17 18 1 :UP) (15 16 1 :UP) (14 15 1) (12 15 1) (12 13 1) (17 14 1) (11 17 1) (11 13 1 :DOWN) (9 10 1 :DOWN) (6 7 1 :UP) (5 17 1) (4 5 1) (8 4 1 :DOWN) (9 8 1) (11 9 1) (6 8 1) (3 6 1) (2 3 1) (1 9 1) (1 2 1)) ((1 2 1) (1 9 1) (2 3 1) (3 6 1) (6 8 1) (13 9 1) (9 8 1) (8 4 1) (4 5 1) (5 19 1) (6 7 1 :UP) (8 11 1 :UP) (13 12 1 :UP) (9 10 1 :DOWN) (15 13 1) (13 19 1) (19 16 1) (14 15 1) (14 17 1) (16 17 1) (17 18 1 :UP) (19 20 1 :UP) (18 20 1) (18 21 2) (22 23 1) (23 24 2) (6 23 1 :DOWN))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C O) (C C C C C C C C C C H H C C C C C C C C C O C O)
CPD1F-136 ent-7-α-hydroxykaurenoate ATOM-CHARGES (20 -1) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-28168 -14125) (-28168 -22375) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511) (-35312 12539) (-6734 -1750) (-31187 5394) (-22937 5394)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-35313 -1750) (-42457 2375) (-28168 -5875) (-28168 -14125) (-28168 -22375) (-28168 2375) (-21023 -10000) (-21023 -18250) (-13879 -30625) (-21023 -26500) (-6734 -18250) (-6734 -26500) (411 -22375) (-13879 -14125) (-6734 -10000) (8380 -24511) (-35312 12539) (-6734 -1750) (-31187 5394) (-22937 5394))
STRUCTURE-BONDS ((6 22 1 :DOWN) (22 23 2) (20 22 1) (5 21 1 :UP) (16 19 2) (16 18 1) (17 18 1 :UP) (15 16 1 :UP) (14 15 1) (12 15 1) (12 13 1) (17 14 1) (11 17 1) (11 13 1 :DOWN) (9 10 1 :DOWN) (6 7 1 :UP) (5 17 1) (4 5 1) (8 4 1 :DOWN) (9 8 1) (11 9 1) (6 8 1) (3 6 1) (2 3 1) (1 9 1) (1 2 1)) ((1 2 1) (1 9 1) (2 3 1) (3 6 1) (6 8 1) (13 9 1) (9 8 1) (8 4 1) (4 5 1) (5 19 1) (6 7 1 :UP) (8 11 1 :UP) (13 12 1 :UP) (9 10 1 :DOWN) (15 13 1) (13 19 1) (19 16 1) (14 15 1) (14 17 1) (16 17 1) (17 18 1 :UP) (19 20 1 :UP) (18 20 1) (18 21 2) (5 23 1 :UP) (22 24 1) (24 25 2) (6 24 1 :DOWN))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O O C O) (C C C C C C C C C C H H C C C C C C C C C O O C O)
ENT-COPALYL-DIPHOSPHATE ent-copalyl diphosphate ATOM-CHARGES ((28 -1) (27 -1) (23 -1)) NIL
DISPLAY-COORDS-2D ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-13879 -30625) (-21023 -26500) (-6734 -26500) (411 -30625) (411 -14125) (-6734 -18250) (-13879 -14125) (-4071 -12371) (-35313 -1750) (-42457 2375) (-28168 -5875) (-21023 -18250) (-31187 5395) (-28168 -14125) (-28168 -22375) (14700 -22375) (7555 -18250) (21845 -26500) (10575 -29520) (18825 -15230) (22950 -8086) (30095 -12211) (15805 -3961) (27075 -941)) ((-35313 -18250) (-42457 -14125) (-42457 -5875) (-21023 -1750) (-13879 -5875) (-13879 -30625) (-21023 -26500) (-6734 -26500) (411 -30625) (411 -14125) (-6734 -18250) (-13879 -14125) (-4071 -12371) (-35313 -1750) (-42457 2375) (-28168 -5875) (-21023 -18250) (-31187 5395) (-28168 -14125) (-28168 -22375) (-28168 2375) (14700 -22375) (7555 -18250) (21845 -26500) (10575 -29520) (18825 -15230) (22950 -8086) (30095 -12211) (15805 -3961) (27075 -941))
STRUCTURE-BONDS ((26 29 2) (26 28 1) (26 27 1) (25 26 1) (21 24 2) (21 23 1) (21 22 1) (25 21 1) (19 20 1 :DOWN) (14 18 1 :DOWN) (14 15 1 :UP) (12 13 2) (10 22 1) (11 10 1) (8 11 2) (9 8 1) (6 8 1) (6 7 1) (17 7 1 :DOWN) (17 12 1) (5 12 1) (4 5 1) (16 4 1 :DOWN) (19 16 1) (17 19 1) (16 14 1) (3 14 1) (2 3 1) (19 1 1) (1 2 1)) ((27 30 2) (27 29 1) (27 28 1) (26 27 1) (22 25 2) (22 24 1) (22 23 1) (26 22 1) (19 20 1 :DOWN) (14 18 1 :DOWN) (16 21 1 :UP) (14 15 1 :UP) (12 13 2) (10 23 1) (11 10 1) (8 11 2) (9 8 1) (6 8 1) (6 7 1) (17 7 1 :DOWN) (17 12 1) (5 12 1) (4 5 1) (16 4 1) (19 16 1) (17 19 1) (16 14 1) (3 14 1) (2 3 1) (19 1 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C C P O O O O P O O O) (C C C C C C C C C C C C C C C C C C C C H P O O O O P O O O)
PHYTYL-PYROPHOSPHATE phytyl diphosphate ATOM-CHARGES ((25 -1) (22 -1) (19 -1)) NIL
DISPLAY-COORDS-2D ((-3335900 -749200) (-2621400 -1161600) (-2621300 -1986600) (-1906800 -749000) (-1192300 -1161500) (-477900 -748900) (236700 -1161300) (951100 -748700) (1665600 -1161100) (236800 -1986200) (2380000 -748500) (3094600 -1161000) (3094700 -1985900) (3809200 -748400) (4523700 -1160800) (5238300 -748200) (5952800 -1160700) (5952800 -1985600) (8904100 -1589300) (8096100 -747800) (8906400 154000) (10589900 -1678100) (9744900 -812500) (10580300 2000) (11426300 -864600) (7381700 -1160400) (8920900 -764600) (10570000 -823000) (6667200 -748100)) ((12078300 -749200) (11363800 -1161600) (11363700 -1986600) (10649200 -749000) (9934700 -1161500) (9220300 -748900) (8505700 -1161300) (7791300 -748700) (7076800 -1161100) (8505600 -1986200) (6362400 -748500) (5647800 -1161000) (5647700 -1985900) (4933400 -748400) (4218900 -1160800) (3504300 -748200) (2789800 -1160700) (2789800 -1985600) (-161500 -1589300) (646500 -747800) (-163800 154000) (-1847200 -1678100) (-1002300 -812500) (-1837600 2000) (-2683500 -864600) (1360900 -1160400) (-178300 -764600) (-1827300 -823000) (2075400 -748100))
CPD-1909 (-)-menthone DISPLAY-COORDS-2D ((-6563 -19187) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27437) (-13707 -15063) (7727 -2687)) ((-6563 -19188) (-13707 -6812) (-6563 -2687) (582 -6812) (582 -15063) (-6563 5563) (582 9688) (-13707 9688) (-6563 -27438) (-13707 -15063) (7727 -2687))
CPD-692 abscisic aldehyde DISPLAY-COORDS-2D ((-33394 -3188) (-33394 5063) (-26249 9188) (-19104 5063) (-32083 -13146) (-26249 -7313) (-20415 -13146) (-11961 9188) (-19104 -3188) (-13272 -9021) (-6127 -4896) (1018 -9021) (1018 -17270) (8162 -4896) (-40538 9188) (-11961 937) (8162 3354) (1018 7479)) ((-33395 -3188) (-33395 5063) (-26250 9188) (-19105 5063) (-32084 -13146) (-26250 -7313) (-20416 -13146) (-11961 9188) (-19105 -3188) (-13272 -9021) (-6127 -4896) (1018 -9021) (1018 -17271) (8162 -4896) (-40539 9188) (-11961 937) (8162 3354) (1018 7479))
CPD-7408 phytofluene DISPLAY-COORDS-2D ((-103595 -10313) (-103595 -2063) (-96451 2062) (-89306 -2063) (-82162 2062) (-75017 -2063) (-67873 2062) (-60728 -2063) (-53583 2062) (-46440 -2063) (-39295 2062) (-32150 -2062) (-25005 2063) (-17861 -2062) (-10717 2063) (-3572 -2062) (3572 2063) (10717 -2062) (17861 2063) (17861 10313) (25005 -2062) (32150 2063) (39295 -2062) (46440 2063) (46440 10313) (53583 -2062) (60728 2063) (67873 -2062) (75017 2063) (75017 10313) (82162 -2063) (89306 2062) (96451 -2063) (103595 2062) (103595 10312) (110740 -2063) (-17861 -10312) (-46440 -10313) (-75017 -10313) (-110740 2062)) ((-103598 -10313) (-103598 -2063) (-96454 2062) (-89309 -2063) (-82164 2062) (-75019 -2063) (-67875 2062) (-60730 -2063) (-53585 2062) (-46441 -2063) (-39296 2062) (-32151 -2062) (-25006 2063) (-17862 -2062) (-10717 2063) (-3572 -2062) (3572 2063) (10717 -2062) (17862 2063) (17862 10313) (25006 -2062) (32151 2063) (39296 -2062) (46441 2063) (46441 10313) (53585 -2062) (60730 2063) (67875 -2062) (75019 2063) (75019 10313) (82164 -2063) (89309 2062) (96454 -2063) (103598 2062) (103598 10312) (110743 -2063) (-17862 -10312) (-46441 -10313) (-75019 -10313) (-110743 2062))
CPD1F-114 trans-lycopene DISPLAY-COORDS-2D ((-206190 -98850) (-133870 -222090) (2008890 -124380) (1936560 -1140) (723470 -216010) (1079230 -7230) (437700 -218030) (151910 -220060) (1365010 -5200) (1650790 -3170) (865770 -132490) (936930 -90740) (580000 -134520) (1222710 -88710) (294220 -136550) (794030 -91750) (1008660 -131480) (651140 -92770) (508260 -93780) (1151550 -130470) (365370 -94790) (222480 -95810) (1294440 -129450) (-63300 -97840) (1866000 -125400) (1580230 -127430) (8440 -138580) (1794260 -84660) (1508490 -86680) (79590 -96820) (1437330 -128440) (1723120 -126410) (-134450 -139590) (1937150 -83640) (722880 -133510) (1079820 -89720) (437110 -135540) (151330 -137560) (1365600 -87700) (1651380 -85670)) ((-206190 -98850) (-133870 -222090) (2008910 -124380) (1936580 -1140) (723480 -216010) (1079240 -7230) (437700 -218030) (151910 -220060) (1365020 -5200) (1650800 -3170) (865780 -132490) (936940 -90740) (580000 -134520) (1222720 -88710) (294220 -136550) (794040 -91750) (1008670 -131480) (651150 -92770) (508260 -93780) (1151560 -130470) (365370 -94790) (222480 -95810) (1294450 -129450) (-63300 -97840) (1866020 -125400) (1580240 -127430) (8440 -138580) (1794280 -84660) (1508500 -86680) (79590 -96820) (1437340 -128440) (1723130 -126410) (-134450 -139590) (1937170 -83640) (722890 -133510) (1079830 -89720) (437110 -135540) (151330 -137560) (1365610 -87700) (1651390 -85670))
CPD1F-129 β-carotene DISPLAY-COORDS-2D ((-53080 -6625) (-53080 1625) (-45936 5750) (-38792 1625) (-38792 -6625) (-31647 -10750) (-24502 -6625) (-17358 -10750) (-17358 -18999) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -18999) (18364 -6625) (25509 -10750) (32653 -6625) (39798 -10750) (46943 -6625) (54086 -10750) (61231 -6624) (68376 -10749) (75521 -6624) (82665 -10749) (89809 -6624) (46943 1625) (75520 1626) (96954 -10749) (104098 -23124) (96954 -18998) (111243 -10749) (111243 -18998) (89809 -23123) (-31647 5750) (-51769 -16584) (-45936 -10750) (-38792 -14875) (111243 -2499) (104098 -6624) (98264 -790)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-38793 -6625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (89812 -6624) (46944 1625) (75522 1626) (96957 -10749) (104101 -23125) (96957 -18999) (111246 -10749) (111246 -18999) (89812 -23124) (-31648 5750) (-51771 -16584) (-45937 -10750) (-38793 -14875) (111246 -2499) (104101 -6624) (98267 -790))
CPD1F-98 ζ-carotene DISPLAY-COORDS-2D ((-206190 -98850) (-133870 -222090) (2008890 -124380) (1936560 -1140) (723470 -216010) (1079230 -7230) (437700 -218030) (151910 -220060) (1365010 -5200) (1650790 -3170) (865770 -132490) (936930 -90740) (580000 -134520) (1222710 -88710) (294220 -136550) (794030 -91750) (1008660 -131480) (651140 -92770) (508260 -93780) (1151550 -130470) (365370 -94790) (222480 -95810) (1294440 -129450) (-63300 -97840) (1866000 -125400) (1580230 -127430) (8440 -138580) (1794260 -84660) (1508490 -86680) (79590 -96820) (1437330 -128440) (1723120 -126410) (-134450 -139590) (1937150 -83640) (722880 -133510) (1079820 -89720) (437110 -135540) (151330 -137560) (1365600 -87700) (1651380 -85670)) ((-206190 -98850) (-133870 -222090) (2008910 -124380) (1936580 -1140) (723480 -216010) (1079240 -7230) (437700 -218030) (151910 -220060) (1365020 -5200) (1650800 -3170) (865780 -132490) (936940 -90740) (580000 -134520) (1222720 -88710) (294220 -136550) (794040 -91750) (1008670 -131480) (651150 -92770) (508260 -93780) (1151560 -130470) (365370 -94790) (222480 -95810) (1294450 -129450) (-63300 -97840) (1866020 -125400) (1580240 -127430) (8440 -138580) (1794280 -84660) (1508500 -86680) (79590 -96820) (1437340 -128440) (1723130 -126410) (-134450 -139590) (1937170 -83640) (722890 -133510) (1079830 -89720) (437110 -135540) (151330 -137560) (1365610 -87700) (1651390 -85670))
NEUROSPORENE neurosporene DISPLAY-COORDS-2D ((-206190 -98850) (-133870 -222090) (2008890 -124380) (1936560 -1140) (723470 -216010) (1079230 -7230) (437700 -218030) (151910 -220060) (1365010 -5200) (1650790 -3170) (865770 -132490) (936930 -90740) (580000 -134520) (1222710 -88710) (294220 -136550) (794030 -91750) (1008660 -131480) (651140 -92770) (508260 -93780) (1151550 -130470) (365370 -94790) (222480 -95810) (1294440 -129450) (-63300 -97840) (1866000 -125400) (1580230 -127430) (8440 -138580) (1794260 -84660) (1508490 -86680) (79590 -96820) (1437330 -128440) (1723120 -126410) (-134450 -139590) (1937150 -83640) (722880 -133510) (1079820 -89720) (437110 -135540) (151330 -137560) (1365600 -87700) (1651380 -85670)) ((-206190 -98850) (-133870 -222090) (2008910 -124380) (1936580 -1140) (723480 -216010) (1079240 -7230) (437700 -218030) (151910 -220060) (1365020 -5200) (1650800 -3170) (865780 -132490) (936940 -90740) (580000 -134520) (1222720 -88710) (294220 -136550) (794040 -91750) (1008670 -131480) (651150 -92770) (508260 -93780) (1151560 -130470) (365370 -94790) (222480 -95810) (1294450 -129450) (-63300 -97840) (1866020 -125400) (1580240 -127430) (8440 -138580) (1794280 -84660) (1508500 -86680) (79590 -96820) (1437340 -128440) (1723130 -126410) (-134450 -139590) (1937170 -83640) (722890 -133510) (1079830 -89720) (437110 -135540) (151330 -137560) (1365610 -87700) (1651390 -85670))
PHYTOENE phytoene DISPLAY-COORDS-2D ((-206190 -98850) (-133870 -222090) (2008870 -124380) (1936540 -1140) (723460 -216010) (1079220 -7230) (437700 -218030) (151910 -220060) (1365000 -5200) (1650780 -3170) (865760 -132490) (936920 -90740) (580000 -134520) (1222700 -88710) (294220 -136550) (794020 -91750) (1008650 -131480) (651130 -92770) (508260 -93780) (1151540 -130470) (365370 -94790) (222480 -95810) (1294430 -129450) (-63300 -97840) (1865980 -125400) (1580220 -127430) (8440 -138580) (1794240 -84660) (1508480 -86680) (79590 -96820) (1437320 -128440) (1723110 -126410) (-134450 -139590) (1937130 -83640) (722870 -133510) (1079810 -89720) (437110 -135540) (151330 -137560) (1365590 -87700) (1651370 -85670)) ((-206190 -98850) (-133870 -222090) (2008910 -124380) (1936580 -1140) (723480 -216010) (1079240 -7230) (437700 -218030) (151910 -220060) (1365020 -5200) (1650800 -3170) (865780 -132490) (936940 -90740) (580000 -134520) (1222720 -88710) (294220 -136550) (794040 -91750) (1008670 -131480) (651150 -92770) (508260 -93780) (1151560 -130470) (365370 -94790) (222480 -95810) (1294450 -129450) (-63300 -97840) (1866020 -125400) (1580240 -127430) (8440 -138580) (1794280 -84660) (1508500 -86680) (79590 -96820) (1437340 -128440) (1723130 -126410) (-134450 -139590) (1937170 -83640) (722890 -133510) (1079830 -89720) (437110 -135540) (151330 -137560) (1365610 -87700) (1651390 -85670))
CPD1F-130 zeaxanthin DISPLAY-COORDS-2D ((-53080 -6625) (-53080 1625) (-45936 5750) (-38792 1625) (-38792 -6625) (-31647 -10750) (-24502 -6625) (-17358 -10750) (-17358 -18999) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -18999) (18364 -6625) (25509 -10750) (32653 -6625) (39798 -10750) (46943 -6625) (54086 -10750) (61231 -6624) (68376 -10749) (75521 -6624) (82665 -10749) (89809 -6624) (46943 1625) (75520 1626) (96954 -10749) (104098 -23124) (96954 -18998) (111243 -10749) (111243 -18998) (89809 -23123) (-31647 5750) (-51769 -16583) (-45936 -10750) (-38792 -14875) (-60225 5750) (111243 -2499) (104098 -6624) (98264 -790) (118387 -23123)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-38793 -6625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (89812 -6624) (46944 1625) (75522 1626) (96957 -10749) (104101 -23125) (96957 -18999) (111246 -10749) (111246 -18999) (89812 -23124) (-31648 5750) (-51771 -16584) (-45937 -10750) (-38793 -14875) (-60227 5750) (111246 -2499) (104101 -6624) (98267 -790) (118391 -23124))
CPD1F-131 antheraxanthin DISPLAY-COORDS-2D ((-53080 -6625) (-53080 1625) (-45936 5750) (-38792 1625) (-31647 -10750) (-24502 -6625) (-17358 -10750) (-17358 -18999) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -18999) (18364 -6625) (25509 -10750) (32653 -6625) (39798 -10750) (46943 -6625) (54086 -10750) (61231 -6624) (68376 -10749) (75521 -6624) (82665 -10749) (89809 -6624) (46943 1625) (75520 1626) (96954 -10749) (104098 -23124) (96954 -18998) (111243 -10749) (111243 -18998) (89809 -23123) (-51769 -16583) (-45936 -10750) (-38792 -14875) (-60225 5750) (111243 -2499) (104098 -6624) (98264 -790) (118387 -23123) (-31647 5750) (-38792 -6625) (-31647 -2500)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (89812 -6624) (46944 1625) (75522 1626) (96957 -10749) (104101 -23125) (96957 -18999) (111246 -10749) (111246 -18999) (89812 -23124) (-51771 -16584) (-45937 -10750) (-38793 -14875) (-60227 5750) (111246 -2499) (104101 -6624) (98267 -790) (118391 -23124) (-31648 5750) (-38793 -6625) (-31648 -2500))
STRUCTURE-BONDS ((4 43 1 :UP) (42 43 1 :UP) (4 41 1 :UP) (31 40 1 :UP) (38 39 1 :DOWN) (38 37 1 :UP) (34 35 1 :DOWN) (34 33 1 :UP) (2 36 1 :UP) (29 32 1) (30 31 1) (38 30 1) (28 31 1) (28 29 1) (27 38 1) (29 27 2) (22 26 1) (18 25 1) (24 27 1) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (42 5 1 :UP) (4 42 1) (3 4 1) (2 3 1) (1 2 1) (34 42 1) (34 1 1)) ((4 43 1 :DOWN) (42 43 1 :DOWN) (4 41 1 :UP) (31 40 1 :UP) (38 39 1 :DOWN) (38 37 1 :UP) (34 35 1 :DOWN) (34 33 1 :UP) (2 36 1 :UP) (29 32 1) (30 31 1) (38 30 1) (28 31 1) (28 29 1) (27 38 1) (29 27 2) (22 26 1) (18 25 1) (24 27 1) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (42 5 1 :UP) (4 42 1) (3 4 1) (2 3 1) (1 2 1) (34 42 1) (34 1 1))
CPD1F-133 violaxanthin DISPLAY-COORDS-2D ((-53080 -6625) (-53080 1625) (-45936 5750) (-38792 1625) (-31647 -10750) (-24502 -6625) (-17358 -10750) (-17358 -18999) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -18999) (18364 -6625) (25509 -10750) (32653 -6625) (39798 -10750) (46943 -6625) (54086 -10750) (61231 -6624) (68376 -10749) (75521 -6624) (82665 -10749) (89809 -6624) (46943 1625) (75520 1626) (96954 -10749) (104098 -23124) (111243 -10749) (111243 -18998) (89809 -23123) (-51769 -16583) (-45936 -10750) (-38792 -14875) (-60225 5750) (111243 -2499) (104098 -6624) (98264 -790) (118387 -23123) (-31647 5750) (-38792 -6625) (-31647 -2500) (96954 -18998) (89809 -14874)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (89812 -6624) (46944 1625) (75522 1626) (96957 -10749) (104101 -23125) (111246 -10749) (111246 -18999) (89812 -23124) (-51771 -16584) (-45937 -10750) (-38793 -14875) (-60227 5750) (111246 -2499) (104101 -6624) (98267 -790) (118391 -23124) (-31648 5750) (-38793 -6625) (-31648 -2500) (96957 -18999) (89812 -14874))
STRUCTURE-BONDS ((27 44 1 :UP) (43 44 1 :UP) (4 42 1 :UP) (41 42 1 :UP) (4 40 1 :UP) (30 39 1 :UP) (37 38 1 :DOWN) (37 36 1 :UP) (33 34 1 :DOWN) (33 32 1 :UP) (2 35 1 :UP) (43 31 1 :UP) (29 30 1) (37 29 1) (28 30 1) (28 43 1) (27 37 1) (43 27 1) (22 26 1) (18 25 1) (27 24 1 :UP) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (41 5 1 :UP) (4 41 1) (3 4 1) (2 3 1) (1 2 1) (33 41 1) (33 1 1)) ((27 44 1 :DOWN) (43 44 1 :DOWN) (4 42 1 :DOWN) (41 42 1 :DOWN) (4 40 1 :UP) (30 39 1 :UP) (37 38 1 :DOWN) (37 36 1 :UP) (33 34 1 :DOWN) (33 32 1 :UP) (2 35 1 :UP) (43 31 1 :UP) (29 30 1) (37 29 1) (28 30 1) (28 43 1) (27 37 1) (43 27 1) (22 26 1) (18 25 1) (27 24 1 :UP) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (41 5 1 :UP) (4 41 1) (3 4 1) (2 3 1) (1 2 1) (33 41 1) (33 1 1))
CPD1F-135 trans-neoxanthin DISPLAY-COORDS-2D ((-53080 -6625) (-53080 1625) (-45936 5750) (-38792 1625) (-31647 -10750) (-24502 -6625) (-17358 -10750) (-17358 -18999) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -18999) (18364 -6625) (25509 -10750) (32653 -6625) (39798 -10750) (46943 -6625) (54086 -10750) (61231 -6624) (68376 -10749) (75521 -6624) (82665 -10749) (89809 -6624) (46943 1625) (75520 1626) (96954 -10749) (104098 -23124) (111243 -10749) (111243 -18998) (89809 -23123) (-51769 -16583) (-45936 -10750) (-38792 -14875) (-60225 5750) (111243 -2499) (104098 -6624) (98264 -790) (118387 -23123) (-31647 5750) (-38792 -6625) (-31647 -2500) (96954 -18998) (89809 -14874)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (89812 -6624) (46944 1625) (75522 1626) (96957 -10749) (104101 -23125) (111246 -10749) (111246 -18999) (89812 -23124) (-51771 -16584) (-45937 -10750) (-38793 -14875) (-60227 5750) (111246 -2499) (104101 -6624) (98267 -790) (118391 -23124) (-31648 5750) (-38793 -6625) (-31648 -2500) (96957 -18999) (89812 -14874))
STRUCTURE-BONDS ((27 44 1 :UP) (43 44 1 :UP) (4 42 1 :DOWN) (4 40 1 :UP) (30 39 1 :UP) (37 38 1 :DOWN) (37 36 1 :UP) (33 34 1 :DOWN) (33 32 1 :UP) (2 35 1 :UP) (43 31 1 :UP) (29 30 1) (37 29 1) (28 30 1) (28 43 1) (27 37 1) (43 27 1) (22 26 1) (18 25 1) (27 24 1 :UP) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (41 5 2) (4 41 1) (3 4 1) (2 3 1) (1 2 1) (33 41 1) (33 1 1)) ((27 44 1 :DOWN) (43 44 1 :DOWN) (4 42 1 :DOWN) (4 40 1 :UP) (30 39 1 :UP) (37 38 1 :DOWN) (37 36 1 :UP) (33 34 1 :DOWN) (33 32 1 :UP) (2 35 1 :UP) (43 31 1 :UP) (29 30 1) (37 29 1) (28 30 1) (28 43 1) (27 37 1) (43 27 1) (22 26 1) (18 25 1) (27 24 1 :UP) (23 24 2) (22 23 1) (21 22 2) (20 21 1) (19 20 2) (18 19 1) (17 18 2) (16 17 1) (15 16 2) (14 15 1) (12 14 2) (12 13 1) (11 12 1) (10 11 2) (9 10 1) (7 9 2) (7 8 1) (6 7 1) (5 6 2) (41 5 2) (4 41 1) (3 4 1) (2 3 1) (1 2 1) (33 41 1) (33 1 1))
CPD1F-4 C25-allenic-apo-aldehyde DISPLAY-COORDS-2D ((115331 2499) (108186 -1626) (101041 2499) (93897 -1626) (86752 2499) (79608 -1626) (72463 2499) (65319 -1626) (58174 2499) (51029 -1626) (43886 2499) (36741 -1626) (29596 2499) (22451 -1626) (36741 -9876) (101041 10749) (72463 10749) (122474 6624) (129619 2499) (122474 14874) (129619 18998) (136764 14874) (136764 6624) (115331 18998) (143908 18998) (125494 -4646) (133744 -4646) (122474 23124)) ((72348 -21601) (108237 -723) (43770 -21803) (86578 -13249) (93694 -9074) (58000 -13452) (29422 -13655) (79404 -9175) (100867 -13148) (65115 -9277) (50826 -9378) (115156 -13047) (36537 -9479) (72289 -13351) (107983 -8972) (43711 -13554) (15104 -13706) (7959 -9581) (7959 -1331) (15104 2794) (22248 -1331) (29393 2794) (7959 -17831) (22354 -18038) (814 2794) (22248 -9581) (29393 -5456) (122272 -8871))
STRUCTURE-BONDS ((1 2 2) (2 3 1) (3 4 2) (4 5 1) (5 6 2) (6 7 1) (7 8 2) (8 9 1) (9 10 2) (10 11 1) (11 12 2) (12 13 1) (13 14 2) (12 15 1) (3 16 1) (7 17 1) (1 18 2) (19 18 1) (18 20 1) (20 21 1) (21 22 1) (22 23 1) (19 23 1) (20 24 1 :DOWN) (22 25 1) (19 26 1) (19 27 1) (20 28 1 :UP)) ((21 27 1 :DOWN) (19 25 1 :UP) (17 24 1) (17 23 1) (21 22 1 :UP) (20 21 1) (19 20 1) (18 19 1) (17 18 1) (17 26 1) (21 26 1) (1 14 1) (2 15 1) (3 16 1) (4 5 2) (4 8 1) (5 9 1) (6 10 2) (6 11 1) (28 12 1) (7 13 2) (26 7 2) (8 14 2) (9 15 2) (10 14 1) (11 16 2) (12 15 1) (13 16 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C O C C C C C C C C C C O C C O) (C C C C C C C C C C C C C C C C C C C C C C C C O C O O)
CPD-7424 9'-cis-neoxanthin DISPLAY-COORDS-2D ((-59112 -10721) (-51968 -6596) (-51968 1654) (-44824 5780) (-59113 5779) (-59111 -18971) (-51967 -14845) (-51966 -31346) (-66255 -31346) (-59110 -35470) (-59110 -43721) (-74506 -23097) (-66256 -23097) (-70382 -15952) (-51966 -23095) (-43997 -20960) (-37678 1656) (-30535 5782) (-23390 1658) (-16245 5782) (-23389 -6593) (-9101 1659) (-1957 5784) (5188 1660) (12332 5786) (19477 1662) (12331 14036) (26621 5787) (33767 1663) (40910 5789) (40909 14039) (55199 5791) (62344 9916) (76632 9917) (69486 22292) (76631 18168) (83775 22293) (62343 18166) (65364 -1353) (69488 5792) (73613 -1352) (48055 1665) (48056 -6585) (54093 18165) (58217 25310)) ((-53082 -6625) (-53082 1625) (-45937 5750) (-38793 1625) (-31648 -10750) (-24503 -6625) (-17359 -10750) (-17359 -19000) (-10214 -6625) (-3069 -10750) (4075 -6625) (11220 -10750) (11220 -19000) (18365 -6625) (25510 -10750) (32654 -6625) (39799 -10750) (46944 -6625) (54088 -10750) (61233 -6624) (68378 -10749) (75523 -6624) (82667 -10749) (46944 1625) (-51771 -16584) (-45937 -10750) (-38793 -14875) (-60227 5750) (-31648 5750) (-38793 -6625) (-31648 -2500) (75522 1626) (82666 5752) (82666 30502) (89811 26377) (82666 14002) (75521 9877) (75522 26377) (97748 19689) (89811 18127) (91748 9732) (82666 38752) (75522 18127) (67553 20262))
STRUCTURE-BONDS ((6 1 1 :DOWN) (1 2 2) (2 3 1) (3 5 1) (6 15 1) (6 7 1) (6 13 1) (15 8 1) (15 7 1) (13 9 1) (8 10 1) (9 10 1) (10 11 1 :DOWN) (13 12 1) (13 14 1) (15 16 1 :DOWN) (4 17 1) (17 18 2) (18 19 1) (19 20 2) (19 21 1) (20 22 1) (22 23 2) (23 24 1) (24 25 2) (25 26 1) (25 27 1) (26 28 2) (28 29 1) (29 30 2) (42 30 1 :DOWN) (30 31 1) (42 32 2) (32 33 2) (33 40 1) (33 38 1) (40 34 1) (34 36 1) (38 35 1) (35 36 1) (36 37 1 :DOWN) (38 45 1 :DOWN) (38 44 1 :UP) (40 39 1) (40 41 1) (42 43 1 :UP) (3 4 2)) ((43 44 1 :DOWN) (40 41 1 :UP) (40 39 1 :DOWN) (34 42 1 :DOWN) (43 37 1 :UP) (36 37 1 :UP) (35 40 1) (34 35 1) (38 34 1) (43 38 1) (36 40 1) (36 43 1) (36 33 1 :DOWN) (32 33 2) (26 1 1) (26 30 1) (1 2 1) (2 3 1) (3 4 1) (4 30 1) (30 5 2) (5 6 2) (6 7 1) (7 8 1) (7 9 2) (9 10 1) (10 11 2) (11 12 1) (12 13 1) (12 14 2) (14 15 1) (15 16 2) (16 17 1) (17 18 2) (18 19 1) (19 20 2) (20 21 1) (21 22 2) (22 23 1) (18 24 1) (22 32 1) (2 28 1 :UP) (26 25 1 :UP) (26 27 1 :DOWN) (4 29 1 :UP) (4 31 1 :DOWN))
STRUCTURE-ATOMS (C C C C C C O C C C O C C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C H O C) (C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C O C C C C C O C C C C O C C)
CPD-4124 24-ethylidenelophenol DISPLAY-COORDS-2D ((8656 -4775) (8847 -3359) (7716 -2485) (1404 0) (4881 -4986) (4287 -4140) (2143 -2902) (0 -840) (7838 -4665) (3573 -1252) (2858 -840) (6707 -3791) (715 -2077) (5072 -2235) (5557 -2902) (2858 -3315) (6203 -4444) (3573 -3727) (1429 -2490) (7525 -3901) (3573 -2077) (8029 -3248) (715 -1252) (1429 -840) (4287 -2490) (2858 -2490) (5072 -3570) (5385 -4333) (2143 -1252) (4287 -3315) (2143 -2077)) ((9720 -8620) (3635 -724) (14680 -8098) (15004 -5697) (13086 -4214) (2381 0) (8277 -8456) (7271 -7021) (3635 -4922) (0 -1424) (13292 -7911) (6059 -2124) (4847 -1424) (11375 -6429) (1212 -3523) (8601 -3790) (9424 -4922) (4847 -5622) (10519 -7536) (6059 -6321) (2424 -4222) (12761 -6616) (6059 -3523) (13617 -5509) (1212 -2124) (2424 -1424) (7271 -4222) (4847 -4222) (8601 -6054) (9132 -7349) (3635 -2124) (7271 -5622) (3635 -3523))
STRUCTURE-BONDS ((29 31 1) (27 30 1) (27 28 1) (26 31 1) (25 30 1) (24 29 1) (23 24 1) (21 26 1) (21 25 1) (20 22 1) (19 31 1) (18 30 1) (17 28 1) (16 26 1) (16 18 1) (15 27 1) (14 25 1) (14 15 1) (13 23 1) (13 19 1) (12 20 1) (12 17 1) (29 11 1 :UP) (10 21 2) (10 11 1) (9 20 2) (23 8 1 :UP) (31 7 1 :UP) (30 6 1 :UP) (28 5 1 :DOWN) (24 4 1 :DOWN) (3 22 1) (2 22 1) (1 9 1)) ((31 33 1) (29 32 1) (29 30 1) (28 33 1) (27 32 1) (26 31 1) (25 26 1) (23 28 1) (23 27 1) (22 24 1) (21 33 1) (20 32 1) (19 30 1) (18 28 1) (18 20 1) (17 29 1) (16 27 1) (16 17 1) (15 25 1) (15 21 1) (14 22 1) (14 19 1) (13 31 1) (12 23 2) (12 13 1) (11 22 2) (25 10 1 :UP) (33 9 1 :UP) (32 8 1 :UP) (30 7 1 :DOWN) (26 6 1 :DOWN) (5 24 1) (4 24 1) (3 11 1) (31 2 1 :DOWN) (30 1 1 :UP))
STRUCTURE-ATOMS (C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C) (H H C C C C C C C O C C C C C C C C C C C C C C C C C C C C C C C)
CPD-4125 avenasterol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52058 21312) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67048 -1863) (83363 -4322) (104822 -332) (93652 8578) (96666 898) (37769 13062) (37769 4812) (59202 -7563) (70062 -9542) (64918 -15992) (23479 21312) (16336 25437) (78220 -10772) (37769 21312) (30624 25437) (91521 -5552) (59202 687) (59202 8937) (67048 11486) (71897 4812) (94535 -13232) (102503 -15367)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83365 -4322) (104825 -332) (93654 8578) (96668 898) (37770 13062) (37770 4812) (59204 -7563) (70064 -9542) (64920 -15992) (23480 21313) (16336 25438) (78222 -10772) (37770 21313) (37770 29563) (30625 25438) (91523 -5552) (59204 687) (59204 8937) (67050 11486) (71899 4812) (94537 -13232) (102506 -15367))
STRUCTURE-BONDS ((29 30 1) (25 26 1) (27 28 1) (26 27 1) (9 28 1) (9 25 1) (24 29 2) (19 20 1 :UP) (17 18 1 :DOWN) (25 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (24 13 1) (24 10 1) (21 10 1) (21 17 1) (17 9 1) (7 25 1) (7 8 1) (8 6 1) (6 5 1) (5 26 1) (4 5 2) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (22 23 1 :UP) (19 23 1) (2 19 1) (1 14 1) (1 2 1)) ((30 31 1) (26 27 1) (28 29 1) (27 28 1) (9 29 1) (9 26 1) (25 30 2) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (26 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (25 13 1) (25 10 1) (21 10 1) (21 17 1) (17 9 1) (7 26 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 2) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C)
CPD-4126 5-dehydroavenasterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670490 -18630) (833040 -46970) (1048490 -12000) (938860 79640) (967220 2170) (377700 130620) (377700 48120) (592040 -75630) (698860 -96100) (645950 -159400) (234800 213130) (163360 254380) (780130 -110260) (377700 213130) (306250 254380) (914310 -61130) (592040 6870) (592040 89370) (670490 114860) (718980 48120) (942680 -138600) (1022370 -159960)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833050 -46970) (1048500 -12000) (938870 79640) (967230 2170) (377700 130620) (377700 48120) (592040 -75630) (698870 -96100) (645960 -159400) (234800 213130) (163360 254380) (780140 -110260) (377700 213130) (306250 254380) (914320 -61130) (592040 6870) (592040 89370) (670500 114860) (718990 48120) (942690 -138600) (1022380 -159960))
CPD-4143 sitosterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833820 -42120) (1048130 -760) (935810 87580) (966470 10990) (377700 130620) (377700 48120) (592040 -75630) (701160 -95220) (650160 -160070) (234800 213130) (163360 254380) (782820 -106960) (377700 213130) (306250 254380) (915480 -53860) (592040 6870) (592040 89370) (670500 114860) (718990 48120) (946130 -130450) (1025820 -151800)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833820 -42120) (1048140 -760) (935820 87580) (966480 10990) (377700 130620) (377700 48120) (592040 -75630) (701160 -95220) (650160 -160070) (234800 213130) (163360 254380) (782820 -106960) (377700 213130) (306250 254380) (915480 -53860) (592040 6870) (592040 89370) (670500 114860) (718990 48120) (946140 -130450) (1025830 -151800))
CPD-4161 brassicasterol DISPLAY-COORDS-2D ((-24063 -12938) (-31206 -8813) (-31206 -562) (-24063 3563) (-16918 -562) (-9773 3563) (-2629 -562) (-2629 -8813) (-9773 -12938) (-2629 -25313) (-9773 -21188) (4516 -21188) (4516 -12938) (12362 -10389) (17211 -17063) (15718 -31273) (12362 -23737) (28771 -25462) (23923 -32135) (36976 -26324) (40331 -33860) (41825 -19649) (38469 -12113) (50030 -20512) (10869 -37948) (5378 -29392) (-16918 -8813) (-16918 -17063) (-38351 3563)) ((-2.4063 -1.2938) (-3.1207 -0.8813) (-3.1207 -0.0562) (-2.4063 0.3563) (-1.6918 -0.0562) (-0.9773 0.3563) (-0.2629 -0.0562) (-0.2629 -0.8813) (-0.9773 -1.2938) (-0.2629 -2.5313) (-0.9773 -2.1188) (0.4516 -2.1188) (0.4516 -1.2938) (1.2362 -1.0389) (1.7211 -1.7063) (1.5718 -3.1274) (1.2362 -2.3737) (2.8772 -2.5462) (2.3923 -3.2136) (3.6977 -2.6324) (4.0332 -3.3861) (4.1826 -1.9649) (3.847 -1.2113) (5.0031 -2.0512) (1.0869 -3.7949) (0.5378 -2.9393) (-1.6918 -0.8813) (-1.6918 -1.7063) (-3.8352 0.3563))
CPD-4162 stigmasterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833820 -42120) (1048130 -760) (935810 87580) (966470 10990) (377700 130620) (377700 48120) (592040 -75630) (701160 -95220) (650160 -160070) (234800 213130) (163360 254380) (782820 -106960) (377700 213130) (306250 254380) (915480 -53860) (592040 6870) (592040 89370) (670500 114860) (718990 48120) (946130 -130450) (1025820 -151800)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833820 -42120) (1048140 -760) (935820 87580) (966480 10990) (377700 130620) (377700 48120) (592040 -75630) (701160 -95220) (650160 -160070) (234800 213130) (163360 254380) (782820 -106960) (377700 213130) (306250 254380) (915480 -53860) (592040 6870) (592040 89370) (670500 114860) (718990 48120) (946140 -130450) (1025830 -151800))
CPD-4186 lathosterol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (37769 21313) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (77779 -11299) (83227 -5105) (104853 -2153) (94124 7285) (96765 -532) (37769 13062) (37769 4812) (59203 -7563) (91317 -6726) (69690 -9678) (64241 -15873) (23480 21313) (16336 25438) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (37770 21313) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (77780 -11299) (83228 -5105) (104855 -2153) (94126 7285) (96767 -532) (37770 13062) (37770 4812) (59204 -7563) (91318 -6726) (69691 -9678) (64242 -15873) (23480 21313) (16336 25438) (59204 8937) (59204 687) (67050 11486) (71899 4812))
CPD-4187 7-dehydro-cholesterol DISPLAY-COORDS-2D ((30625 8937) (23480 13062) (30625 25438) (37769 21313) (44913 25438) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1862) (77779 -11299) (83227 -5105) (104853 -2153) (94124 7285) (96765 -532) (37769 13062) (37769 4812) (59203 -7563) (91317 -6726) (69690 -9678) (64241 -15873) (23480 21313) (16336 25438) (59203 8937) (59203 687) (67049 11486) (71898 4812)) ((30625 8937) (23480 13062) (30625 25438) (37770 21313) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1862) (77780 -11299) (83228 -5105) (104855 -2153) (94126 7285) (96767 -532) (37770 13062) (37770 4812) (59204 -7563) (91318 -6726) (69691 -9678) (64242 -15873) (23480 21313) (16336 25438) (59204 8937) (59204 687) (67050 11486) (71899 4812))
EPOXYSQUALENE (S)-2,3-epoxysqualene DISPLAY-COORDS-2D ((44679 21131) (44679 29279) (51658 33398) (51658 17102) (58725 29279) (65845 33369) (72963 29312) (58725 21131) (72907 21080) (72862 4573) (65715 8740) (65788 16989) (80054 16914) (87253 21084) (94481 16998) (80083 8657) (94453 8655) (101891 4414) (101769 -3907) (94467 -8071) (87389 -3652) (87254 4485) (58647 11819) (72838 13118) (57393 36622) (44859 36980) (80270 24712) (78973 -447) (101894 12177) (108923 -447) (51574 43426)) ((41583 19667) (41583 27250) (48078 31084) (48078 15917) (54656 27250) (61282 31057) (67907 27281) (54656 19667) (67855 19619) (67813 4256) (61161 8134) (61229 15812) (74507 15742) (81207 19623) (87934 15820) (74534 8057) (87908 8055) (94830 4108) (94717 -3636) (87921 -7512) (81333 -3399) (81208 4174) (54583 11000) (67791 12209) (53416 34084) (41750 34417) (74708 23000) (73500 -416) (94833 11333) (101375 -416) (48000 40417))
CPD-9635 hyperforin ATOM-CHARGES (14 -1) NIL
DISPLAY-COORDS-2D ((-12812 2062) (-19955 6187) (-19955 14438) (-12812 18561) (-5668 6187) (-5668 14438) (1477 18561) (8621 14438) (8621 6187) (1477 2062) (15766 18561) (1477 26812) (-12812 26812) (-27101 2062) (-12812 -6188) (-5668 -10313) (-5668 -18561) (1477 -22686) (-12812 -22686) (-27101 18561) (-35538 14625) (-42297 19353) (-49773 15866) (-42205 28441) (-20058 25563) (-12974 32743) (-5790 26634) (-5593 35805) (3397 33008) (-13024 40984) (3338 40604) (10830 44904) (-19818 45066) (-19927 54878) (-26960 59194) (-12677 58810) (11035 54519) (17902 58471) (3619 58815)) ((-12812 2062) (-19955 6187) (-19955 14438) (-12812 18561) (-5668 6187) (-5668 14438) (1477 18561) (8621 14438) (8621 6187) (1477 2062) (15766 18561) (1477 26812) (-12812 26812) (-27101 2062) (-12812 -6188) (-5668 -10313) (-5668 -18561) (1477 -22686) (-12812 -22686) (-27101 18561) (-35538 14625) (-42298 19353) (-49774 15866) (-42206 28441) (-20058 25563) (-12974 32743) (-5790 26634) (-5593 35806) (3397 33008) (-13024 40985) (3338 40605) (10830 44905) (-19818 45067) (-19927 54879) (-26960 59195) (-12677 58811) (11035 54520) (17902 58472) (3619 58816))
CPD-7105 diprenylphlorisovalerophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (12 -1) NIL
STRUCTURE-BONDS ((23 25 1) (23 24 1) (20 22 1) (20 21 1) (19 20 2) (18 19 1) (5 18 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (3 13 1) (8 23 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((23 25 1) (23 24 1) (20 22 1) (20 21 1) (19 20 2) (18 19 1) (5 18 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (3 13 1) (8 23 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
CPD-7107 diprenylphlorisobutyrophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (13 -1) NIL
STRUCTURE-BONDS ((22 24 1) (22 23 1) (21 22 2) (20 21 1) (5 20 1) (17 19 1) (17 18 1) (16 17 2) (15 16 1) (3 15 1) (8 14 1) (8 9 1) (7 10 2) (7 8 1) (1 7 1) (6 12 1) (4 13 1) (2 11 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((22 24 1) (22 23 1) (21 22 2) (20 21 1) (5 20 1) (17 19 1) (17 18 1) (16 17 2) (15 16 1) (3 15 1) (8 14 1) (8 9 1) (7 10 2) (7 8 1) (1 7 1) (6 12 1) (4 13 1) (2 11 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
CPD-7109 4-prenylphlorisovalerophenone AROMATIC-RINGS NIL (2 3 4 5 6 1)
ATOM-CHARGES (12 -1) NIL
STRUCTURE-BONDS ((18 20 1) (18 19 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (5 13 1) (8 18 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 1) (5 4 2) (4 3 1) (3 2 2) (1 6 2) (2 1 1)) ((18 20 1) (18 19 1) (15 17 1) (15 16 1) (14 15 2) (13 14 1) (5 13 1) (8 18 1) (7 9 2) (7 8 1) (1 7 1) (6 11 1) (4 12 1) (2 10 1) (6 5 :AROMATIC) (5 4 :AROMATIC) (4 3 :AROMATIC) (3 2 :AROMATIC) (1 6 :AROMATIC) (2 1 :AROMATIC))
ALPHA-METHYL-5-ALPHA-ERGOSTA (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52058 21313) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67049 -1863) (83405 -4031) (104790 341) (93462 9050) (96612 1425) (37769 13062) (37769 4812) (59203 -7563) (70198 -9487) (65171 -16028) (23479 21313) (16336 25437) (78377 -10572) (37769 21313) (30624 25437) (30374 33832) (91583 -5115) (94734 -12740) (59203 687) (59203 8937) (67049 11486) (71897 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83407 -4031) (104792 341) (93464 9050) (96614 1425) (37770 13062) (37770 4812) (59204 -7563) (70200 -9487) (65172 -16028) (23480 21313) (16336 25438) (78379 -10572) (37770 21313) (37770 29563) (30625 25438) (30375 33833) (91585 -5115) (94736 -12740) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((27 28 1) (29 30 1) (29 28 2) (9 30 1) (9 27 1) (25 26 2) (23 24 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (27 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (25 13 1) (25 10 1) (21 10 1) (21 17 1) (17 9 1) (7 27 1) (7 8 1) (8 6 1) (6 5 2) (5 28 1) (4 5 1) (3 4 1) (22 3 1 :UP) (14 22 1) (6 14 1) (23 22 1) (19 23 1) (2 19 1) (1 14 1) (1 2 1)) ((28 29 1) (30 31 1) (30 29 2) (9 31 1) (9 28 1) (26 27 2) (24 25 1 :DOWN) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (28 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (26 13 1) (26 10 1) (21 10 1) (21 17 1) (17 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 2) (5 29 1) (4 5 1) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C)
CPD-4081 4α-methylfecosterol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52058 21312) (52058 13062) (44913 8937) (52058 -3438) (44913 687) (67048 -1863) (83448 -3671) (104731 1170) (93214 9628) (96531 2074) (37769 13062) (37769 4812) (59202 -7563) (70365 -9416) (65482 -16066) (23479 21312) (16336 25437) (78566 -10321) (37769 21312) (30624 25437) (30374 33832) (91648 -4576) (94965 -12129) (59202 687) (59202 8937) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83450 -3671) (104734 1170) (93217 9628) (96534 2074) (37770 13062) (37770 4812) (59204 -7563) (70367 -9416) (65484 -16066) (23480 21313) (16336 25438) (78568 -10321) (37770 21313) (37770 29563) (30625 25438) (30375 33833) (91651 -4576) (94968 -12129) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((27 28 1) (29 30 1) (28 29 1) (9 30 1) (9 27 1) (25 26 2) (23 24 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (27 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (25 13 1) (25 10 1) (21 10 1) (21 17 1) (17 9 1) (7 27 1) (7 8 1) (8 6 1) (6 5 2) (5 28 1) (4 5 1) (3 4 1) (22 3 1 :UP) (14 22 1) (6 14 1) (23 22 1) (19 23 1) (2 19 1) (1 14 1) (1 2 1)) ((28 29 1) (30 31 1) (29 30 1) (9 31 1) (9 28 1) (26 27 2) (24 25 1 :DOWN) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (28 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (26 13 1) (26 10 1) (21 10 1) (21 17 1) (17 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 2) (5 29 1) (4 5 1) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C)
CPD-4101 24-methylenelophenol DISPLAY-COORDS-2D ((306240 89370) (234790 130620) (449130 254370) (520570 213120) (520570 130620) (449130 89370) (520570 -34380) (449130 6870) (670480 -18630) (833990 -40720) (1047940 2460) (934880 89840) (966190 13510) (377690 130620) (377690 48120) (592020 -75630) (701790 -94950) (651350 -160230) (234790 213120) (163360 254370) (783550 -106000) (377690 213120) (306240 254370) (303740 338320) (915740 -51770) (947050 -128090) (592020 6870) (592020 89370) (670480 114860) (718970 48120)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (834010 -40720) (1047970 2460) (934910 89840) (966220 13510) (377700 130620) (377700 48120) (592040 -75630) (701810 -94950) (651370 -160230) (234800 213130) (163360 254380) (783570 -106000) (377700 213130) (377700 295630) (306250 254380) (303750 338330) (915770 -51770) (947080 -128090) (592040 6870) (592040 89370) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((27 28 1) (29 30 1) (28 29 1) (9 30 1) (9 27 1) (25 26 2) (23 24 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (27 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (25 13 1) (25 10 1) (21 10 1) (21 17 1) (17 9 1) (7 27 1) (7 8 1) (8 6 1) (6 5 1) (5 28 1) (4 5 2) (3 4 1) (22 3 1 :UP) (14 22 1) (6 14 1) (23 22 1) (19 23 1) (2 19 1) (1 14 1) (1 2 1)) ((28 29 1) (30 31 1) (29 30 1) (9 31 1) (9 28 1) (26 27 2) (24 25 1 :DOWN) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (28 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (26 13 1) (26 10 1) (21 10 1) (21 17 1) (17 9 1) (7 28 1) (7 8 1) (8 6 1) (6 5 1) (5 29 1) (4 5 2) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C)
CPD-4578 3-keto-4-methylzymosterol DISPLAY-COORDS-2D ((8882 -3667) (7820 -2711) (4805 -4992) (1481 0) (2143 -2896) (4404 -4160) (0 -834) (7523 -4109) (6716 -3937) (3572 -1246) (714 -2071) (2889 -3339) (6164 -4550) (2858 -834) (5102 -2259) (5587 -2927) (1429 -2483) (3604 -3752) (8075 -3496) (714 -1246) (3604 -2102) (2889 -2515) (5357 -4379) (1429 -834) (4318 -2515) (2143 -1246) (5102 -3594) (2143 -2071) (4318 -3339)) ((15025 -6204) (13229 -4586) (8129 -8445) (2505 0) (3626 -4899) (7450 -7037) (0 -1410) (12726 -6951) (11362 -6660) (6043 -2107) (1208 -3503) (4887 -5649) (10428 -7698) (4834 -1410) (8631 -3822) (9452 -4951) (2417 -4201) (6096 -6347) (13660 -5914) (1208 -2107) (6096 -3556) (4887 -4254) (9063 -7408) (2417 -1410) (7304 -4254) (3626 -2107) (8631 -6080) (3626 -3503) (7304 -5649))
CPD-4581 5α-cholesta-8,24-dien-3-one DISPLAY-COORDS-2D ((8882 -2834) (7820 -1878) (4805 -4159) (2143 -2062) (4404 -3326) (0 0) (7523 -3276) (6716 -3104) (3572 -412) (714 -1238) (2889 -2506) (6164 -3717) (2858 0) (5102 -1427) (5587 -2094) (1429 -1650) (3603 -2919) (1429 0) (8075 -2662) (714 -412) (3603 -1269) (2889 -1681) (5357 -3546) (2143 -412) (4318 -1681) (5102 -2761) (2143 -1238) (4318 -2506)) ((15030 -4795) (13233 -3178) (8131 -7037) (3627 -3490) (7452 -5629) (0 0) (12730 -5543) (11365 -5252) (6044 -698) (1209 -2094) (4888 -4241) (10431 -6290) (4836 0) (8634 -2414) (9454 -3543) (2418 -2792) (6097 -4939) (2418 0) (13664 -4505) (1209 -698) (6097 -2147) (4888 -2845) (9065 -6000) (3627 -698) (7306 -2845) (8634 -4672) (3627 -2094) (7306 -4241))
CPD-696 24-methylenecycloartenol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1863) (83425 -3868) (104765 718) (93350 9314) (96577 1721) (37769 13062) (37769 4812) (59202 -7563) (70274 -9456) (65312 -16046) (23479 21312) (16336 25437) (78464 -10458) (37769 21312) (59202 17186) (24790 31271) (30624 25437) (34749 32582) (91614 -4870) (94840 -12463) (59202 687) (59202 8937) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83428 -3868) (104768 718) (93353 9314) (96580 1721) (37770 13062) (37770 4812) (59204 -7563) (70276 -9456) (65314 -16046) (23480 21313) (16336 25438) (78466 -10458) (37770 21313) (37770 29563) (59204 17187) (24791 31272) (30625 25438) (34750 32583) (91617 -4870) (94843 -12463) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((29 30 1) (31 32 1) (30 31 1) (9 32 1) (9 29 1) (27 28 2) (25 26 1 :DOWN) (25 24 1 :UP) (30 23 1 :DOWN) (15 6 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (29 16 1 :UP) (15 14 1 :UP) (13 12 1) (11 13 1) (27 13 1) (27 10 1) (21 10 1) (21 17 1) (17 9 1) (7 29 1) (7 8 1) (8 6 1) (6 5 1) (5 30 1) (4 5 1) (3 4 1) (22 3 1) (22 14 1 :UP) (6 14 1) (25 22 1) (19 25 1) (2 19 1) (1 14 1) (1 2 1)) ((30 31 1) (32 33 1) (31 32 1) (9 33 1) (9 30 1) (28 29 2) (26 27 1 :DOWN) (26 25 1 :UP) (31 24 1 :DOWN) (22 23 1 :DOWN) (15 6 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (30 16 1 :UP) (15 14 1 :UP) (13 12 1) (11 13 1) (28 13 1) (28 10 1) (21 10 1) (21 17 1) (17 9 1) (7 30 1) (7 8 1) (8 6 1) (6 5 1) (5 31 1) (4 5 1) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (26 22 1) (19 26 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C C C)
CPD-700 5-dehydro episterol DISPLAY-COORDS-2D ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670480 -18630) (833030 -46970) (1048480 -12000) (938850 79640) (967210 2170) (377700 130620) (377700 48120) (592040 -75630) (698850 -96100) (645950 -159400) (234800 213130) (163360 254380) (780120 -110260) (377700 213130) (306250 254380) (914300 -61130) (942670 -138600) (592040 6870) (592040 89370) (670480 114860) (718970 48120)) ((306250 89370) (234800 130620) (449140 254380) (520590 213130) (520590 130620) (449140 89370) (520590 -34380) (449140 6870) (670500 -18630) (833050 -46970) (1048500 -12000) (938870 79640) (967230 2170) (377700 130620) (377700 48120) (592040 -75630) (698870 -96100) (645960 -159400) (234800 213130) (163360 254380) (780140 -110260) (377700 213130) (306250 254380) (914320 -61130) (942690 -138600) (592040 6870) (592040 89370) (670500 114860) (718990 48120))
STRUCTURE-BONDS ((26 27 1) (28 29 1) (27 28 1) (9 29 1) (9 26 1) (24 25 2) (19 20 1 :UP) (18 17 1 :DOWN) (26 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (24 13 1) (24 10 1) (21 10 1) (21 17 1) (17 9 1) (7 26 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 2) (3 4 1) (22 3 2) (22 14 1) (6 14 1) (22 23 1) (19 23 1) (2 19 1) (14 1 1) (1 2 1)) ((26 27 1) (28 29 1) (27 28 1) (9 29 1) (9 26 1) (24 25 2) (19 20 1 :UP) (17 18 1 :DOWN) (26 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (24 13 1) (24 10 1) (21 10 1) (21 17 1) (17 9 1) (7 26 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 2) (3 4 1) (22 3 2) (22 14 1) (6 14 1) (22 23 1) (19 23 1) (2 19 1) (14 1 1) (1 2 1))
CPD-708 campest-4-en-3β-ol DISPLAY-COORDS-2D ((30625000 8937000) (23480000 13062000) (30625000 25438002) (37770000 21313000) (44913996 25438002) (52059000 21313000) (52059000 13062000) (44913996 8937000) (52059000 -3438000) (44913996 687000) (67050000 -1862000) (78300000 -10673000) (83387000 -4178000) (104810000 2000) (93561000 8813000) (96642000 1160000) (37770000 13062000) (37770000 4812000) (59204000 -7563000) (91555008 -5336000) (94637000 -12988000) (70132000 -9515000) (65045000 -16010000) (23480000 21313000) (16336000 25438002) (59204000 8937000) (59204000 687000) (67050000 11486000) (71899000 4812000)) ((30625000 8937000) (23480000 13062000) (30625000 25438000) (37770000 21313000) (44914000 25438000) (52059000 21313000) (52059000 13062000) (44914000 8937000) (52059000 -3438000) (44914000 687000) (67050000 -1862000) (78300000 -10673000) (83387000 -4178000) (104810000 2000) (93561000 8813000) (96642000 1160000) (37770000 13062000) (37770000 4812000) (59204000 -7563000) (91555000 -5336000) (94637000 -12988000) (70132000 -9515000) (65045000 -16010000) (23480000 21313000) (16336000 25438000) (59204000 8937000) (59204000 687000) (67050000 11486000) (71899000 4812000))
CYCLOARTENOL cycloartenol DISPLAY-COORDS-2D ((30624 8937) (44913 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1863) (83472 -3429) (104682 1724) (93042 10012) (96470 2508) (37769 13062) (37769 4812) (59202 -7563) (91685 -4213) (70476 -9367) (65691 -16088) (23479 21312) (16336 25437) (78689 -10150) (37769 21312) (59202 17186) (24790 31271) (30624 25437) (34749 32582) (23479 13062) (59202 687) (59202 8937) (67048 11486) (71897 4812)) ((30625 8937) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83475 -3429) (104685 1724) (93045 10012) (96473 2508) (37770 13062) (37770 4812) (59204 -7563) (91688 -4213) (70478 -9367) (65693 -16088) (23480 21313) (16336 25438) (78691 -10150) (37770 21313) (37770 29563) (59204 17187) (24791 31272) (30625 25438) (34750 32583) (23480 13062) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((28 29 1) (30 31 1) (29 30 1) (8 31 1) (8 28 1) (25 26 1 :DOWN) (25 24 1 :UP) (29 23 1 :DOWN) (14 5 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (28 15 1 :UP) (14 13 1 :UP) (12 11 1) (10 12 1) (16 12 2) (16 9 1) (21 9 1) (21 17 1) (17 8 1) (6 28 1) (6 7 1) (7 5 1) (5 4 1) (4 29 1) (3 4 1) (2 3 1) (22 2 1) (22 13 1 :UP) (5 13 1) (25 22 1) (19 25 1) (27 19 1) (1 13 1) (1 27 1)) ((29 30 1) (31 32 1) (30 31 1) (8 32 1) (8 29 1) (26 27 1 :DOWN) (26 25 1 :UP) (30 24 1 :DOWN) (22 23 1 :DOWN) (14 5 1 :UP) (19 20 1 :UP) (17 18 1 :DOWN) (29 15 1 :UP) (14 13 1 :UP) (12 11 1) (10 12 1) (16 12 2) (16 9 1) (21 9 1) (21 17 1) (17 8 1) (6 29 1) (6 7 1) (7 5 1) (5 4 1) (4 30 1) (3 4 1) (2 3 1) (22 2 1) (13 22 1) (5 13 1) (26 22 1) (19 26 1) (28 19 1) (1 13 1) (1 28 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C C C)
EPISTEROL episterol DISPLAY-COORDS-2D ((30624 8937) (23479 13062) (44913 25437) (52057 21312) (52057 13062) (44913 8937) (52057 -3438) (44913 687) (67048 -1863) (83363 -4322) (104822 -332) (93651 8578) (96665 898) (37769 13062) (37769 4812) (59202 -7563) (70062 -9542) (64918 -15992) (23479 21312) (16336 25437) (78220 -10772) (37769 21312) (30624 25437) (91520 -5552) (94534 -13232) (59202 687) (59202 8937) (67048 11486) (71897 4812)) ((30625 8937) (23480 13062) (44914 25438) (52059 21313) (52059 13062) (44914 8937) (52059 -3438) (44914 687) (67050 -1863) (83365 -4322) (104825 -332) (93654 8578) (96668 898) (37770 13062) (37770 4812) (59204 -7563) (70064 -9542) (64920 -15992) (23480 21313) (16336 25438) (78222 -10772) (37770 21313) (37770 29563) (30625 25438) (91523 -5552) (94537 -13232) (59204 687) (59204 8937) (67050 11486) (71899 4812))
STRUCTURE-BONDS ((26 27 1) (28 29 1) (27 28 1) (9 29 1) (9 26 1) (24 25 2) (19 20 1 :UP) (17 18 1 :DOWN) (26 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (24 13 1) (24 10 1) (21 10 1) (21 17 1) (17 9 1) (7 26 1) (7 8 1) (8 6 1) (6 5 1) (5 27 1) (4 5 2) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (22 23 1 :UP) (19 23 1) (2 19 1) (1 14 1) (1 2 1)) ((27 28 1) (29 30 1) (28 29 1) (9 30 1) (9 27 1) (25 26 2) (22 23 1 :DOWN) (19 20 1 :UP) (17 18 1 :DOWN) (27 16 1 :UP) (14 15 1 :UP) (13 12 1) (11 13 1) (25 13 1) (25 10 1) (21 10 1) (21 17 1) (17 9 1) (7 27 1) (7 8 1) (8 6 1) (6 5 1) (5 28 1) (4 5 2) (3 4 1) (22 3 1) (14 22 1) (6 14 1) (24 22 1) (19 24 1) (2 19 1) (1 14 1) (1 2 1))
STRUCTURE-ATOMS (C C C C C C C C C C C C C C C C C C C O C C C C C C C C C) (C C C C C C C C C C C C C C C C C C C O C C H C C C C C C C)
4-METHYL-824-CHOLESTADIENOL 4-α-methylzymosterol DISPLAY-COORDS-2D ((8882 -3667) (7820 -2711) (4805 -4992) (1481 0) (2143 -2896) (4404 -4160) (0 -834) (7523 -4109) (6716 -3937) (3572 -1246) (2889 -3339) (6164 -4550) (714 -2071) (2858 -834) (5102 -2259) (5587 -2927) (3604 -3752) (1429 -2483) (8075 -3496) (3604 -2102) (2889 -2515) (5357 -4379) (714 -1246) (1429 -834) (4318 -2515) (5102 -3594) (2143 -1246) (2143 -2071) (4318 -3339)) ((15025 -6204) (13229 -4586) (8129 -8445) (2505 0) (3626 -4899) (7450 -7037) (0 -1410) (12726 -6951) (11362 -6660) (6043 -2107) (4887 -5649) (10428 -7698) (1208 -3503) (4834 -1410) (8631 -3822) (9452 -4951) (6096 -6347) (2417 -4201) (13660 -5914) (6096 -3556) (4887 -4254) (9063 -7408) (1208 -2107) (2417 -1410) (7304 -4254) (8631 -6080) (3626 -2107) (3626 -3503) (7304 -5649))
44-DIMETHYL-824-CHOLESTADIENOL 4,4-dimethylzymosterol DISPLAY-COORDS-2D ((7821 -2461) (8883 -3418) (4806 -4742) (2013 0) (846 0) (2143 -2646) (4405 -3910) (0 -583) (7524 -3860) (6718 -3688) (3573 -996) (2889 -3090) (6165 -4301) (5103 -2010) (714 -1821) (2858 -583) (5588 -2677) (3604 -3503) (1429 -2234) (8077 -3246) (3604 -1852) (2889 -2265) (5358 -4130) (714 -996) (4319 -2265) (5103 -3345) (2143 -996) (1429 -583) (2143 -1821) (4319 -3090)) ((13235 -4165) (15032 -5783) (8133 -8025) (3406 0) (1431 0) (3627 -4478) (7454 -6617) (0 -987) (12732 -6531) (11367 -6240) (6046 -1685) (4889 -5229) (10432 -7278) (8635 -3401) (1209 -3082) (4836 -987) (9456 -4530) (6098 -5927) (2418 -3780) (13667 -5493) (6098 -3134) (4889 -3832) (9067 -6988) (1209 -1685) (7308 -3832) (8635 -5660) (3627 -1685) (2418 -987) (3627 -3082) (7308 -5229))
44-DIMETHYL-CHOLESTA-812-24-TRIENOL 4,4-dimethyl-5-α-cholesta-8,14,24-trien-3-β-ol DISPLAY-COORDS-2D ((7821 -2461) (8883 -3418) (4806 -4742) (2013 0) (846 0) (4405 -3910) (2143 -2646) (0 -583) (7524 -3860) (5103 -2010) (6718 -3688) (5588 -2677) (3573 -996) (2889 -3090) (6165 -4301) (2858 -583) (714 -1821) (3604 -3503) (1429 -2234) (8077 -3246) (3604 -1852) (4319 -2265) (2889 -2265) (5358 -4130) (714 -996) (5103 -3345) (2143 -996) (1429 -583) (4319 -3090) (2143 -1821)) ((13235 -4165) (15032 -5783) (8133 -8025) (3406 0) (1431 0) (7454 -6617) (3627 -4478) (0 -987) (12732 -6531) (8635 -3401) (11367 -6240) (9456 -4530) (6046 -1685) (4889 -5229) (10432 -7278) (4836 -987) (1209 -3082) (6098 -5927) (2418 -3780) (13667 -5493) (6098 -3134) (7308 -3832) (4889 -3832) (9067 -6988) (1209 -1685) (8635 -5660) (3627 -1685) (2418 -987) (7308 -5229) (3627 -3082))
5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL 5α-cholesta-7,24-dien-3β-ol DISPLAY-COORDS-2D ((8851 -2803) (7789 -1847) (4774 -4127) (2143 -2062) (4287 -3300) (0 0) (7492 -3245) (3572 -412) (6685 -3073) (2858 0) (6133 -3686) (714 -1238) (5071 -1395) (5556 -2062) (2858 -2475) (1429 -1650) (3572 -2888) (1429 0) (8044 -2632) (3572 -1238) (714 -412) (5327 -3514) (2143 -412) (4287 -1650) (2858 -1650) (5071 -2730) (2143 -1238) (4287 -2475)) ((15020 -4756) (13218 -3134) (8102 -7004) (3637 -3500) (7275 -5600) (0 0) (12714 -5506) (6062 -700) (11345 -5215) (4850 0) (10408 -6255) (1212 -2100) (8606 -2367) (9429 -3500) (4850 -4200) (2425 -2800) (6062 -4900) (2425 0) (13651 -4466) (6062 -2100) (1212 -700) (9039 -5964) (3637 -700) (7275 -2800) (4850 -2800) (8606 -4633) (3637 -2100) (7275 -4200))
CHOLESTEROL cholesterol DISPLAY-COORDS-2D ((7779 -1815) (8852 -2759) (4790 -4131) (2143 -2062) (4286 -3300) (0 0) (2858 0) (6689 -3054) (3572 -412) (7498 -3216) (6144 -3674) (714 -1238) (5556 -2062) (5071 -1395) (2858 -2475) (1429 -1650) (3572 -2888) (1429 0) (2143 -412) (8043 -2597) (714 -412) (5335 -3512) (3572 -1238) (2858 -1650) (5071 -2730) (4286 -1650) (2143 -1238) (4286 -2475)) ((13201 -3080) (15021 -4682) (8129 -7010) (3637 -3500) (7274 -5600) (0 0) (4850 0) (11351 -5183) (6062 -700) (12724 -5458) (10427 -6234) (1212 -2100) (9429 -3500) (8606 -2368) (4850 -4200) (2425 -2800) (6062 -4900) (2425 0) (3637 -700) (13649 -4407) (1212 -700) (9054 -5959) (6062 -2100) (4850 -2800) (8606 -4633) (7274 -2800) (3637 -2100) (7274 -4200))
CPD-4568 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((8882 -3417) (7820 -2461) (4805 -4742) (845 0) (2012 0) (2143 -2645) (4404 -3910) (5133 -1059) (0 -583) (7523 -3859) (6716 -3687) (4404 -1444) (3572 -996) (2889 -3089) (6164 -4300) (2858 -583) (714 -1821) (5587 -2677) (3603 -3502) (1428 -2233) (5102 -2010) (8075 -3246) (2889 -2264) (3603 -1852) (5357 -4129) (714 -996) (5102 -3344) (2143 -996) (1428 -583) (2143 -1821) (4318 -3089) (4318 -2264)) ((15035 -5784) (13237 -4166) (8134 -8027) (1431 0) (3406 0) (3628 -4478) (7455 -6618) (8689 -1792) (0 -987) (12734 -6532) (11368 -6241) (7455 -2444) (6046 -1686) (4890 -5229) (10434 -7279) (4837 -987) (1209 -3082) (9457 -4531) (6099 -5928) (2418 -3780) (8637 -3402) (13669 -5494) (4890 -3833) (6099 -3135) (9068 -6989) (1209 -1686) (8637 -5661) (3628 -1686) (2418 -987) (3628 -3082) (7309 -5229) (7309 -3833))
CPD-4573 4,4-dimethyl-14α-formyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((8882 -3417) (7820 -2461) (4805 -4742) (845 0) (2012 0) (2143 -2645) (4404 -3910) (5133 -1059) (0 -583) (4404 -1444) (7523 -3859) (6716 -3687) (3572 -996) (2889 -3089) (6164 -4300) (2858 -583) (714 -1821) (5587 -2677) (3603 -3502) (1428 -2233) (5102 -2010) (8075 -3246) (2889 -2264) (3603 -1852) (5357 -4129) (714 -996) (5102 -3344) (2143 -996) (1428 -583) (2143 -1821) (4318 -3089) (4318 -2264)) ((15035 -5784) (13237 -4166) (8134 -8027) (1431 0) (3406 0) (3628 -4478) (7455 -6618) (8689 -1792) (0 -987) (7455 -2444) (12734 -6532) (11368 -6241) (6046 -1686) (4890 -5229) (10434 -7279) (4837 -987) (1209 -3082) (9457 -4531) (6099 -5928) (2418 -3780) (8637 -3402) (13669 -5494) (4890 -3833) (6099 -3135) (9068 -6989) (1209 -1686) (8637 -5661) (3628 -1686) (2418 -987) (3628 -3082) (7309 -5229) (7309 -3833))
CPD-4575 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((7820 -3260) (8882 -4216) (4805 -5541) (2144 -3444) (846 -799) (4404 -4709) (1798 0) (0 -1382) (7523 -4658) (6716 -4486) (2012 -799) (3572 -1795) (2889 -3888) (6164 -5099) (2858 -1382) (714 -2620) (5102 -2809) (5587 -3476) (3603 -4301) (1429 -3032) (8075 -4045) (3603 -2651) (2889 -3063) (5358 -4928) (714 -1795) (4318 -3063) (5102 -4143) (2144 -1795) (2144 -2620) (1429 -1382) (4318 -3888)) ((13236 -5518) (15034 -7136) (8133 -9378) (3628 -5830) (1431 -1352) (7454 -7970) (3043 0) (0 -2340) (12733 -7884) (11368 -7593) (3406 -1352) (6046 -3038) (4890 -6581) (10433 -8631) (4837 -2340) (1209 -4434) (8636 -4754) (9457 -5883) (6099 -7280) (2418 -5132) (13668 -6846) (6099 -4487) (4890 -5185) (9068 -8341) (1209 -3038) (7308 -5185) (8636 -7013) (3628 -3038) (3628 -4434) (2418 -2340) (7308 -6581))
CPD-4576 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((7820 -3260) (8882 -4216) (4805 -5541) (846 -799) (2144 -3444) (4404 -4709) (1798 0) (0 -1382) (2012 -799) (7523 -4658) (6716 -4486) (3572 -1795) (2889 -3888) (6164 -5099) (2858 -1382) (714 -2620) (5102 -2809) (5587 -3476) (3603 -4301) (1429 -3032) (8075 -4045) (3603 -2651) (2889 -3063) (5358 -4928) (714 -1795) (4318 -3063) (5102 -4143) (2144 -1795) (1429 -1382) (2144 -2620) (4318 -3888)) ((13236 -5518) (15034 -7136) (8133 -9378) (1431 -1352) (3628 -5830) (7454 -7970) (3043 0) (0 -2340) (3406 -1352) (12733 -7884) (11368 -7593) (6046 -3038) (4890 -6581) (10433 -8631) (4837 -2340) (1209 -4434) (8636 -4754) (9457 -5883) (6099 -7280) (2418 -5132) (13668 -6846) (6099 -4487) (4890 -5185) (9068 -8341) (1209 -3038) (7308 -5185) (8636 -7013) (3628 -3038) (2418 -2340) (3628 -4434) (7308 -6581))
CPD-4577 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol ATOM-CHARGES (8 -1) NIL
DISPLAY-COORDS-2D ((7820 -3261) (8882 -4217) (4805 -5541) (2143 -3445) (4404 -4709) (908 -706) (1798 0) (2811 -1016) (0 -1383) (7523 -4658) (6716 -4487) (3572 -1795) (2889 -3889) (6164 -5100) (2857 -1383) (5102 -2809) (714 -2620) (5587 -3476) (3603 -4301) (1429 -3033) (8075 -4045) (2012 -800) (3603 -2652) (2889 -3064) (5357 -4928) (714 -1795) (4317 -3064) (5102 -4144) (2143 -1795) (2143 -2620) (4317 -3889) (1429 -1383)) ((13224 -5514) (15020 -7131) (8126 -9371) (3624 -5826) (7447 -7964) (1535 -1194) (3040 0) (4754 -1719) (0 -2339) (12722 -7878) (11357 -7588) (6040 -3036) (4885 -6577) (10424 -8624) (4832 -2339) (8628 -4750) (1208 -4431) (9448 -5879) (6093 -7274) (2416 -5129) (13655 -6841) (3403 -1352) (6093 -4484) (4885 -5182) (9059 -8334) (1208 -3036) (7301 -5182) (8628 -7008) (3624 -3036) (3624 -4431) (7301 -6577) (2416 -2339))
CPD-4579 4α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((8881 -4061) (7819 -3105) (4805 -5386) (2143 -3290) (4403 -4554) (2174 0) (0 -1228) (7522 -4503) (6715 -4331) (1450 -394) (3572 -1640) (2889 -3733) (6163 -4944) (2857 -1228) (714 -2465) (5102 -2654) (5586 -3321) (3603 -4146) (1428 -2878) (8074 -3890) (3603 -2496) (2889 -2909) (5357 -4773) (714 -1640) (1428 -1228) (4317 -2909) (5102 -3988) (2143 -1640) (2143 -2465) (4317 -3733)) ((15028 -6872) (13231 -5254) (8130 -9113) (3626 -5567) (7451 -7706) (3679 0) (0 -2077) (12728 -7619) (11363 -7329) (2453 -667) (6044 -2775) (4888 -6317) (10429 -8366) (4835 -2077) (1209 -4171) (8633 -4490) (9453 -5620) (6096 -7015) (2417 -4869) (13662 -6582) (6096 -4224) (4888 -4922) (9064 -8076) (1209 -2775) (2417 -2077) (7305 -4922) (8633 -6749) (3626 -2775) (3626 -4171) (7305 -6317))
CPD-4580 4α-formyl-5α-cholesta-8,24-dien-3β-ol DISPLAY-COORDS-2D ((8881 -4061) (7819 -3105) (4805 -5386) (2143 -3290) (4403 -4554) (2174 0) (0 -1228) (1450 -394) (7522 -4503) (6715 -4331) (3572 -1640) (2889 -3733) (6163 -4944) (2857 -1228) (714 -2465) (5102 -2654) (5586 -3321) (3603 -4146) (1428 -2878) (8074 -3890) (3603 -2496) (2889 -2909) (5357 -4773) (714 -1640) (1428 -1228) (4317 -2909) (5102 -3988) (2143 -1640) (2143 -2465) (4317 -3733)) ((15028 -6872) (13231 -5254) (8130 -9113) (3626 -5567) (7451 -7706) (3679 0) (0 -2077) (2453 -667) (12728 -7619) (11363 -7329) (6044 -2775) (4888 -6317) (10429 -8366) (4835 -2077) (1209 -4171) (8633 -4490) (9453 -5620) (6096 -7015) (2417 -4869) (13662 -6582) (6096 -4224) (4888 -4922) (9064 -8076) (1209 -2775) (2417 -2077) (7305 -4922) (8633 -6749) (3626 -2775) (3626 -4171) (7305 -6317))
CPD-4702 4α-carboxy-5α-cholesta-8,24-dien-3β-ol ATOM-CHARGES (7 -1) NIL
DISPLAY-COORDS-2D ((88823 -40976) (78203 -31415) (48054 -54225) (21433 -33261) (44041 -45903) (21744 -358) (7459 0) (0 -12635) (75234 -45392) (67164 -43677) (35722 -16761) (28890 -37698) (61644 -49807) (28577 -12635) (51024 -26899) (7144 -25011) (55874 -33573) (36034 -41823) (14288 -29136) (80754 -39261) (14498 -4303) (36034 -25323) (28890 -29448) (53575 -48092) (7144 -16761) (43179 -29448) (51024 -40246) (21433 -16761) (14288 -12635) (21433 -25011) (43179 -37698)) ((150289 -69331) (132320 -53154) (81308 -91748) (36265 -56278) (74518 -77667) (36790 -606) (12620 0) (0 -21379) (127295 -76803) (113641 -73901) (60441 -28359) (48882 -63785) (104302 -84274) (48352 -21379) (86333 -45513) (12087 -42319) (94538 -56805) (60969 -70764) (24176 -49298) (136635 -66429) (24530 -7280) (60969 -42847) (48882 -49826) (90648 -81372) (12087 -28359) (73058 -49826) (86333 -68097) (36265 -28359) (24176 -21379) (36265 -42319) (73058 -63785))
CPD-8135 crinosterol DISPLAY-COORDS-2D ((-24063 -12938) (-31206 -8813) (-31206 -562) (-24063 3563) (-16918 -562) (-9773 3563) (-2629 -562) (-2629 -8813) (-9773 -12938) (-2629 -25313) (-9773 -21188) (4516 -21188) (4516 -12938) (12362 -10389) (17211 -17063) (15718 -31273) (12362 -23737) (28771 -25462) (23923 -32135) (36976 -26324) (40331 -33860) (41825 -19649) (38469 -12113) (50030 -20512) (10869 -37948) (5378 -29392) (-16918 -8813) (-16918 -17063) (-38351 3563)) ((-2.4063 -1.2938) (-3.1207 -0.8813) (-3.1207 -0.0562) (-2.4063 0.3563) (-1.6918 -0.0562) (-0.9773 0.3563) (-0.2629 -0.0562) (-0.2629 -0.8813) (-0.9773 -1.2938) (-0.2629 -2.5313) (-0.9773 -2.1188) (0.4516 -2.1188) (0.4516 -1.2938) (1.2362 -1.0389) (1.7211 -1.7063) (1.5718 -3.1274) (1.2362 -2.3737) (2.8772 -2.5462) (2.3923 -3.2136) (3.6977 -2.6324) (4.0332 -3.3861) (4.1826 -1.9649) (3.847 -1.2113) (5.0031 -2.0512) (1.0869 -3.7949) (0.5378 -2.9393) (-1.6918 -0.8813) (-1.6918 -1.7063) (-3.8352 0.3563))
LANOSTEROL lanosterol DISPLAY-COORDS-2D ((8851 -3215) (7789 -2259) (4774 -4540) (2143 0) (714 0) (2143 -2475) (4287 -1238) (4287 -3712) (0 -412) (7492 -3657) (6685 -3486) (3572 -825) (2858 -2888) (6133 -4098) (2858 -412) (714 -1650) (5556 -2475) (1429 -2062) (3572 -3300) (5071 -1807) (8044 -3044) (2858 -2062) (3572 -1650) (5327 -3927) (714 -825) (5071 -3143) (2143 -825) (1429 -412) (2143 -1650) (4287 -2062) (4287 -2888)) ((15020 -5456) (13218 -3834) (8102 -7704) (3637 0) (1212 0) (3637 -4200) (7275 -2100) (7275 -6300) (0 -700) (12714 -6206) (11345 -5915) (6062 -1400) (4850 -4900) (10408 -6955) (4850 -700) (1212 -2800) (9429 -4200) (2425 -3500) (6062 -5600) (8606 -3067) (13651 -5166) (4850 -3500) (6062 -2800) (9039 -6664) (1212 -1400) (8606 -5333) (3637 -1400) (2425 -700) (3637 -2800) (7275 -3500) (7275 -4900))
ZYMOSTEROL zymosterol DISPLAY-COORDS-2D ((7821 -1878) (8883 -2834) (4806 -4159) (2143 -2062) (4404 -3326) (0 0) (7524 -3276) (6717 -3104) (3572 -412) (2889 -2506) (6165 -3717) (2858 0) (714 -1238) (5102 -1427) (5588 -2094) (3603 -2919) (1429 -1650) (1429 0) (8076 -2662) (3603 -1269) (2889 -1681) (714 -412) (5358 -3546) (2143 -412) (4318 -1681) (5102 -2761) (2143 -1238) (4318 -2506)) ((13233 -3178) (15030 -4795) (8131 -7037) (3627 -3490) (7452 -5629) (0 0) (12730 -5543) (11365 -5252) (6044 -698) (4888 -4241) (10431 -6290) (4836 0) (1209 -2094) (8634 -2414) (9454 -3543) (6097 -4939) (2418 -2792) (2418 0) (13664 -4505) (6097 -2147) (4888 -2845) (1209 -698) (9065 -6000) (3627 -698) (7306 -2845) (8634 -4672) (3627 -2094) (7306 -4241))
STRUCTURE-BONDS ((26 28 1) (25 28 1) (24 27 1) (23 26 1) (21 27 1) (20 25 1) (20 21 2) (18 24 1) (18 22 1) (17 27 1) (16 28 1) (15 26 1) (14 25 1) (14 15 1) (13 22 1) (13 17 1) (12 24 1) (11 23 1) (10 21 1) (10 16 1) (9 20 1) (9 12 1) (8 11 1) (7 19 2) (7 8 1) (22 6 1 :UP) (28 5 1 :UP) (27 4 1 :UP) (23 3 1 :DOWN) (2 19 1) (1 19 1)) ((26 28 1) (25 28 1) (24 27 1) (23 26 1) (21 27 1) (20 25 1) (20 21 2) (18 24 1) (18 22 1) (17 27 1) (16 28 1) (15 26 1) (14 25 1) (14 15 1) (13 22 1) (13 17 1) (12 24 1) (11 23 1) (10 21 1) (10 16 1) (9 20 1) (9 12 1) (8 11 1) (7 19 2) (7 8 1) (22 6 1 :UP) (28 5 1 :UP) (27 4 1 :UP) (3 23 1) (2 19 1) (1 19 1))
OXOPENTENOATE 2-oxopentenoate ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((752 -752) (-6392 -4877) (-13537 -752) (-20682 -4877) (7897 -4877) (15042 -752) (7897 -13127) (752 7498)) ((-52632 -2477) (9907 -39938) (-100000 -39319) (21672 99690) (9907 -100000) (-95356 39628) (73375 69350) (73375 -2477))
STRUCTURE-BONDS ((1 2 1) (2 3 1) (3 4 2) (1 5 1) (5 6 1) (5 7 2) (1 8 2)) ((8 7 1) (7 4 2) (3 1 2) (2 5 2) (2 8 1) (2 1 1) (1 6 1))
STRUCTURE-ATOMS (C C C C C O O O) (C C O C O O C C)
ASCORBATE L-ascorbate ATOM-CHARGES ((6 -1) (5 -1)) NIL
DISPLAY-COORDS-2D ((-70020 -60330) (1800 -19730) (-21540 64180) (-117670 64070) (-141080 -18430) (-158900 135510) (36800 122520) (81490 -41090) (-212530 -59680) (-283980 -18430) (-355430 -59680) (-212530 -142180)) ((-70020 -60330) (1800 -19730) (-21540 64180) (-117670 64070) (-141090 -18430) (-223590 -18430) (-244940 -98120) (-316390 -139370) (-264840 53020) (-158920 135510) (36800 122520) (81490 -41090) (-181010 -89520))
STRUCTURE-BONDS ((4 6 1) (3 7 1) (2 8 2) (4 5 1) (3 4 2) (2 3 1) (1 5 1) (1 2 1) (5 9 1) (9 10 1) (10 11 1) (9 12 1 :DOWN)) ((7 8 1) (6 7 1) (6 9 1 :UP) (13 5 1 :DOWN) (5 6 1) (4 10 2) (3 11 1) (2 12 1) (4 5 1) (3 4 1) (2 3 2) (1 5 1) (1 2 1))
STRUCTURE-ATOMS (O C C C C O O O C C O O) (O C C C C C C O O O O O H)
BIOTIN biotin ATOM-CHARGES (3 -1) NIL
DISPLAY-COORDS-2D ((5481 0) (1238 -4107) (6192 -1239) (4050 -821) (3334 -1232) (4763 -1236) (2621 -817) (570 -1228) (570 -2797) (1905 -2797) (1238 -743) (5479 -825) (1238 -3282) (1905 -1228) (825 -2013) (1650 -2013)) ((0 -3415) (4200 -3415) (9300 0) (2100 -6969) (10507 -2103) (6872 -1393) (5658 -2090) (8082 -2097) (4447 -1387) (967 -2084) (967 -4746) (3233 -4746) (2100 -1261) (9297 -1400) (2100 -5569) (3233 -2084) (1400 -3415) (2800 -3415))
STRUCTURE-BONDS ((15 16 1) (14 16 1) (11 14 1) (16 10 1 :DOWN) (10 13 1) (15 9 1 :DOWN) (9 13 1) (8 15 1) (8 11 1) (14 7 1 :DOWN) (6 12 1) (5 7 1) (4 6 1) (4 5 1) (3 12 1) (2 13 2) (1 12 2)) ((17 18 1) (16 18 1) (13 16 1) (12 18 1) (12 15 1) (11 17 1) (11 15 1) (10 17 1) (10 13 1) (16 9 1 :DOWN) (8 14 1) (7 9 1) (6 8 1) (6 7 1) (5 14 1) (4 15 2) (3 14 2) (18 2 1 :UP) (17 1 1 :UP))
STRUCTURE-ATOMS (O O O C C C C C N N S C C C C C) (H H O O O C C C C C N N S C C C C C)
NIACINAMIDE nicotinamide AROMATIC-RINGS NIL (5 9 3 6 7 4)
DISPLAY-COORDS-2D ((1437700 -206700) (715300 1024200) (-1442400 -1028900) (-2400 -192500) (-2400 -1038400) (-1442400 -192500) (-715300 197200) (715300 197200) (-729500 -1442400)) ((996710 -143330) (495880 710050) (-1000000 -713340) (-1650 -133440) (-1650 -719930) (-1000000 -133440) (-495880 136740) (495880 136740) (-505770 -1000000))
STRUCTURE-BONDS ((9 5 2) (4 7 2) (7 6 1) (5 4 1) (4 8 1) (6 3 2) (3 9 1) (2 8 1) (1 8 2)) ((9 5 :AROMATIC) (4 7 :AROMATIC) (7 6 :AROMATIC) (5 4 :AROMATIC) (4 8 1) (6 3 :AROMATIC) (3 9 :AROMATIC) (2 8 1) (1 8 2))
NIACINE nicotinate ATOM-CHARGES (9 -1) NIL
DISPLAY-COORDS-2D ((-144240 -103630) (-144240 -21000) (71420 21700) (-2100 -102230) (-72820 -144240) (-2100 -20300) (-73520 21000) (143540 -18900) (71420 104210)) ((-144230 -103620) (-144230 -21000) (71410 21700) (-2100 -102220) (-72810 -144230) (-2100 -20300) (-73510 21000) (143530 -18900) (71410 104200))
RIBOFLAVIN riboflavin AROMATIC-RINGS NIL (14 9 2 23 10 27)
ATOM-CHARGES (6 -1) NIL
DISPLAY-COORDS-2D ((2760 204580) (-225310 -170020) (84320 276460) (2760 64970) (-77410 134080) (221170 -170020) (2760 134080) (291660 -48380) (-147910 -212870) (-147910 -44230) (2760 276460) (221170 -87080) (146520 -293050) (-77410 -170020) (52530 8290) (146520 -44230) (-293050 -42850) (146520 -212870) (-291660 -215640) (76020 -170020) (-77410 204580) (-77410 64970) (-225310 -87080) (0 -212870) (0 -44230) (76020 -87080) (-77410 -87080)) ((943 69811) (-76887 -58019) (28774 94340) (943 22170) (-26415 45755) (75472 -58019) (943 45755) (99528 -16509) (-50472 -72642) (-50472 -15094) (943 94340) (75472 -29717) (50000 -100000) (-26415 -58019) (17925 2830) (50000 -15094) (-100000 -14623) (50000 -72642) (-99528 -73585) (25943 -58019) (-26415 69811) (-26415 22170) (-76887 -29717) (0 -72642) (0 -15094) (25943 -29717) (-26415 -29717))
STRUCTURE-BONDS ((27 10 2) (26 16 2) (26 25 1) (25 15 1) (25 27 1) (24 20 2) (23 2 2) (22 4 1) (21 1 1) (20 26 1) (19 2 1) (18 20 1) (18 6 1) (17 23 1) (15 4 1) (14 27 1) (14 24 1) (13 18 2) (12 16 1) (11 3 1) (10 23 1) (9 14 2) (8 12 2) (7 1 1) (6 12 1) (5 7 1) (4 7 1) (2 9 1) (1 11 1)) ((27 10 :AROMATIC) (26 16 2) (26 25 :AROMATIC) (25 15 1) (25 27 :AROMATIC) (24 20 2) (23 2 :AROMATIC) (22 4 1) (21 1 1) (20 26 :AROMATIC) (19 2 1) (18 20 1) (18 6 1) (17 23 1) (15 4 1) (14 27 :AROMATIC) (14 24 :AROMATIC) (13 18 2) (12 16 1) (11 3 1) (10 23 :AROMATIC) (9 14 :AROMATIC) (8 12 2) (7 1 1) (6 12 1) (5 7 1) (4 7 1) (2 9 :AROMATIC) (1 11 1))
THIAMINE thiamin AROMATIC-RINGS NIL ((6 11 13 10 9) (2 3 14 8 17 4))
DISPLAY-COORDS-2D ((34238 -15403) (-19915 -15894) (-12853 -20015) (-26979 -20015) (-34338 -16285) (1374 -20015) (-5594 -32377) (-19915 -32377) (1374 -28256) (13538 -28256) (7359 -16581) (20406 -15894) (13538 -20701) (-12853 -28256) (-6476 -14912) (28057 -20897) (-26979 -28256) (19524 -34338)) ((9971 -4486) (-5800 -4629) (-3743 -5829) (-7857 -5829) (-10000 -4743) (400 -5829) (-1629 -9429) (-5800 -9429) (400 -8229) (3943 -8229) (2143 -4829) (5943 -4629) (3943 -6029) (-3743 -8229) (-1886 -4343) (8171 -6086) (-7857 -8229) (5686 -10000))
STRUCTURE-BONDS ((18 10 1) (17 4 1) (16 12 1) (15 3 1) (14 8 1) (14 7 1) (13 11 1) (12 13 1) (11 6 1) (10 13 2) (9 10 1) (8 17 2) (7 9 1) (6 9 2) (5 4 1) (4 2 2) (3 14 2) (2 3 1) (1 16 1)) ((18 10 1) (17 4 :AROMATIC) (16 12 1) (15 3 1) (14 8 :AROMATIC) (14 7 1) (13 11 :AROMATIC) (12 13 1) (11 6 :AROMATIC) (10 13 :AROMATIC) (9 10 :AROMATIC) (8 17 :AROMATIC) (7 9 1) (6 9 :AROMATIC) (5 4 1) (4 2 :AROMATIC) (3 14 :AROMATIC) (2 3 :AROMATIC) (1 16 1))
PYRIDOXAL pyridoxal AROMATIC-RINGS NIL (5 7 3 9 6 1)
DISPLAY-COORDS-2D ((-10998 -2604) (-3830 -14676) (3217 5668) (3585 -18414) (-3830 -6587) (-10998 5668) (3217 -2604) (18353 -7445) (-3830 9774) (-17740 -7384) (-18414 9284) (10080 -7445)) ((-5973 -1414) (-2080 -7970) (1747 3078) (1947 -10000) (-2080 -3577) (-5973 3078) (1747 -1414) (9967 -4043) (-2080 5308) (-9634 -4010) (-10000 5042) (5474 -4043))
STRUCTURE-BONDS ((12 8 1) (11 6 1) (10 1 1) (9 3 1) (7 12 1) (6 9 2) (7 5 1) (4 2 2) (3 7 2) (2 5 1) (5 1 2) (1 6 1)) ((12 8 1) (11 6 1) (10 1 1) (9 3 :AROMATIC) (7 12 1) (6 9 :AROMATIC) (7 5 :AROMATIC) (4 2 2) (3 7 :AROMATIC) (2 5 1) (5 1 :AROMATIC) (1 6 :AROMATIC))
PYRIDOXAL_PHOSPHATE pyridoxal 5'-phosphate AROMATIC-RINGS NIL (6 5 11 7 14 1)
ATOM-CHARGES ((12 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-5153 -2511) (18632 -7709) (26735 -15813) (18632 -15813) (-19512 -2511) (-12288 1631) (-12288 -14930) (1805 -15813) (-4978 -26824) (10791 -15813) (-19512 -10880) (18632 -23916) (-12288 -23125) (-5153 -10880) (-26824 925) (-26118 -15547)) ((-1921 -936) (6946 -2874) (9967 -5895) (6946 -5895) (-7274 -936) (-4581 608) (-4581 -5566) (673 -5895) (-1856 -10000) (4023 -5895) (-7274 -4056) (6946 -8916) (-4581 -8621) (-1921 -4056) (-10000 345) (-9737 -5796))
STRUCTURE-BONDS ((16 11 1) (15 5 1) (14 8 1) (13 7 1) (12 4 1) (11 5 2) (7 11 1) (10 4 1) (9 13 2) (8 10 1) (14 7 2) (6 1 2) (5 6 1) (3 4 1) (2 4 2) (1 14 1)) ((16 11 1) (15 5 1) (14 8 1) (13 7 1) (12 4 1) (11 5 :AROMATIC) (7 11 :AROMATIC) (10 4 1) (9 13 2) (8 10 1) (14 7 :AROMATIC) (6 1 :AROMATIC) (5 6 :AROMATIC) (3 4 1) (2 4 2) (1 14 :AROMATIC))
PYRIDOXAMINE pyridoxamine AROMATIC-RINGS NIL (12 2 4 8 10 11)
ATOM-CHARGES (3 1) NIL
DISPLAY-COORDS-2D ((-3710 -103920) (-2970 144750) (67550 -145490) (69030 102440) (-145490 -103920) (140300 -22270) (-145490 -21530) (69030 19300) (140300 144010) (-2970 -21530) (-74230 19300) (-74230 102440)) ((-2551 -71429) (-2041 99490) (46429 -100000) (47449 70408) (-100000 -71429) (96429 -15306) (-100000 -14796) (47449 13265) (96429 98980) (-2041 -14796) (-51020 13265) (-51020 70408))
STRUCTURE-BONDS ((12 11 2) (11 10 1) (11 7 1) (10 8 2) (10 1 1) (8 4 1) (8 6 1) (7 5 1) (4 2 2) (4 9 1) (2 12 1) (1 3 1)) ((12 11 :AROMATIC) (11 10 :AROMATIC) (11 7 1) (10 8 :AROMATIC) (10 1 1) (8 4 :AROMATIC) (8 6 1) (7 5 1) (4 2 :AROMATIC) (4 9 1) (2 12 :AROMATIC) (1 3 1))
PYRIDOXAMINE-5P pyridoxamine 5'-phosphate AROMATIC-RINGS NIL (12 10 9 1 2 13)
ATOM-CHARGES ((8 1) (7 -1) (3 -1)) NIL
DISPLAY-COORDS-2D ((-12289 -14980) (-5201 -10943) (26819 -15876) (-12289 -23230) (1795 -15876) (18655 -15876) (18655 -23948) (-5024 -26908) (-19554 -10943) (-19554 -2511) (10852 -15876) (-12289 1614) (-5201 -2511) (-26190 -15607) (-26908 896) (18655 -7715)) ((-4567 -5567) (-1933 -4067) (9967 -5900) (-4567 -8633) (667 -5900) (6933 -5900) (6933 -8900) (-1867 -10000) (-7267 -4067) (-7267 -933) (4033 -5900) (-4567 600) (-1933 -933) (-9733 -5800) (-10000 333) (6933 -2867))
STRUCTURE-BONDS ((16 6 2) (15 10 1) (14 9 1) (13 2 1) (12 13 2) (11 6 1) (10 12 1) (9 10 2) (8 4 1) (7 6 1) (5 11 1) (4 1 1) (3 6 1) (2 1 2) (2 5 1) (1 9 1)) ((16 6 2) (15 10 1) (14 9 1) (13 2 :AROMATIC) (12 13 :AROMATIC) (11 6 1) (10 12 :AROMATIC) (9 10 :AROMATIC) (8 4 1) (7 6 1) (5 11 1) (4 1 1) (3 6 1) (2 1 :AROMATIC) (2 5 1) (1 9 :AROMATIC))
PYRIDOXINE pyridoxine AROMATIC-RINGS NIL (5 7 3 9 6 1)
DISPLAY-COORDS-2D ((-10998 -2604) (-3830 -14676) (3217 5668) (3585 -18414) (-3830 -6587) (-10998 5668) (3217 -2604) (18353 -7445) (-3830 9774) (-17740 -7384) (-18414 9284) (10080 -7445)) ((-5973 -1414) (-2080 -7970) (1747 3078) (1947 -10000) (-2080 -3577) (-5973 3078) (1747 -1414) (9967 -4043) (-2080 5308) (-9634 -4010) (-10000 5042) (5474 -4043))
STRUCTURE-BONDS ((12 8 1) (11 6 1) (10 1 1) (9 3 1) (7 12 1) (6 9 2) (7 5 1) (4 2 1) (3 7 2) (2 5 1) (5 1 2) (1 6 1)) ((12 8 1) (11 6 1) (10 1 1) (9 3 :AROMATIC) (7 12 1) (6 9 :AROMATIC) (7 5 :AROMATIC) (4 2 1) (3 7 :AROMATIC) (2 5 1) (5 1 :AROMATIC) (1 6 :AROMATIC))
PYRIDOXINE-5P pyridoxine-5'-phosphate AROMATIC-RINGS NIL (10 9 14 11 3 5)
ATOM-CHARGES ((7 -1) (2 -1)) NIL
DISPLAY-COORDS-2D ((10884 -15868) (18714 -24006) (-5189 -10884) (-26243 -15663) (-5189 -2542) (18714 -7730) (26852 -15868) (18714 -15868) (-19631 -2542) (-12307 1628) (-12307 -15054) (1830 -15868) (-4984 -26954) (-19631 -10884) (-12307 -23191) (-26954 916)) ((4038 -5887) (6943 -8906) (-1925 -4038) (-9736 -5811) (-1925 -943) (6943 -2868) (9962 -5887) (6943 -5887) (-7283 -943) (-4566 604) (-4566 -5585) (679 -5887) (-1849 -10000) (-7283 -4038) (-4566 -8604) (-10000 340))
STRUCTURE-BONDS ((16 9 1) (15 11 1) (14 9 1) (13 15 1) (12 1 1) (11 14 2) (10 5 1) (9 10 2) (7 8 1) (6 8 2) (5 3 2) (4 14 1) (3 11 1) (3 12 1) (2 8 1) (1 8 1)) ((16 9 1) (15 11 1) (14 9 :AROMATIC) (13 15 1) (12 1 1) (11 14 :AROMATIC) (10 5 :AROMATIC) (9 10 :AROMATIC) (7 8 1) (6 8 2) (5 3 :AROMATIC) (4 14 1) (3 11 :AROMATIC) (3 12 1) (2 8 1) (1 8 1))
2 Compounds have differences in slot OVERVIEW-NODE-SHAPE between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
UDP-GLUCURONATE UDP-D-glucuronate ELLIPSE-HORIZ NIL
UDP-GALACTOSE UDP-D-galactose ELLIPSE-HORIZ NIL
5 Compounds have differences in slot CITATIONS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
OXOPENTENOATE 2-oxopentenoate 10382261 NIL
CPD-7670 dimethylsulfide CHARLSON87 NIL
CPD-734 (-)-jasmonate NIL 8074303
CPD-558 pimeloyl-CoA SANYAL94 NIL
CPD-1086 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate ("11889103" "18245297") NIL
1 Compounds have differences in slot SYSTEMATIC-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
5-OXOPROLINE 5-oxoproline L-pyroglutamic acid NIL
118 Compounds have differences in slot COMMON-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
44-DIMETHYL-824-CHOLESTADIENOL 4,4-dimethylzymosterol 4,4-dimethylzymosterol 4,4-dimethyl-5α-cholesta-8,24-dien-3-β-ol
4-METHYL-824-CHOLESTADIENOL 4-α-methylzymosterol 4-α-methylzymosterol 4-α-methyl zymosterol
CPD-4578 3-keto-4-methylzymosterol 3-keto-4-methylzymosterol 4α-methyl-5α-cholesta-8,24-dien-3-one
PHYTYL-PYROPHOSPHATE phytyl diphosphate phytyl diphosphate phytyl-PP
CPD-7417 cis-coumarinic acid-β-D-glucoside cis-coumarinic acid-β-D-glucoside coumarinic acid-β-D-glucoside
CPD-8098 cis-caffeate cis-caffeate cis-caffeate
1-O-SINAPOYL-BETA-D-GLUCOSE 1-O-sinapoyl-β-D-glucose 1-O-sinapoyl-β-D-glucose 1-O-sinapoyl-β-D-glucose
CPD-1961 catechin catechin 2,3-trans-catechin
CPD-474 trans dihydroquercetin trans dihydroquercetin dihydroquercetin
CPD-7014 chlorophyllide b chlorophyllide b chlorophyllide b
CPD-7063 red chlorophyll catabolite red chlorophyll catabolite RCC
CHLOROPHYLLIDE-A chlorophyllide a chlorophyllide a chlorophyllide a
CHLOROPHYLL-A chlorophyll a chlorophyll a chlorophyll a
SOLANESYL-PYROPHOSPHATE all-trans-nonaprenyl diphosphate all-trans-nonaprenyl diphosphate solanyl pyrophosphate
GERANYLGERANYL-PP all-trans-geranyl-geranyl diphosphate all-trans-geranyl-geranyl diphosphate all-trans-geranyl-geranyl-pp
SUPER-OXIDE superoxide superoxide O2-
NITRATE nitrate nitrate NO3-
HCO3 bicarbonate bicarbonate HCO3-
CPD1F-140 gibberellin A20 gibberellin A20 GA20
CPD1F-139 gibberellin A1 gibberellin A1 GA1
CPD1F-137 gibberellin A4 gibberellin A4 GA4
CPD-204 gibberellin A8 gibberellin A8 GA8
CARBOXYL-GROUP a carboxyl group a carboxyl group carboxyl-group
undecaprenyl all-trans-undecaprenyl group all-trans-undecaprenyl group undecaprenyl group
GLYCERATE D-glycerate D-glycerate glycerate
G3P 3-phospho-D-glycerate 3-phospho-D-glycerate 3-phosphoglycerate
2-PG 2-phospho-D-glycerate 2-phospho-D-glycerate 2-phosphoglycerate
CPD-650 (R)-3-hydroxybutanoyl-CoA (R)-3-hydroxybutanoyl-CoA 3-hydroxybutyryl-CoA
PALMITYL-COA palmitoyl-CoA palmitoyl-CoA palmitoyl CoA
3-HYDROXY-3-METHYL-GLUTARYL-COA (S)-3-hydroxy-3-methylglutaryl-CoA (S)-3-hydroxy-3-methylglutaryl-CoA 3-hydroxy-3-methyl-glutaryl-CoA
CPD-5725 tetrahydrofolate-L-glutamate tetrahydrofolate-L-glutamate THF-L-glutamate
10-FORMYL-THF 10-formyl-tetrahydrofolate 10-formyl-tetrahydrofolate N10-formyl-THF
5-METHYL-THF 5-methyl-tetrahydrofolate 5-methyl-tetrahydrofolate 5-methyl-THF
5-FORMYL-THF 5-formyl-tetrahydrofolate 5-formyl-tetrahydrofolate N5-formyl-THF
AICAR aminoimidazole carboxamide ribonucleotide aminoimidazole carboxamide ribonucleotide AICAR
CPD-440 N-feruloyltyramine N-feruloyltyramine feruloyltyramine
UMP uridine-5'-phosphate uridine-5'-phosphate UMP
GMP guanosine-5'-phosphate guanosine-5'-phosphate GMP
UDP uridine-5'-diphosphate uridine-5'-diphosphate UDP
DGDP 2'-deoxyguanosine-5'-diphosphate 2'-deoxyguanosine-5'-diphosphate dGDP
DADP 2'-deoxyadenosine-5'-diphosphate 2'-deoxyadenosine-5'-diphosphate dADP
GUANOSINE-5DP-3DP ppGpp ppGpp guanosine 5'-diphosphate,3'-diphosphate
CPD-2281 6G,6-kestotetraose 6G,6-kestotetraose 6G,6-kestotetraose
6G-KESTOTETRAOSE 6G-kestotriose 6G-kestotriose 6G-kestotriose
D-XYLULOSE D-xylulose D-xylulose xylulose
MANNOSE D-mannose D-mannose mannose
RIBOSE-1P α-D-ribose-1-phosphate α-D-ribose-1-phosphate ribose-1-phosphate
ALPHA-GLC-6-P α-D-glucose 6-phosphate α-D-glucose 6-phosphate α-D-glucose-6-phosphate
FRUCTOSE-6P D-fructose-6-phosphate D-fructose-6-phosphate fructose-6-phosphate
MANNOSE-1P α-D-mannose 1-phosphate α-D-mannose 1-phosphate D-mannose-1-phosphate
GDP-MANNOSE GDP-α-D-mannose GDP-α-D-mannose GDP-D-mannose
GDP-D-GLUCOSE GDP-α-D-glucose GDP-α-D-glucose GDP-D-glucose
UDP-GALACTOSE UDP-D-galactose UDP-D-galactose UDP-galactose
3-P-SERINE 3-phospho-L-serine 3-phospho-L-serine 3-phospho-serine
HOMO-SER L-homoserine L-homoserine homoserine
MAL (S)-malate (S)-malate malate
OCTADEC-9-ENE-118-DIOIC-ACID octadecenedioate octadecenedioate octadec-9-ene-1,18-dioic-acid
THREO-DS-ISO-CITRATE D-threo-isocitrate D-threo-isocitrate D-isocitrate
L-LACTATE L-lactate L-lactate lactate
18-OXOOLEATE 18-oxo-oleate 18-oxo-oleate 18-oxooleate
LINOLENIC_ACID α-linolenate α-linolenate linolenate
CPD-730 OPC-8:0 OPC-8:0 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate
13-HYDROPEROXYOCTADECA-911-DIENOATE 13(S)-hydroperoxyoctadeca-9,11-dienoate 13(S)-hydroperoxyoctadeca-9,11-dienoate 13-HPOD
QUINATE L-quinate L-quinate quinate
PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate 4-carboxyaminoimidazole ribonucleotide
PANTOTHENATE (R)-pantothenate (R)-pantothenate pantothenate
PANTETHEINE-P 4'-phosphopantetheine 4'-phosphopantetheine pantetheine 4'-phosphate
P-HYDROXY-PHENYLPYRUVATE 4-hydroxyphenylpyruvate 4-hydroxyphenylpyruvate p-hydroxyphenylpyruvate
NICOTINATE_NUCLEOTIDE nicotinate mononucleotide nicotinate mononucleotide nicotinate nucleotide
L-CYSTATHIONINE L-cystathionine L-cystathionine cystathionine
L-CITRULLINE L-citrulline L-citrulline citrulline
IMINOASPARTATE α-iminosuccinate α-iminosuccinate iminoaspartate
HYDROGEN-PEROXIDE hydrogen peroxide hydrogen peroxide H2O2
GLYCERALD D-glyceraldehyde D-glyceraldehyde glyceraldehyde
GLUCURONATE D-glucuronate D-glucuronate glucuronate
DIHYDROXY-BUTANONE-P L-3,4-dihydroxybutan-2-one-4-phosphate L-3,4-dihydroxybutan-2-one-4-phosphate 3,4-dihydroxy-2-butanone-4-P
DIHYDROXY-ACETONE-PHOSPHATE dihydroxyacetone phosphate dihydroxyacetone phosphate dihydroxy-acetone-phosphate
DIHYDROPTERIN-CH2OH-PP 6-hydroxymethyl-dihydropterin diphosphate 6-hydroxymethyl-dihydropterin diphosphate 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate
DIHYDRONEOPTERIN-P3 7,8-dihydroneopterin triphosphate 7,8-dihydroneopterin triphosphate 7,8-dihydroneopterin 3'-triphosphate
DIHYDRO-NEO-PTERIN 7,8-dihydro-D-neopterin 7,8-dihydro-D-neopterin dihydro-neo-pterin
DIAMINONONANOATE 7,8-diaminopelargonate 7,8-diaminopelargonate 7,8-diaminononanoate
DI-H-OROTATE (S)-dihydroorotate (S)-dihydroorotate dihydroorotate
DEAMIDO-NAD nicotinate adenine dinucleotide nicotinate adenine dinucleotide deamido-NAD
CPD-9451 2-isopropylmaleate 2-isopropylmaleate isopropylmaleate
CPD-85 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one 1,2-dihydroxy-3-keto-5-methylthiopentene
CPD-7158 3-demethylubiquinol-9 3-demethylubiquinol-9 3-demethylubiquinol-9
CPD-7100 (2S)-2-isopropyl-3-oxosuccinate (2S)-2-isopropyl-3-oxosuccinate 2-isopropyl-3-oxosuccinate
CPD-7064 primary fluorescent chlorophyll catabolite primary fluorescent chlorophyll catabolite pFCC
CPD-641 mevalonate-diphosphate mevalonate-diphosphate mevalonate-5-PP
CPD-6082 3-aminopropanal 3-aminopropanal 3-aminopropionaldehyde
CPD-560 S-methyl-5-thio-D-ribose S-methyl-5-thio-D-ribose 5-methylthioribose
CPD-558 pimeloyl-CoA pimeloyl-CoA 6-carboxyhexanoyl-CoA
CPD-5170 (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol
CPD-499 mevalonate-5-phosphate mevalonate-5-phosphate mevalonate-5P
CPD-468 2-aminoadipate 2-aminoadipate α-aminoadipate
CPD-459 trans-β-D-Glucosyl-2-hydroxycinnamate trans-β-D-Glucosyl-2-hydroxycinnamate trans-β-D-Glucosyl-2-hydroxycinnamate
CPD-4211 dimethylallyl diphosphate dimethylallyl diphosphate dimethylallyl-diphosphate
CPD-4205 N6-(dimethylallyl)adenosine 5'-phosphate N6-(dimethylallyl)adenosine 5'-phosphate isopentenyladenosine-5'-monophosphate
CPD-1091 S-ureidoglycolate S-ureidoglycolate (S)-ureidoglycolate
CPD-1086 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate 5-amino-6-(5'-phosphoribitylamino)uracil
CONIFERYL-ALDEHYDE coniferaldehyde coniferaldehyde coniferyl aldehyde
CIS-ACONITATE cis-aconitate cis-aconitate cis-aconitate
CARBON-MONOXIDE carbon monoxide carbon monoxide CO
CANAVANINE L-canavanine L-canavanine canavanine
CAFFEOYLQUINATE trans-5-O-caffeoyl-D-quinate trans-5-O-caffeoyl-D-quinate caffeoylquinate
AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE 6-hydroxymethyl-7,8-dihydropterin 6-hydroxymethyl-7,8-dihydropterin 6-hydroxymethyl-dihydropterin
8-AMINO-7-OXONONANOATE 7-keto-8-aminopelargonate 7-keto-8-aminopelargonate 8-amino-7-oxononanoate
5-HYDROXY-FERULIC-ACID 5-hydroxyferulate 5-hydroxyferulate 5-hydroxy-ferulic-acid
4-COUMAROYLQUINATE trans-5-O-(4-coumaroyl)-D-quinate trans-5-O-(4-coumaroyl)-D-quinate 4-coumaroylquinate
3-HYDROXY-PROPIONATE 3-hydroxypropionate 3-hydroxypropionate 3-hydroxy-propionate
3-CARBOXY-3-HYDROXY-ISOCAPROATE (2S)-2-isopropylmalate (2S)-2-isopropylmalate 2-isopropylmalate
3-5-ADP adenosine 3',5'-bisphosphate adenosine 3',5'-bisphosphate adenosine-3',5'-bisphosphate
2K-ADIPATE 2-oxoadipate 2-oxoadipate α-ketoadipate
2K-4CH3-PENTANOATE 4-methyl-2-oxopentanoate 4-methyl-2-oxopentanoate 2-ketoisocaproate
2-KETOGLUTARATE 2-oxoglutarate 2-oxoglutarate 2-ketoglutarate
2-KETO-ISOVALERATE 2-oxoisovalerate 2-oxoisovalerate 2-keto-isovalerate
2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE (2R,3S)-3-isopropylmalate (2R,3S)-3-isopropylmalate 3-isopropylmalate
12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE 1,2-di-O-sinapoyl-β-D-glucose 1,2-di-O-sinapoyl-β-D-glucose 1,2-bis-O-sinapoyl-β-D-glucoside
4 Compounds have differences in slot N-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
Chitosan chitosan [β-(1-4)-D-glucosamine]n-[N-acetyl-D-glucosemaine]m NIL
PROTEIN-N-UBIQUITYL-LYSINE a protein-N-ubiquityl-lysine protein N-ubiquityl(n)lysine NIL
CPD-1790 a maltodextrin maltodextrin(n) NIL
14-BETA-D-XYLANS a (1->4)-β-D-xylan [(1->4)-β-D-xylan](n) 1,4-β-D-xylann
5 Compounds have differences in slot N+1-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
Chitosan chitosan [β-(1-4)-D-glucosamine](n+1)-[N-acetyl-D-glucosemaine]m NIL
PROTEIN-N-UBIQUITYL-LYSINE a protein-N-ubiquityl-lysine protein N-ubiquityl(n+1)lysine NIL
CPD-1790 a maltodextrin maltodextrin(n-1) NIL
14-BETA-D-XYLANS a (1->4)-β-D-xylan [(1->4)-β-D-xylan](n+1) 1,4-β-D-xylan(n+1)
1-4-alpha-D-galacturonosyl a homogalacturonan (1,4-α-D-galacturonosyl)(n+m) (1,4-α-D-galacturonosyl)(n+1)
5 Compounds have differences in slot N-1-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
Chitosan chitosan [β-(1-4)-D-glucosamine](n-1)-[N-acetyl-D-glucosemaine]m NIL
PROTEIN-N-UBIQUITYL-LYSINE a protein-N-ubiquityl-lysine protein N-ubiquityl(n-1)lysine NIL
CPD-1790 a maltodextrin maltodextrin(n+m-1) NIL
14-BETA-D-XYLANS a (1->4)-β-D-xylan [(1->4)-β-D-xylan](n-1) 1,4-β-D-xylan(n-1)
1-4-alpha-D-galacturonosyl a homogalacturonan (1,4-α-D-galacturonosyl)(m) NIL
5 Compounds have differences in slot GIBBS-0 between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
D-MYO-INOSITOL-1-MONOPHOSPHATE D-myo-inositol (1)-monophosphate NIL -226.3d0
MANDELONITRILE mandelonitrile NIL 22.0d0
DELTA3-ISOPENTENYL-PP isopentenyl diphosphate NIL -23.6d0
D-GALACTURONATE D-galacturonate NIL -258.9d0
CAFFEATE caffeate -107.3d0 NIL
302 Compounds have differences in slot SYNONYMS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PYRIDOXINE-5P pyridoxine-5'-phosphate ("pyridoxol-5'-phosphate" "pyridoxine-5-phosphate" "pyridoxine-phosphate" "pyridoxine-5P" "pyridoxine-P") ("pyridoxine-phosphate" "pyridoxine-5P" "pyridoxine-P")
THIAMINE thiamin ("thiamine" "vitamin B1") ("thiamin" "thiamine" "vitamin B1")
RIBOFLAVIN riboflavin vitamin B2 vitamin B2
OXOPENTENOATE 2-oxopentenoate ("2-oxo-4-pentenoate" "2-oxopent-4-enoate" "2-keto-4-pentenoate" "oxopent-4-enoate" "2-keto-4-pentenoic acid" "2-ketopent-4-enoic acid") ("2-oxopent-4-enoate" "2-keto-4-pentenoate" "oxopent-4-enoate" "2-keto-4-pentenoic acid" "2-ketopent-4-enoic acid")
5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL 5α-cholesta-7,24-dien-3β-ol ("5α-cholesta-7,24-dien-3-β-ol") ("5α-cholesta-7,24-dien-3β-ol" "5α-cholesta-7,24-dien-3-β-ol" "(24R)-cholest-5-ene 3-β,7-α,24-triol")
44-DIMETHYL-824-CHOLESTADIENOL 4,4-dimethylzymosterol ("4,4-dimethyl-8,24-cholestadienol" "4,4-dimethyl-5α-cholesta-8,24-dien-3β-ol" "14-demethyllanosterol" "17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-2,3,4,5,6,7, 10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-3-ol" "4,4-dimethyl-5α-cholesta-8,24-dien-3-β-ol") ("4,4-dimethyl-5α-cholesta-8,24-dien-3-β-ol" "4,4-dimethyl-8,24-cholestadienol" "4,4-dimethylzymosterol" "14-demethyllanosterol" "17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-2,3,4,5,6,7, 10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-3-ol" "4,4-dimethyl-5α-cholesta-8,24-dien-3β-ol")
CPD-4187 7-dehydro-cholesterol ("cholesta-5,7-dien-3 β-ol" "cholesta-5,7-dienol" "7-dehydrocholesterol" "cholesta-5,7-dien-3β-ol" "provitamin D3") ("7-dehydro-cholesterol" "cholesta-5,7-dien-3 β-ol" "cholesta-5,7-dienol" "7-dehydrocholesterol" "cholesta-5,7-dien-3β-ol")
CPD-4186 lathosterol ("5α-cholest-7-en-3β-ol" "α-cholest-7-en-3β-ol" "cholesta-7-enol" "Δ7-cholesten-3-β-ol" "γ-cholesterol") ("5α-Cholest-8-en-3β-ol" "lathosterol" "5α-cholest-7-en-3β-ol" "α-cholest-7-en-3β-ol" "cholesta-7-enol" "Δ7-cholesten-3-β-ol" "γ-cholesterol")
CPD-7424 9'-cis-neoxanthin ("9cNeox" "9c-neoxanthin") ("9cNeox" "9c-neoxanthin" "9'-cis-neoxanthin")
CPD1F-4 C25-allenic-apo-aldehyde (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al NIL
CPD1F-129 β-carotene NIL all-trans-beta-carotene
CPD-1909 (-)-menthone ("l-menthone" "p-menthan-3-one" "(-)-(1R,4S)-menthone") ("l-menthone" "p-menthan-3-one")
ENT-COPALYL-DIPHOSPHATE ent-copalyl diphosphate ("ent-CPP" "ent-CDP" "(-)-CPP" "(-)-CDP" "(-)-copalyl diphosphate") ("CDP" "CPP" "ent-copalyl diphosphate" "ent-CPP" "ent-CDP" "(-)-CPP" "(-)-CDP" "(-)-copalyl diphosphate")
CPD-8186 umbelliferone ("7-oxycoumarin" "skimmetin" "hydrangin" "7-hydroxycoumarin") ("7-oxycoumarin" "skimmetin" "hydrangin")
COUMARIN coumarin ("cumarin" "1,2-Benzopyrone") ("coumarin" "cumarin" "1,2-Benzopyrone")
COUMARATE 4-coumarate ("4-hydroxycinnamate" "4-hydroxycinnamic acid" "p-coumarate" "trans-4-hydroxycinnamate" "p-coumaric acid" "trans-p-hydroxycinnamate") ("trans-p-hydroxycinnamate" "p-coumarate" "trans-4-hydroxycinnamate" "p-coumaric acid" "4-Hydroxycinnamic acid" "4-Hydroxycinnamate" "coumarate")
5-METHOXYFURANOCOUMARIN bergapten ("5-methoxypsoralen" "O-methylbergaptol" "5-methoxyfuranocoumarin") ("O-methylbergaptol" "5-methoxypsoralen" "O-methylbergaptol" "5-methoxyfuranocoumarin")
2-COUMARATE 2-coumarate ("2-hydroxycinnamate" "trans-2-hydroxycinnamate" "o-coumarate") ("o-coumarate" "trans-2-hydroxycinnamate" "2-Hydroxycinnamate" "trans-2-hydroxycinnamate" "o-coumarate")
CPD-8098 cis-caffeate ("3,4-dihydroxycinnamate" "cis-caffeic acid" "caffeic acid" "3,4-dihydroxycinnamic acid" "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid") ("cis-caffeic acid" "caffeic acid" "3,4-dihydroxycinnamic acid")
NARINGENIN-CMPD naringenin ("pelargidanon" "salipurpol" "naringetol" "4,5',7-trihydroxyflavanone" "4',5,7-Trihydroxyflavanone" "flavanone naringenin" "5,7,4'-trihydroxyflavone") ("pelargidanon" "salipurpol" "naringetol" "4;,5',7-trihydroxyflavanone" "4',5,7-Trihydroxyflavanone" "flavanone naringenin")
CPD-1961 catechin ("cianidanol" "2,3-trans-catechin" "(2R,3S)-catechin") ("2,3-trans-catechin" "Cianidanol" "catechin")
CPD-474 trans dihydroquercetin ("(+)-taxifolin" "(+)-dihydroquercetin" "taxifolin") ("dihydro quercetin" "(+)-taxifolin" "(+)-dihydroquercetin" "taxifolin")
CPD-590 leucocyanidin ("2,3-trans-3,4-cis-leucocyanidin") ("a flavan-3,4-diol" "2,3-trans-3,4-cis-leucocyanidin")
APIGENIN naringenin chalcone ("2'44'6'-tetrahydroxychalcone") ("2'44'6-tetrahydroxychalcone" "2'44'6'-tetrahydroxychalcone")
PELARGONIDIN-3-GLUCOSIDE-CMPD pelargonidin-3-O-β-D-glucoside ("callistephin" "3-(β-D-glucopyranosyloxy)-55,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride") ("C21H21CLO5" "callistephin" "3-(β-D-glucopyranosyloxy)-55,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride")
CPD-8653 betanidin ("betanidin radical" "2,6-Pyridinedicarboxylic acid") ("2,6-Pyridinedicarboxylic acid")
HSCN thiocyanate ("thiocyanic acid" "hydrogen thiocyanate") ("thiocyanic acid" "thiocyanate" "hydrogen thiocyanate")
CPD-7671 methanethiol ("methylsulfanium" "methylsulfide anion" "methyl-mercaptan" "methylmercaptan" "mercaptomethane" "thiomethane" "methyl sulfhydrate" "thiomethyl alcohol") ("methyl-mercaptan" "methanethiol" "methylmercaptan" "mercaptomethane" "thiomethane" "methyl sulfhydrate" "thiomethyl alcohol")
THZ-P 4-methyl-5-(β-hydroxyethyl)thiazole phosphate ("4-4-methyl-5-(2-phosphonooxyethyl)-thiazole" "4-methyl-5-(2-phosphoethyl)-thiazole" "THZ-P" "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole") ("HET-P" "4-4-methyl-5-(2-phosphonooxyethyl)-thiazole" "4-methyl-5-(2-phosphoethyl)-thiazole" "THZ-P" "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole")
CPD-9280 ethiin ("S-ethyl-L-cysteine sulfoxide" "S-ethylcysteine sulfoxide" "3-(ethylsulfinyl)-L-alanine") ("S-Ethyl-L-cysteine sulfoxide" "S-Ethylcysteine sulfoxide" "3-(Ethylsulfinyl)-L-alanine" "ECSO")
PROTOHEME protoheme IX ("ferroprotoporphyrin" "protoheme" "heme b") ("protoheme IX" "heme b" "heme" "hemin" "ferroprotoporphyrin" "protoheme" "heme b" "hematin" "haemin")
UROPORPHYRINOGEN-III uroporphyrinogen-III uroporphyrinogen III NIL
PROTOPORPHYRINOGEN protoporphyrinogen IX ("protoporphyrinogen") ("protoporphyrinogen IX" "protoporphyrinogen")
MG-PROTOPORPHYRIN-MONOMETHYL-ESTER Mg-protoporphyrin monomethyl ester ("magnesium-protoporphyrin IX 13-monomethyl ester" "magnesium protoporphyrin monomethyl ester" "MgPMME" "magnesium-protoporphyrin IX 13-methyl ester" "MgP monomethyl ester") ("magnesium-protoporphyrin IX 13-monomethyl ester" "Mg-protoporphyrin monomethyl ester" "magnesium protoporphyrin monomethyl ester" "MgPMME" "magnesium-protoporphyrin IX 13-methyl ester" "MgP monomethyl ester")
MG-PROTOPORPHYRIN Mg-protoporphyrin ("Mg-protoporphyrin IX" "magnesium protoporphyrin" "MgP") ("Mg-protoporphyrin IX" "Mg-protoporphyrin" "magnesium protoporphyrin" "MgP")
CPD-7063 red chlorophyll catabolite ("RCC" "red bilin" "(7S,8S,101R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-101-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,102(21H)-dione") ("(7S,8S,101R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-101-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,102(21H)-dione" "RCC" "red chlorophyll catabolite" "red bilin")
CHLOROPHYLLIDE-A chlorophyllide a NIL ("chlorophyllide a" "chlorophyllide a")
CHLOROPHYLL-B chlorophyll b NIL chlorophyll b
CHLOROPHYLL-A chlorophyll a NIL chlorophyll a
PHYTOSPINGOSINE 4-hydroxysphinganine ("PHS" "phytosphingosine" "phytosphinganine") ("phytosphingosine" "PHS")
SOLANESYL-PYROPHOSPHATE all-trans-nonaprenyl diphosphate ("all-trans-nonaprenyl diphosphate" "solanyl pyrophosphate" "solanesyl diphosphate" "(hydroxy-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy)phosphinoyl)oxyphosphonic acid" "solanesyl pyrophosphate") ("solanyl pyrophosphate" "all-trans-nonaprenyl diphosphate" "nonaprenyl diphosphate" "all-trans-nonaprenyl diphosphate" "solanesyl diphosphate" "(hydroxy-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenoxy)phosphinoyl)oxyphosphonic acid" "solanesyl pyrophosphate")
OCTAPRENYL-DIPHOSPHATE all-trans-octaprenyl diphosphate ("farnesylfarnesylgeranyl-PP" "octaprenyl pyrophosphate" "OPP" "farnesylfarnesylgeraniol" "octaprenyl diphosphate") ("all-trans-octaprenyl diphosphate" "farnesylfarnesylgeranyl-PP" "octaprenyl pyrophosphate" "OPP" "farnesylfarnesylgeraniol" "octaprenyl diphosphate")
GERANYLGERANYL-PP all-trans-geranyl-geranyl diphosphate ("all-trans-geranyl-geranyl-pp" "geranylgeranyl-PP" "GGPP" "geranylgeranyl diphosphate") ("(2E,6E,10E)-geranylgeranyl diphosphate" "all-trans-geranyl-geranyl-pp" "geranylgeranyl-diphosphate" "all-trans-geranyl-geranyl-pp" "geranylgeranyl diphosphate" "geranylgeranyl-PP" "GGPP")
ALL-TRANS-PENTAPRENYL-DIPHOSPHATE geranylfarnesyl diphosphate ("geranylfarnesyl-PP" "GFPP" "geranylfarnesyl-diphosphate" "all-trans-pentaprenyl diphosphate") ("all-trans-pentaprenyl diphosphate" "geranylfarnesyl-PP" "GFPP" "geranylfarnesyl-diphosphate" "all-trans-pentaprenyl diphosphate")
HG+2 Hg2+ ("Hg++" "Hg(II)" "mercury ion" "mercury (II)") ("Hg(II)" "Hg++" "Hg+2" "mercury ion" "mercury (II)")
PPI diphosphate ("PPi" "PP" "pyrophosphate") ("diphosphate" "PPi" "PP" "pyrophosphate")
SUPER-OXIDE superoxide ("superoxide anion" "peroxide radical" "O2-") ("Superoxide anion" "peroxide radical" "O2(.-)" "superoxide")
SULFATE sulfate ("sulfuric acid" "H2SO4" "sulphate" "SO4-2" "SO42-" "SO4--") ("H2SO4" "sulfuric acid" "sulfate" "sulphate" "SO4-2" "SO42-" "SO4--")
SO3 sulfite ("HSO3-" "HSO3" "bisulfite" "SO3" "SO3-2") ("sulfite" "HSO3-" "HSO3" "bisulfite" "SO3" "SO3-2")
NITRITE nitrite ("NO2" "NO2-") ("nitrite" "NO2" "NO2-")
NITRATE nitrate ("NO3" "NO3-") ("NO3-" "NO3" "nitrate")
HCO3 bicarbonate ("HCO3-" "HCO3") ("HCO3-" "HCO3" "bicarbonate" "CO32-" "CO3-2" "carbonate")
CPD-7046 S2- ("sulfanediide" "sulfide(2-)" "sulfur(2-)") NIL
HS hydrogen sulfide ("sulfide" "H2S") ("hydrogen sulfide" "sulfide" "H2S")
CPD1F-96 GA19 ("gibberellin A19" "gibberellin A19") ("GA19" "gibberellin A19" "gibberellin A19")
CPD1F-86 GA17 ("gibberellin A17" "gibberellin A17") ("GA17" "gibberellin A17" "gibberellin A17")
CPD1F-140 gibberellin A20 ("gibberellin A20" "GA20" "GA20") ("gibberellin 20" "GA20" "gibberellin A20" "gibberellin A20")
CPD1F-139 gibberellin A1 ("GA1" "gibberellin A1" "GA1" "gibberellin 1") ("gibberellin A1" "GA1" "gibberellin A1")
CPD1F-137 gibberellin A4 ("gibberellin A4" "GA4" "GA4") ("GA4" "gibberellin A4" "gibberellin A4")
CPD-638 GA44 ("gibberellin A44" "gibberellin A44" "GA44" "GA44 open lactone form" "GA44 free alcohol form" "gibberellin A44 free alcohol form") ("gibberellin A44 free alcohol form" "GA44 free alcohol form" "gibberellin A44 open lactone form" "GA44 open lactone form" "GA44" "gibberellin A44" "gibberellin A44")
CPD-204 gibberellin A8 ("gibberellin A8" "GA8" "GA8" "2β-hydroxygibberellin 1") ("2β-hydroxygibberellin 1" "gibberellin A8" "gibberellin A8" "GA8")
CPD-8134 24-epi-campesterol ("ergost-5-en-3β-ol" "(24S)-methylcholest-5-en-3β-ol" "Δ22-dihydrobrassicasterol" "Δ5-campesterol" "24-methyl-5-cholestene-3β-ol" "ergost-5-en-3-ol, (3.beta.)-") NIL
CPD-707 campesterol ("cholest 5-en-3-ol, 24-methyl" "ergost-5-en-3β-ol, (24R)-" "(24R)-24-methylcholest-5-en-3β-ol" "24(R)-methylcholesterol" "campesterin") NIL
undecaprenyl all-trans-undecaprenyl group all-trans-undecaprenyl NIL
AMP-GROUP AMP group O-adenosine-5'-phosphate NIL
G3P 3-phospho-D-glycerate ("3-phospho-(R)-glycerate" "3-phospho-D-glyceric acid" "3-P-D-glycerate" "D-glycerate-3-P" "D-glycerate 3-phosphate") ("3-phospho-(R)-glycerate" "3-phospho-glyceric acid" "G3P" "3-PG" "3-P-glycerate" "glycerate 3-phosphate" "3-phospho-D-glycerate" "3-P-D-glycerate" "glycerate-3-P" "D-Glycerate 3-phosphate" "phosphoglycerate" "3-PGA")
2-PG 2-phospho-D-glycerate ("2-phospho-D-glyceric acid" "2-P-D-glycerate" "D-Glycerate 2-phosphate") ("2-PGA" "phosphoglycerate" "2-phosphoglyceric acid" "2-PG" "2-P-glycerate" "glycerate 2-phosphate" "2-phospho-D-glycerate" "2-P-D-glycerate" "D-Glycerate 2-phosphate")
CPD-650 (R)-3-hydroxybutanoyl-CoA ("3-OH-butyryl-CoA" "OH-butyryl-CoA" "β-hydroxybutyryl-S-CoA" "D-3-hydroxybutyryl-CoA" "hydroxy-butyryl-CoA" "β-hydroxybutyryl-CoA" "3-hydroxybutyryl-CoA" "(3R)-3-Hydroxybutanoyl-CoA" "3-hydroxybutanoyl-CoA") ("3-OH-butyryl-CoA" "OH-butyryl-CoA" "β-hydroxybutyryl-S-CoA" "D-3-hydroxybutyryl-CoA" "hydroxy-butyryl-CoA" "β-hydroxybutyryl-CoA" "(R)-3-Hydroxybutanoyl-CoA" "(3R)-3-Hydroxybutanoyl-CoA" "3-hydroxybutanoyl-CoA")
TRANS-3-METHYL-GLUTACONYL-COA 3-methylglutaconyl-CoA ("trans-3-methylglutaconyl-CoA") ("3-Methylglutaconyl-CoA" "trans-3-methylglutaconyl-CoA")
TIGLYL-COA tiglyl-CoA ("2-methyl-crotonyl-CoA" "2-methylbut-2-enoyl-CoA" "trans-2-methylbut-2-enoyl-CoA" "tigloyl-CoA" "methylcrotonyl-CoA") ("2-methylbut-2-enoyl-CoA" "trans-2-methylbut-2-enoyl-CoA" "tigloyl-CoA" "tiglyl-CoA" "methylcrotonyl-CoA")
PALMITYL-COA palmitoyl-CoA ("Palmitoyl-CoA (n-C16:0CoA)" "hexadecanoyl CoA" "palmityl-CoA" "palmitoyl coenzyme A" "palmitoyl CoA") ("palmitoyl CoA" "Palmitoyl-CoA (n-C16:0CoA)" "hexadecanoyl CoA" "palmityl-CoA" "palmitoyl coenzyme A" "palmitoyl-CoA")
ACRYLYL-COA acrylyl-CoA ("acryloyl-CoA" "acryloyl-coenzyme A") ("acryloyl-CoA" "acryloyl-coenzyme A" "acrylyl-CoA")
3-HYDROXY-3-METHYL-GLUTARYL-COA (S)-3-hydroxy-3-methylglutaryl-CoA ("3-hydroxy-3-methyl-glutaryl-CoA" "HMG-CoA" "hydroxymethylglutaryl-CoA" "3-hydroxy-3-methylglutaryl-coenzyme A" "3-Hydroxy-3-methylglutaryl-CoA") ("(S)-3-hydroxy-3-methylglutaryl-CoA" "HMG-CoA" "hydroxymethylglutaryl-CoA" "3-hydroxy-3-methylglutaryl-coenzyme A" "3-Hydroxy-3-methylglutaryl-CoA")
CPD-504 1-monoacylglycerol ("monoglyceride" "1-acylglycerol") ("Monoacylglycerol" "Glyceride" "monoglyceride" "1-acylglycerol")
CPD-409 2-monoacylglycerol ("2-glyceride" "2-acylglycerol") ("2-Monoacylglycerol" "2-glyceride" "2-acylglycerol")
ALPHA-TOCOPHEROL α-tocopherol NIL vitamin E
10-FORMYL-THF 10-formyl-tetrahydrofolate ("N10-formyl-tetrahydrofolate" "N10-formyl-THF" "N10-formyl-H4F" "10-formyl-THF" "10-formyl-H4PteGlu1") ("N10-formyl-THF" "N10-formyl-tetrahydrofolate" "10-formyl-tetrahydrofolate" "n10-formyltetrahydrofolate" "N10-formyl-H4F" "10-formyl-THF" "10-formyl-H4PteGlu1")
5-METHYL-THF 5-methyl-tetrahydrofolate ("N5-methyltetrahydropteroyl mono-L-glutamate" "5-methyl-THF" "5-methyl-5,6,7,8-tetrahydrofolate" "n5-methyltetrahydrofolate" "N5-methyl-THF" "methyl-THF" "methyl-tetrahydrofolate" "methyl-H4F" "5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid") ("n5-CH3-THF" "CH3-THF" "N5-methyltetrahydropteroyl mono-L-glutamate" "5-methyl-tetrahydrofolate" "5-methyl-5,6,7,8-tetrahydrofolate" "n5-methyltetrahydrofolate" "N5-methyl-THF" "methyl-THF" "methyl-tetrahydrofolate" "methyl-H4F")
5-FORMYL-THF 5-formyl-tetrahydrofolate ("5-formyl-THF leucovorin" "n5-formyltetrahydrofolate" "n5-formyl-thf" "N5-formyl-THF" "5-formyl-H4F" "5-formyl-THF" "folinic acid" "5-CHO-THF" "folinate" "formyl-H4F" "citrovorum factor" "N5-formyl-H4F") ("N5-formyl-THF" "5-formyl-THF leucovorin" "n5-formyltetrahydrofolate" "n5-formyl-thf" "5-formyltetrahydrofolate" "5-formyl-H4F" "5-formyl-THF" "folinic acid" "5-CHO-THF" "folinate" "formyl-H4F" "citrovorum factor" "N5-formyl-H4F")
CINNAMOYL-COA (E)-cinnamoyl-CoA trans-cinnamoyl-CoA NIL
INDOLE-3-GLYCEROL-P indole-3-glycerol-phosphate ("C1-(3-Indolyl)-glycerol 3-phosphate" "indole-3-glycerol-P" "1-(indol-3-yl)glycerol-3-P" "1-(indol-3-yl)glycerol-3-phosphate" "indoleglycerol phosphate") ("C'-(3-Indolyl)-glycerol 3-phosphate" "C1-(3-Indolyl)-glycerol 3-phosphate" "indole-3-glycerol-P" "1-(indol-3-yl)glycerol-3-P" "1-(indol-3-yl)glycerol-3-phosphate" "indoleglycerol phosphate")
CPD-674 trans-cinnamate ("β-phenylacrylic acid" "3-phenyl-2-propenoic acid" "cinnamic acid" "cinnamate" "trans-cinnamic acid" "(E)-cinnamate") ("trans-cinnamic acid" "β-phenylacrylic acid" "3-phenyl-2-propenoic acid" "cinnamic acid" "cinnamate" "trans-cinnamic acid" "(E)-cinnamate")
3-4-DIHYDROXYBENZOATE protocatechuate ("protocatehuic acid" "3,4-dihydroxybenzoic acid" "protocatechuic acid" "3,4-dihydroxybenzoate" "3,4-dihydrobenzoic acid" "Pca") ("protocatechuic acid" "3,4-dihydroxybenzoate" "3,4-dihydrobenzoic acid" "Pca")
4-hydroxybenzoate 4-hydroxybenzoate ("p-hydroxybenzoate") ("4-hydroxybenzoate" "p-hydroxybenzoate")
PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE phosphoribosyl-formamido-carboxamide ("5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" "5'-p-ribosyl-5-formamido-4-imidazolecarboxamide" "5'-phosphoribosyl-5-formamido-4-imidazole carboxamide" "5'-p-ribosyl-5-formamido-4-imidazole carboxamide" "5-phosphoribosyl-5-formamido-4-imid-carboxamide" "5-formamido-1-(5-phosphoribosyl)-imidazole-4-carboxamide" "FAICAR" "5-formylamidoimidazole-4-carboxamide ribonucleotide") ("5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" "5'-p-Ribosyl-5-formamido-4-imidazolecarboxamide" "5'-phosphoribosyl-5-formamido-4-imidazole carboxamide" "5'-p-Ribosyl-5-formamido-4-imidazole carboxamide" "5-Phosphoribosyl-5-formamido-4-imid-carboxamide" "5-formamido-1-(5-phosphoribosyl)-imidazole-4-carboxamide" "FAICAR")
AICAR aminoimidazole carboxamide ribonucleotide ("Z-nucleotide" "AICAR" "AICA ribonucleotide" "5'-phosphoribosyl-5-amino-4-imidazole carboxamide" "5-amino-4-imidazolecarboxamide ribotide" "5'-P-ribosyl-5-amino-4-imidazole carboxamide" "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide") ("5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" "AICAR" "Z-nucleotide" "aminoimidazole carboxamide ribonucleotide" "AICA ribonucleotide" "5'-phosphoribosyl-5-amino-4-imidazole carboxamide" "5-amino-4-imidazolecarboxamide ribotide" "5'-P-ribosyl-5-amino-4-imidazole carboxamide")
CPD-440 N-feruloyltyramine feruloyltyramine N-feruloyltyramine
UMP uridine-5'-phosphate ("uridylate" "5'-UMP" "U" "uridine-5'-monophosphate" "5'-uridylic acid (8CI)(9CI)" "uridine-monophosphate" "UMP" "uridine-phosphate") ("uridylate" "5'-UMP" "U" "uridine-5'-monophosphate" "5'-uridylic acid (8CI)(9CI)" "uridine-monophosphate" "uridine-5'-phosphate" "uridine-phosphate")
IMP inosine-5'-phosphate ("5'-IMP" "ribosylhypoxanthine monophosphate" "IMP" "inosinate" "inosine monophosphate" "inosine 5'-monophosphate" "inosine 5'-phosphate" "5'-inosinate" "5'-inosinic acid" "5'-inosine monophosphate") ("inosine-5'-phosphate" "5'-IMP" "ribosylhypoxanthine monophosphate" "IMP" "inosinate" "inosine monophosphate" "inosine 5'-monophosphate" "inosine 5'-phosphate" "5'-inosinate" "5'-inosinic acid" "5'-inosine monophosphate")
GMP guanosine-5'-phosphate ("guanylate" "G" "guanylic acid" "guanosine-phosphate" "GMP" "guanosine-monophosphate" "guanosine monophosphate" "guanosine-5'-monophosphate") ("GMP" "guanylate" "G" "guanylic acid" "guanosine-phosphate" "guanosine-5'-phosphate" "guanosine-monophosphate" "guanosine monophosphate" "guanosine-5'-monophosphate")
AMP AMP ("adenosine-phosphate" "5'-AMP" "adenosine-monophosphate" "adenylic acid" "adenosine-5'-phosphate" "adenosine 5'-monophosphate" "adenylate" "5'-adenylic acid" "5'-adenosine monophosphate" "adenosine 5'-phosphate") ("A" "adenosine-5'-phosphate" "adenosine-phosphate" "5'-AMP" "adenosine-monophosphate" "adenylic acid" "AMP" "adenosine 5'-monophosphate" "adenylate" "5'-adenylic acid" "5'-adenosine monophosphate" "adenosine 5'-phosphate")
GDP GDP ("ppG" "guanosine-5'-diphosphate" "guanosine-diphosphate") ("GDP" "ppG" "guanosine-5'-diphosphate" "guanosine-diphosphate")
DATP dATP ("2'-deoxyATP" "2'-deoxyadenosine triphosphate" "deoxy-ATP" "deoxyadenosine-triphosphate" "2'-deoxyadenosine-5'-triphosphate") ("2'-deoxyadenosine triphosphate" "deoxy-ATP" "deoxyadenosine-triphosphate" "2'-deoxyadenosine-5'-triphosphate")
DCMP dCMP ("2'-deoxycytidine 5'-monophosphate" "deoxycytidylate" "deoxycytidylic acid" "deoxycytidine monophosphate" "2'-deoxycytidine-5'-phosphate" "deoxycytidine-phosphate") ("2'-deoxycytidine 5'-monophosphate" "dCMP" "deoxycytidylate" "deoxycytidylic acid" "deoxycytidine monophosphate" "2'-deoxycytidine-5'-phosphate" "deoxycytidine-phosphate")
DGDP 2'-deoxyguanosine-5'-diphosphate ("dGDP" "deoxyguanosine-diphosphate") ("2'-deoxyguanosine-5'-diphosphate" "deoxyguanosine-diphosphate")
DADP 2'-deoxyadenosine-5'-diphosphate ("deoxyadenosine-diphosphate" "dADP") ("deoxyadenosine-diphosphate" "2'-deoxyadenosine-5'-diphosphate")
DEOXYURIDINE deoxyuridine ("2'-deoxyuridine") ("2-Deoxyuridine" "2'-deoxyuridine")
ADENINE adenine ("6-aminopurine") ("2-aminopurine" "6-aminopurine")
GUANOSINE-5DP-3DP ppGpp ("guanosine tetraphosphate" "guanosine 5'-diphosphate,3'-diphosphate" "guanosine 3',5'-bispyrophosphate" "guanosine 3',5'-bis(diphosphate)" "Guanosine 3'-diphosphate 5'-diphosphate" "magic spot") ("magic spot" "guanosine 5'-diphosphate,3'-diphosphate" "guanosine tetraphosphate" "ppGpp" "guanosine 3',5'-bispyrophosphate" "guanosine 3',5'-bis(diphosphate)" "Guanosine 3'-diphosphate 5'-diphosphate")
DI-H-URACIL dihydrouracil ("a 2,4-dioxotetrahydropyrimidine" "5,6-dihydrouracil" "DI-H-uracil" "4,5-dihydrouracil") ("5,6-dihydrouracil" "DI-H-uracil" "4,5-dihydrouracil")
CH33ADO 5'-deoxyadenosine ("CH3Ado") ("5'-deoxyadenosine" "CH3Ado")
ADENYLOSUCC adenylo-succinate ("N6-(1,2-dicarboxyethyl)-AMP" "adenylo-succ") ("N6-(1,2-dicarboxyethyl)-AMP" "N6-(1,2-dicarboxyethyl)-AMP" "adenylo-succ")
6-KESTOSE 6-kestotriose ("6-kestose" "2,6-β-D-Fructan") ("6-kestose")
SUCROSE sucrose ("saccharose" "Glc(α1<->2β)Fru" "α-D-glucopyranosyl β-D-fructofuranoside") ("sugar" "saccharose" "Glc(α1<->2β)Fru" "α-D-glucopyranosyl β-D-fructofuranoside")
MELIBIOSE melibiose ("6-O-(α-D-galactopyranosyl)-D-glucopyranose" "D-Gal-α(1->6)-D-glucose" "D-melibiose" "6-O-α-D-Galactopyranosyl-D-glucose" "6-(α-D-galactosido)-D-glucose" "α-D-Galp-(1->6)-D-Glc") ("6-O-(α-D-galactopyranosyl)-D-glucopyranose" "D-Gal-α(1->6)-D-glucose" "D-melibiose" "melibiose" "6-O-α-D-Galactopyranosyl-D-glucose" "6-(α-D-galactosido)-D-glucose" "α-D-Galp-(1->6)-D-Glc")
D-XYLULOSE D-xylulose ("xylulose" "D-threo-pentulose") ("xylulose" "D-xylulose" "D-threo-pentulose")
CPD-3607 L-glucose L-glucopyranose NIL
ALPHA-GLUCOSE α-D-glucose ("α-glucose" "6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol") ("glucose" "D-glucose" "α-glucose" "6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol")
GALACTOSE β-D-galactose ("galactose" "galactopyranoside" "galactopyranose" "D-galactose" "cerebrose" "6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol") ("β-D-galactopyranose" "galactose" "galactopyranoside" "galactopyranose" "D-galactose" "cerebrose" "6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol")
MANNOSE D-mannose ("mannopyranoside" "mannopyranose" "mannose") ("mannose" "mannopyranoside" "mannopyranose" "D-mannose")
TREHALOSE-6P trehalose 6-phosphate ("α,α-trehalose 6-phosphate" "trehalose phosphate") ("α,α-trehalose 6-phosphate")
RIBOSE-5P D-ribose-5-phosphate ("D-ribose-5-phosphoric acid" "ribose-5-phosphoric acid" "ribose-5P" "D-ribose-5-P" "ribose-5-P" "ribose-5-phosphate" "α-D-ribose-5-phosphate") ("D-ribose-5-phosphate" "D-ribose-5-phosphoric acid" "ribose-5-phosphoric acid" "ribose-5P" "D-ribose-5-P" "ribose-5-P" "ribose-5-phosphate" "α-D-ribose-5-phosphate")
RIBOSE-1P α-D-ribose-1-phosphate ("D-ribose-1-phosphate" "α-D-ribose-1P" "α-D-ribofuranose 1-phosphate" "ribose-1-phosphate") ("ribose-1-phosphate" "D-ribose-1-phosphate" "α-D-ribose-1P" "α-D-ribofuranose 1-phosphate" "α-D-ribose-1-phosphate")
MANNOSE-6P D-mannose-6-phosphate ("mannose-6-phosphate" "α-D-mannose-6-phosphate" "α-D-mannose-6-P") ("D-mannose-6-phosphate" "mannose-6-phosphate" "α-D-mannose-6-phosphate" "α-D-mannose-6-P")
FRUCTOSE-6P D-fructose-6-phosphate ("F6P" "fructose-6P" "fructose-6-P" "fruc6p" "fru-6-P" "fructose-6-phosphate" "A-D-fructose-6-P" "D-fructose-6-P") ("fructose-6-phosphate" "F6P" "fructose-6P" "fructose-6-P" "fruc6p" "fru-6-P" "D-fructose-6-phosphate" "A-D-fructose-6-P" "D-fructose-6-P")
FRUCTOSE-16-DIPHOSPHATE fructose-1,6-bisphosphate ("fructose-1,6-biphosphate" "fructose-1,6-diphosphate" "β-D-fructose-1,6-diphosphate" "D-fructose-1,6-diphosphate" "D-fructose-1,6-bisphosphate" "fructose 1,6-bisphosphate" "FBP") ("β-D-fructose-1,6-diphosphate" "fructose-1,6-biphosphate" "fructose-1,6-diphosphate" "α-D-fructose-1,6-diphosphate" "D-fructose-1,6-diphosphate" "D-fructose-1,6-bisphosphate" "fructose 1,6-bisphosphate" "FBP")
FRU1P fructose-1-phosphate ("fructose-1-P" "D-fructose-1-phosphate" "β-D-fructose-1-P" "β-D-fructose-1-phosphate") ("fructose-1-P" "fructose-1-phosphate" "D-fructose-1-phosphate" "β-D-fructose-1-P" "β-D-fructose-1-phosphate")
MANNOSE-1P α-D-mannose 1-phosphate ("mannose-1-phosphate" "D-mannose-1-phosphate" "mannose-1-P") ("D-mannose-1-phosphate" "mannose-1-phosphate" "α-D-mannose 1-phosphate" "mannose-1-P")
GALACTOSE-1P α-D-galactose 1-phosphate ("α-D-Gal-1-P" "α-D-galactopyranose 1-phosphate" "galactose-1-P" "D-galactose-1-phosphate") ("galactose-1P" "galactose-1-P" "D-galactose-1-phosphate" "galactose-1-phosphate")
SUCROSE-6P sucrose-6-phosphate ("sucrose 6F-phosphate" "sucrose-6-P") ("sucrose-6F-P" "sucrose 6F-phosphate" "sucrose-6-P")
UDP-N-ACETYL-D-GLUCOSAMINE UDP-N-acetyl-D-glucosamine ("UDP-acetyl-D-glucosamine" "UDP-GlcNAc" "UDP-N-acetyl-glucosamine" "uridine diphosphate N-acetylglucosamine" "N-[2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide" "UDP-2-acetamido-2-deoxy-α-D-glucose") ("UDP-acetyl-D-glucosamine" "UDP-GlcNAc" "UDP-N-acetyl-glucosamine" "uridine diphosphate N-acetylglucosamine" "N-[2-[[[5-[(2,4-dioxo-1H-pyrimidin-1-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide")
UDP-GLUCOSE UDP-D-glucose ("UDPG") ("UDPG" "UDP-glucose")
CPD-4620 cis-zeatin-O-glucoside O-β-D-glucosyl-cis-zeatin NIL
UDP-GALACTOSE UDP-D-galactose ("UDP-galactose" "UDP-D-galactopyranose" "uridine diphosphate galactose") ("UDP-galactose" "UDP-D-galactopyranose" "UDP-D-galactose" "uridine diphosphate galactose")
B-ALANINE β-alanine ("3-aminopropanoate") ("β-alanine" "3-aminopropanoate")
3-P-SERINE 3-phospho-L-serine ("O-phospho-L-serine" "serine phosphate" "phosphorylserine" "seryl phosphate" "3-P-serine" "serine-3-p" "serine-3-phosphate" "phosphoserine" "P-serine" "3-phospho-serine" "P-ser" "3-phosphoserine") ("3-phospho-serine" "O-phospho-L-serine" "serine phosphate" "phosphorylserine" "seryl phosphate" "3-P-serine" "serine-3-p" "serine-3-phosphate" "phosphoserine" "P-serine" "3-phospho-1-serine" "P-ser" "3-phosphoserine")
L-DIHYDROXY-PHENYLALANINE L-dopa ("DOPA" "3-hydroxytyrosine" "3,4-dihydroxy-L-phenylalanine" "dihydroxyphenylalanine" "L-dihydroxy-phenylalanine" "levodopa") ("DOPA" "3-hydroxytyrosine" "L-dopa" "3,4-dihydroxy-L-phenylalanine" "dihydroxyphenylalanine" "L-dihydroxy-phenylalanine" "levodopa")
HOMO-SER L-homoserine ("homo-ser" "homoserine" "2-amino-4-hydroxybutanoic acid" "2-amino-4-hydroxybutanoate") ("homo-ser" "L-homoserine")
HOMO-CYS L-homocysteine ("homo-cys" "homocysteine") ("L-Homocysteine" "homo-cys" "homocysteine")
CPD-68 1-aminocyclopropane-1-carboxylate ("1-aminocyclopropane-1-carboxylic acid" "ACC" "1-aminocyclopropanecarboxylic acid" "1-aminocyclopropanecarboxylate") ("1-aminocyclopropanecarboxylate" "1-aminocyclopropanecarboxylic acid" "ACC" "1-Aminocyclopropane-1-carboxylic acid")
TRP L-tryptophan ("trp" "W" "tryptacin" "trofan" "tryptophan" "2-amino-3-indolylpropanic acid") ("trp" "W" "tryptacin" "trofan" "tryptophan" "2-amino-3-indolylpropanic acid" "a1" "a2")
HIS L-histidine ("glyoxaline-5-alanine" "α-amino-4-imidazoleproprionic acid" "(S)-α-amino-1H-imidazole-4-propanoic acid" "H" "histidine" "his") ("L-histidine" "glyoxaline-5-alanine" "α-amino-4-imidazoleproprionic acid" "(S)-α-amino-1H-imidazole-4-propanoic acid" "H" "histidine" "his")
ACETYL-GLU N-acetyl-L-glutamate ("N-acetyl-L-glutamic acid" "acetyl-L-glu" "acetyl-L-glutamate" "NAG") ("N-acetylglutamic acid" "acetyl-glu" "N-acetyl-glutamate" "acetyl-glutamate" "N-acetyl L-glutamic acid" "NAG")
5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE 5-phosphoribosyl-N-formylglycineamidine ("2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" "5'-phosphoribosyl-N-formyl glycineamidine" "FGAM" "5'-phosphoribosylformylglycinamidine") ("2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" "5'-phosphoribosyl-N-formyl glycineamidine" "FGAM" "5-phosphoribosyl-N-formylglycineamidine" "5'-phosphoribosylformylglycinamidine")
5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE 5'-phosphoribosyl-N-formylglycineamide ("N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide" "5'-P-ribosyl-N-formylglycineamide" "5'-phosphoribosyl-N-formylglycinamide" "FGAR" "5-phosphoribosyl-N-formalglycineamide" "5'-phosphoribosyl-formylglycinamide") ("N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" "5'-P-ribosyl-N-formylglycineamide" "5'-phosphoribosyl-N-formylglycinamide" "5'-phosphoribosyl-N-formylglycineamide" "FGAR" "5-phosphoribosyl-N-formalglycineamide" "5'-phosphoribosyl-formylglycinamide")
4-AMINO-BUTYRALDEHYDE 4-aminobutanal ("4-amino-butyraldehyde" "γ-aminobutyraldehyde" "4-aminobutyraldehyde") ("4-aminobutanal" "4-amino-butyraldehyde" "γ-aminobutyraldehyde" "4-aminobutyraldehyde")
PUTRESCINE putrescine ("diaminobutane" "1,4-diaminobutane" "1,4-butanediamine" "tetramethylenediamine") ("diaminobutane" "1,4-diaminobutane" "1,4-butanediamine" "tetramethylenediamine" "putrescine")
CPD-6121 1-(3-aminopropyl)-4-aminobutanal 3-aminopropyl-4-aminobutyraldehyde NIL
PHENYLETHYLAMINE phenylethylamine ("Phenethylamine" "β-phenylethylamine" "2-phenylethylamine") ("Phenethylamine" "β-phenylethylamine" "phenylethylamine" "2-phenylethylamine")
MANNITOL D-mannitol ("mannitol" "mitobronitol") ("D-mannitol" "mannitol" "mitobronitol")
CPD-8997 (3S)-linalool ("(S)-(+)-linalool" "linaloöl" "(+)-linalool") NIL
CPD-8996 (3R)-linalool ("(R)-(-)-linalool" "(-)-linalool") NIL
PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate ("phosphatidyl-myo-inositol 4,5-biphosphate") ("1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" "phosphatidyl-myo-inositol 4,5-biphosphate")
MI-HEXAKISPHOSPHATE phytate ("phytic acid" "myo-inositol hexakisphosphate" "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "Inositol 1,2,3,4,5,6-hexakisphosphate" "InsP6" "1D-myo-Inositol hexakisphosphate") ("phytic acid" "myo-inositol hexakisphosphate" "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "myo-Inositol 1,2,3,4,5,6-hexakisphosphate" "Inositol 1,2,3,4,5,6-hexakisphosphate" "InsP6")
CPD-8058 D-galactosylononitol ("galactosyl sequoyitol" "O-α-D-galactopyranosyl-(1,3)-4O-methyl-D-myo-inositol") ("O-α-D-galactopyranosyl-(1,3)-4O-methyl-D-myo-inositol")
MYO-INOSITOL myo-inositol ("chiro-inositol" "mesoinositol" "meso-inositol" "inositol") ("cis-1,2,3,5-trans-4,6-Cyclohexanehexol" "dambose" "mesoinositol" "chiro-inositol" "meso-inositol" "inositol")
MAL (S)-malate ("(S)-malic acid" "L-apple acid" "L-malic acid" "hydroxysuccinic acid" "hydroxybutanedioic acid" "malic acid" "L-malate" "malate") ("hydroxysuccinic acid" "hydroxybutanedioic acid" "malic acid" "L-mal" "mal" "L-malate" "(S)-malate" "DL-malic acid")
THREO-DS-ISO-CITRATE D-threo-isocitrate ("(1R, 2S)-1-hydroxypropane-1,2,3-tricarboxylate" "D-threo-isocitric acid" "isocitric acid" "isocitrate" "threo-Ds-isocitrate" "I-CIT" "D-isocitrate") ("D-isocitrate" "isocitric acid" "isocitrate" "threo-Ds-isocitrate" "I-CIT")
L-LACTATE L-lactate ("lactic acid" "L(+)-lactate" "(S)-lactate" "lactasol" "lac" "2-hydroxypropanoic acid" "2-hydroxypropionic acid") ("lactic acid" "L(+)-lactate" "(S)-lactate" "L-lactate" "lactasol" "lac" "2-hydroxypropanoic acid" "2-hydroxypropionic acid")
18-OXOOLEATE 18-oxo-oleate ("18-oxo-octadec-9-enoic acid" "18-oxo-9Z-octadecenoate") ("18-oxo-9Z-octadecenoate" "18-oxo-octadec-9-enoic acid" "18-oxooctadec-9-enoic acid")
DODECANOATE laurate ("dodecanoate") ("dodecylcarboxylate" "lauric acid" "laurostearic acid" "dodecoic acid" "dodecylic acid" "duodecylic acid" "n-dodecanoic acid" "1-undecanecarboxylic acid" "dodecanoate (n-C12:0)" "dodecanoate")
OLEATE-CPD oleate ("octadecenoate (n-C18:1)" "oleic acid" "9-octadecenoic acid") ("oleinic acid" "(9Z)-octadec-9-enoate" "cis-9-Octadecenoic acid" "octadecenoate (n-C18:1)" "oleic acid" "9-octadecenoic acid")
LINOLENIC_ACID α-linolenate ("(9,12,15)-linolenic acid" "linolenate" "9Z,12Z,15Z-octadecatrienoate" "9Z,12Z,15Z-octadecatrienoic acid" "(9,12,15)-linolenate") ("linolenate" "linolenic acid" "(9,12,15)-linolenic acid" "α-linolenic acid" "9Z,12Z,15Z-octadecatrienoate" "9Z,12Z,15Z-octadecatrienoic acid" "(9,12,15)-linolenate")
LINOLEIC_ACID linoleate ("cis,cis-9,12-octadecadienoate" "9-cis,12-cis-octadecadienoate" "linoleic acid" "9,12-linoleic acid" "(9Z,12Z)-octadeca-9,12-dienoate") ("cis,cis-9,12-octadecadienoate" "9-cis,12-cis-octadecadienoate" "linoleic acid" "linoleate" "9,12-linoleic acid" "(9Z,12Z)-octadeca-9,12-dienoate")
CPD-725 13(S)-hydroperoxylinolenate ("13(S)-hydroperoxylinolenic acid" "hydroperoxylinolenic acid" "13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" "13-HPOT" "(9Z,11E,15Z)-(13S)-hydroperoxyoctadeca-9,11,15-trienoate") ("(9Z,11E,15Z)-(13S)-hydroperoxyoctadeca-9,11,15-trienoate" "13-HPOT" "13(S)-hydroperoxylinolenate" "13(S)-hydroperoxylinolenic acid" "hydroperoxylinolenic acid" "13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid")
13-HYDROPEROXYOCTADECA-911-DIENOATE 13(S)-hydroperoxyoctadeca-9,11-dienoate ("(9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate" "13-HPOD") ("13-HPOD" "(9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate" "13(S)-hydroperoxyoctadeca-9,11-dienoate")
5-10-METHENYL-THF 5,10-methenyltetrahydrofolate ("n5-n10-CH-THF" "n5-n10-methenyltetrahydrofolate" "CH-THF" "5,10-methenyl-THF" "anhydroleucovorin" "methenyl-tetrahydrofolate" "methenyl-THF" "methenyl-H4F") ("5,10-methenyltetrahydrofolate" "n5-n10-CH-THF" "n5-n10-methenyltetrahydrofolate" "CH-THF" "5,10-methenyl-THF" "anhydroleucovorin" "methenyl-tetrahydrofolate" "methenyl-THF" "methenyl-H4F")
XANTHOSINE-5-PHOSPHATE xanthosine-5-phosphate ("(9-D-ribosylxanthine)-5'-phosphate" "XMP" "xanthosine-5'-phosphate" "xanthosine-5-P" "xanthosine-5'-P" "9-(5-phospho-β-D-ribosyl)xanthine") ("xanthosine-5-phosphate" "(9-D-ribosylxanthine)-5'-phosphate" "XMP" "xanthosine-5'-phosphate" "xanthosine-5-P" "xanthosine-5'-P" "9-(5-phospho-β-D-ribosyl)xanthine")
TYRAMINE tyramine ("tyrosamine" "4-(2-aminoethyl)phenol" "p-hydroxyphenethylamine" "2-(p-hydroxyphenyl)ethylamine") ("2-(p-hydroxyphenyl)ethylamine" "p-hydroxyphenethylamine" "tyrosamine" "4-(2-Aminoethyl)phenol" "p-Hydroxyphenethylamine" "2-(p-Hydroxyphenyl)ethylamine")
THIAMINE-PYROPHOSPHATE thiamine diphosphate ("TDP" "thiamine pyrophosphate" "Thaimine pyrophosphate" "TPP" "thiamin-PPi" "thiamin pyrophosphate" "thiamin diphosphate" "thiamine-PPi" "ThPP") ("TDP" "thiamine diphosphate" "thiamine pyrophosphate" "Thaimine pyrophosphate" "TPP" "thiamin-PPi" "thiamin pyrophosphate" "thiamin diphosphate" "thiamine-PPi" "ThPP")
SHIKIMATE-5P shikimate-3-phosphate ("shikimate-5-phosphate" "shikimate-5-P" "3-phosphoshikimate" "shikimate-3-P") ("shikimate-5-phosphate" "shikimate-5-P" "3-phosphoshikimate" "5-phosphoshikimate" "shikimate-3-P")
SACCHAROPINE saccharopine ("N6-(L-1,3-dicarboxypropyl)-L-lysine" "ε-N-(L-glutar-2-yl)-L-lysine" "L-saccharopine") ("N6-(L-1,3-dicarboxypropyl)-L-lysine" "ε-N-(L-glutar-2-yl)-L-lysine")
S-ADENOSYLMETHIONINAMINE S-adenosyl-L-methioninamine ("S-adenosyl-(5')-3-methylthiopropylamine" "dcSAM" "decarboxylated AdoMet" "(5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt" "decarboxylated SAM" "S-adenosylmethioninamine" "decarboxylated S-adenosylmethionine" "dAdoMet" "S-methyl-S-adenosyl homocysteamine" "3-amino-propyl-S-adenosine") ("decarboxylated AdoMet" "(5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt" "decarboxylated SAM" "S-adenosylmethioninamine" "decarboxylated S-adenosylmethionine" "dAdoMet" "S-methyl-S-adenosyl homocysteamine" "3-amino-propyl-S-adenosine")
QUINATE L-quinate ("(-)-quinic acid" "(-)-quinate") ("(-)-quinate" "(-)-quinic acid" "L-quinate" "quinic acid")
PHOSPHORYL-CHOLINE phosphoryl-choline ("choline-phosphate" "phosphocholine" "N-trimethyl-2-aminoethylphosphonate" "O-phosphocholine") ("choline phosphate" "phosphocholine" "N-Trimethyl-2-aminoethylphosphonate" "O-Phosphocholine")
PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate ("1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole" "5'-P-ribosyl-4-carboxy-5-aminoimidazole" "5'-phosphoribosyl-4-carboxy-5-aminoimidazole" "5-phosphoribosyl-4-carboxy-5-aminoimidazole" "1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate" "1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole" "CAIR" "4-carboxyaminoimidazole ribonucleotide" "phosphoribosyl-carboxy-aminoimidazole") ("1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole" "5'-P-ribosyl-4-carboxy-5-aminoimidazole" "5'-phosphoribosyl-4-carboxy-5-aminoimidazole" "5-phosphoribosyl-4-carboxy-5-aminoimidazole" "1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate" "1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole" "CAIR" "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" "phosphoribosyl-carboxy-aminoimidazole")
PHOSPHO-ENOL-PYRUVATE phosphoenolpyruvate ("P-enol-pyruvate" "P-enol-pyr" "PEP") ("P-enol-pyruvate" "P-enol-pyr" "P-enol-pyruvate" "P-enol-pyr" "PEP")
PHENYL-PYRUVATE phenylpyruvate ("phenylpyruvic acid" "α-ketohydrocinnamic acid" "3-phenyl-2-oxopropanoate" "keto-phenylpyruvate" "2-keto-phenyl-pyruvate") ("phenylpyruvate" "phenylpyruvic acid" "α-ketohydrocinnamic acid" "3-phenyl-2-oxopropanoate" "keto-phenylpyruvate" "2-keto-phenyl-pyruvate")
PANTOTHENATE (R)-pantothenate ("vitamin B5" "(R)-pantothenic acid" "D-pantothenic acid") ("(R)-pantothenate" "vitamin B5" "pantothenic acid" "D-pantothenic acid")
PANTETHEINE-P 4'-phosphopantetheine ("phosphopantotheine" "pantotheine-4'-phosphate" "pantetheine 4'-phosphate" "phosphopantetheine") ("pantetheine 4'-phosphate" "phosphopantotheine" "pantotheine-4'-phosphate" "4'-phosphopantetheine" "phosphopantetheine")
P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole ("(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" "1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole" "5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" "5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole" "1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole" "SAICAR") ("(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" "1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole" "5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" "5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole" "1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole" "SAICAR")
P-HYDROXY-PHENYLPYRUVATE 4-hydroxyphenylpyruvate ("p-hydroxyphenylpyruvic acid" "3-(4-hydroxyphenyl)pyruvate" "hydroxyphenylpyruvate" "p-hydroxyphenylpyruvate") ("p-hydroxyphenylpyruvate" "p-hydroxyphenylpyruvic acid" "3-(4-hydroxyphenyl)pyruvate" "hydroxyphenylpyruvate" "4-hydroxyphenylpyruvate")
P-COUMAROYL-COA 4-coumaroyl-CoA ("p-coumaroyl-CoA") ("p-coumaryl-CoA" "4-coumaroyl-CoA" "coumaroyl-CoA" "p-coumaroyl-CoA")
P-AMINO-BENZOATE p-aminobenzoate ("para-aminobenzoic acid" "p-aminobenzoic acid" "para-aminobenzoate" "4-aminobenzoate" "4-aminobenzoic acid" "pABA") ("para-aminobenzoic acid" "p-aminobenzoic acid" "para-aminobenzoate" "4-aminobenzoate" "4-aminobenzoic acid")
OXALACETIC_ACID oxaloacetate ("keto-oxaloacetate" "oxaloacetic acid" "oxalacetic acid" "oxalacetate") ("keto-oxaloacetate" "oxaloacetic acid" "oxalacetic acid" "oxaloacetate" "oxalacetate")
OH-PYR hydroxypyruvate ("β-hydroxypyruvate" "OH-pyruvate" "OH-pyr" "3-hydroxypyruvate") ("OH-pyruvate" "OH-pyr" "3-hydroxypyruvate")
NICOTINE nicotine (S)-nicotine NIL
NICOTINATE_NUCLEOTIDE nicotinate mononucleotide ("nicotinate dinucleotide" "β-nicotinate-D-nucleotide" "NaMN" "nicotinic acid nucleotide" "nicotinic acid mononucleotide" "nicotinic acid ribonucleotide" "nicotinate-D-ribonucleotide" "nicotinate ribonucleotide" "nicotinate nucleotide" "deamido-nicotinamide mononucleotide" "deamido-NMN" "β-nicotinate D-ribonucleotide") ("nicotinate nucleotide" "nicotinate dinucleotide" "β-nicotinate-D-nucleotide" "NaMN" "nicotinic acid nucleotide" "nicotinic acid mononucleotide" "nicotinic acid ribonucleotide" "nicotinate-D-ribonucleotide" "nicotinate ribonucleotide" "nicotinate mononucleotide" "deamido-nicotinamide mononucleotide" "deamido-NMN" "β-nicotinate D-ribonucleotide")
N-5-PHOSPHORIBOSYL-ANTHRANILATE N-(5'-phosphoribosyl)-anthranilate ("N-(5-phospho-D-ribosyl)-anthranilate" "N-(5-phospho-β-D-ribosyl)-anthranilate" "5-phosphoribosyl-anthranilate" "5-P-ribosyl-anthranilate" "5'-phosphoribosyl-anthranilate" "5'-P-ribosyl-anthranilate" "N-(5-phosphoribosyl)-anthranilate") ("N-(5-phosphoribosyl)-anthranilate" "N-(5-phospho-β-D-ribosyl)-anthranilate" "N-(5-Phospho-D-ribosyl)anthranilate" "N-(5-phospho-D-ribosyl)-anthranilate" "N-(5-phospho-β-D-ribosyl)-anthranilate" "5-phosphoribosyl-anthranilate" "5-P-ribosyl-anthranilate" "5'-phosphoribosyl-anthranilate" "5'-P-ribosyl-anthranilate" "N-(5-phosphoribosyl)-anthranilate")
L-HISTIDINOL-P L-histidinol-phosphate ("histidinol-P" "L-histidinol-p" "histidinol-phosphate") ("L-histidinol-phosphate" "histidinol-P" "L-histidinol-p" "histidinol-phosphate")
L-CYSTATHIONINE L-cystathionine ("cystathionine") ("DL-cystathionine" "L-cystathionine")
L-CITRULLINE L-citrulline ("Nγ-carbamylornithine" "α-amino-γ-ureidovaleric acid" "γureidonorvaline" "N5-(Aminocarbonyl)-L-ornithine") ("Nγ-carbamylornithine" "α-amino-γ-ureidovaleric acid" "γureidonorvaline" "N5-(Aminocarbonyl)-L-ornithine" "L-citrulline")
INDOLE_PYRUVATE indole-3-pyruvate ("indole-pyr" "indolepyruvic acid" "(indol-3-yl)pyruvate" "indolepyruvate" "3-(indol-3-yl)pyruvate" "3-indole-2-oxopropanoate" "IPA") ("indole-pyr" "indolepyruvic acid" "(indol-3-yl)pyruvate" "indolepyruvate" "3-(indol-3-yl)pyruvate")
IMINOASPARTATE α-iminosuccinate NIL α-iminosuccinate
HYDROXY-METHYL-BUTENYL-DIP 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate ("(E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate" "HMBDP" "(E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate") ("(E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate" "HMBDP")
HYDROGEN-PEROXIDE hydrogen peroxide ("hydroperoxide" "perhydrol" "H2O2") ("H2O2" "hydroperoxide" "perhydrol" "hydrogen peroxide")
HISTIDINOL histidinol ("histidol" "L-histidinol") ("histidol" "histidinol" "L-histidinol")
HEXANAL hexanal hexaldehyde NIL
GLYCOLALDEHYDE glycolaldehyde ("2-OH-acetaldehyde" "hydroxyacetaldehyde" "2-hydroxyethanal") ("2-OH-acetaldehyde" "glycolaldehyde" "hydroxyacetaldehyde" "2-hydroxyethanal")
GLYCEROL-3P sn-glycerol-3-phosphate ("α-glycerophosphoric acid" "glycerol-3-P" "glycerol-1-phosphate" "α-glycerophosphate" "D-glycerol-3-phosphate" "rac-Glycerol 3-phosphate" "glycerol-3-phosphate") ("sn-glycerol-3-phosphate" "α-glycerophosphoric acid" "glycerol-3-P" "glycerol-1-phosphate" "α-glycerophosphate" "D-glycerol-3-phosphate" "rac-Glycerol 3-phosphate" "glycerol-3-phosphate")
GLYCERALD D-glyceraldehyde ("glyceraldehyde" "α,β-dihydroxypropionaldehyde" "D-(+)-glyceraldehyde" "D-2,3-dihydroxypropanal" "D-2,3-dihydroxypropionaldehyde" "D-aldotriose" "D-glycerose") ("D-glyceraldehyde" "α,β-dihydroxypropionaldehyde")
GLUCURONATE D-glucuronate ("glucuronate" "glucuronic acid" "D-glucuronic acid") ("glucuronate" "D-glucuronate" "glucuronic acid" "D-glucuronic acid")
GLC-D-LACTONE glucono-δ-lactone ("D-aldonolactone" "3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one" "glucarolactone" "gluconolactone" "glucono-1,5-lactone" "1,5-gluconolactone" "D-gluconolactone" "D-glucono-1,5-lactone" "δ-gluconolactone" "D-glucono-δ-lactone" "gluconic lactone" "gluconic acid lactone") ("gluconolactone" "glucono-1,5-lactone" "1,5-gluconolactone" "D-gluconolactone" "D-glucono-1,5-lactone" "δ-gluconolactone" "D-glucono-δ-lactone" "gluconic lactone" "gluconic acid lactone")
GERANYL-PP geranyl-diphosphate ("GPP" "geranyl-PP" "geranyl-pyrophosphate") ("geranyl-diphosphate" "GPP" "geranyl-PP" "geranyl-pyrophosphate")
GAP D-glyceraldehyde-3-phosphate ("D-glyceraldehdye-3-phosphate" "3-phosphoglyceraldehyde" "D-glyceraldehyde-3-P" "glyceraldehyde-3-phosphate" "gap" "glyceraldehyde-phosphate" "glyceraldehyde-P" "glyceraldehyde-3-P" "(2R)-2-hydroxy-3-(phosphonooxy)-propanal" "triose phosphate") ("D-glyceraldehdye-3-phosphate" "3-phosphoglyceraldehyde" "D-glyceraldehyde-3-P" "glyceraldehyde-3-phosphate" "gap" "glyceraldehyde-phosphate" "glyceraldehyde-P" "glyceraldehyde-3-P" "(2R)-2-hydroxy-3-(phosphonooxy)-propanal")
FERULIC-ACID ferulate ("ferulic acid" "3-methoxy-4-hydroxycinnamic acid" "caffeic acid 3-methyl ether" "4-hydroxy-3-methoxycinnamic acid" "3-methoxy-4-hydroxy-trans-cinnamate") ("ferulate" "ferulic acid" "3-methoxy-4-hydroxycinnamic acid" "caffeic acid 3-methyl ether" "4-hydroxy-3-methoxycinnamic acid" "3-methoxy-4-hydroxy-trans-cinnamate")
ETHYLENE-CMPD ethylene ("olefiant gas" "elayl" "ethene") ("ethylene" "olefiant gas" "elayl" "ethene")
DOLICHOLP dolichyl-phosphate ("dolichol-phosphate" "dolychol phosphate" "dolichyl phosphate" "dolichol phosphate" "dolichyl monophosphate" "dolichol monophosphate") ("dolichol-phosphate" "Dolychol phosphate")
DIHYDROPTERIN-CH2OH-PP 6-hydroxymethyl-dihydropterin diphosphate ("6-hydroxymethyl-dihydropterin pyrophosphate" "2-amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)-pteridine" "dihydropterin-CH2OH-diphosphate" "dihydropterin-CH2OH-pp" "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate") ("6-hydroxymethyl-dihydropterin pyrophosphate" "2-amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)-pteridine" "dihydropterin-CH2OH-diphosphate" "dihydropterin-CH2OH-pp")
DIHYDRONEOPTERIN-P3 7,8-dihydroneopterin triphosphate ("6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" "6-[(1S,2R)-1,2-dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" "6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate" "7,8-dihydroneopterin 3'-triphosphate" "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" "dihydroneopterin triphosphate" "H2NTP") ("7,8-dihydroneopterin 3'-triphosphate" "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" "6-[(1S,2R)-1,2-dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" "6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate" "H2NTP" "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" "dihydroneopterin triphosphate")
DIHYDRO-SPHINGOSINE sphinganine ("dihydrosphingosine" "erythro-D-sphinganine" "DHS") ("dihydrosphingosine" "sphinganine" "erythro-D-sphinganine" "DHS")
DIAMINONONANOATE 7,8-diaminopelargonate ("7,8-diaminononanoate" "DAPA") ("7,8-diaminononanoate" "7,8-diaminopelargonate" "DAPA")
DI-H-OROTATE (S)-dihydroorotate ("(S)-4,5-dihydroorotate" "(S)-4,5-dihydroorotic acid" "(S)-hydroorotic acid" "(S)-di-H-orotate" "L-dihydroorotate" "4,5-dihydro-L-orotate" "L-4,5-dihydroorotate" "(S)-4-pyrimidinecarboxylic acid") ("4,5-dihydroorotate" "4,5-dihydroorotic acid" "hydroorotic acid" "(S)-dihydroorotate" "di-H-orotate" "L-dihydroorotate" "5,6-dihydroorotate" "L-4,5-dihydroorotate" "4-pyrimidinecarboxylic acid" "hexahydro-2,6-dioxo-")
DELTA3-ISOPENTENYL-PP isopentenyl diphosphate ("isopentenyl-pp" "isopentenyl pyrophosphate" "IPP" "δ(3)-isopentenyl-PP" "Δ3-isopentenyl-PP") ("isopentenyl diphosphate" "isopentenyl-pp" "isopentenyl pyrophosphate" "IPP" "δ(3)-isopentenyl-PP" "Δ3-isopentenyl-PP")
DEHYDROSPHINGANINE 3-dehydrosphinganine ("3-dehydro-D-sphinganine" "KDHS") ("3-dehydro-D-sphinganine" "3-dehydrosphinganine" "KDHS")
DEAMIDO-NAD nicotinate adenine dinucleotide ("Deamino-NAD+" "NaADN" "deamido-NAD+" "deamidonicotinamide adenine dinucleoetide" "deamido-NAD" "NAAD") ("deamido-NAD" "Deamino-NAD+" "NaADN" "deamido-NAD+" "deamidonicotinamide adenine dinucleoetide" "nicotinate adenine dinucleotide" "NAAD")
CPD-9898 3-nonaprenyl-4-hydroxy-5-methoxybenzoate ("3-methoxy-4-hydroxy-5-nonaprenylbenzoate" "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid") ("3-nonaprenyl-4-hydroxy-5-methoxybenzoate" "3-methoxy-4-hydroxy-5-nonaprenylbenzoate" "3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid")
CPD-9866 2-nonaprenyl-6-methoxyphenol NIL 2-nonaprenyl-6-methoxyphenol
CPD-9451 2-isopropylmaleate ("β-isopropylmaleate" "2-isopropylmaleic acid") ("2-Isopropylmaleate" "β-isopropylmaleate" "2-isopropylmaleic acid")
CPD-85 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one ("1,2-dihydroxy-3-keto-5-methylthiopentene anion" "1,2-dihydroxy-3-keto-5-methylthiopentane" "1,2-dihydroxy-3-keto-5-methylthiopentene") ("1,2-dihydroxy-5-(methylthio)pent-1-en-3-one" "1,2-dihydroxy-3-keto-5-methylthiopentene anion" "1,2-dihydroxy-3-keto-5-methylthiopentane")
CPD-7864 ternatin C5 delphinidin 3-O-(6''-O-malonyl)-β-glucoside-3',5'-di-O--β-glucoside delphinidin 3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside-3',5'-O-di-O-β-glucoside
CPD-7100 (2S)-2-isopropyl-3-oxosuccinate 2-isopropyl-3-oxosuccinate (2S)-2-isopropyl-3-oxosuccinate
CPD-7064 primary fluorescent chlorophyll catabolite ("pFCC" "(82R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-82-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-81,19(16H)-dione") ("(82R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-82-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-81,19(16H)-dione" "pFCC" "primary fluorescent catabolite")
CPD-6972 o-succinylbenzoyl-CoA ("Succinylbenzoyl-CoA" "2-Succinylbenzoyl-CoA" "2-(3'-carboxypropionyl)benzoyl-CoA" "succinylbenzoyl-CoA" "2-succinylbenzoyl-CoA" "4-(2'-carboxyphenyl)-4-oxobutyryl-CoA") ("2-(3'-carboxypropionyl)benzoyl-CoA" "succinylbenzoyl-CoA" "2-succinylbenzoyl-CoA" "o-succinylbenzoyl-CoA" "4-(2'-carboxyphenyl)-4-oxobutyryl-CoA")
CPD-6442 methylsalicylate ("salicylate methyl ester" "MeSA") NIL
CPD-641 mevalonate-diphosphate ("mevalonate-5-PP" "(R)-5-Diphosphomevalonate") ("mevalonate-diphosphate" "(R)-5-Diphosphomevalonate")
CPD-6082 3-aminopropanal ("3-amino-propanal" "3-APA" "3-aminopropionaldehyde") ("3-aminopropanal" "3-amino-propanal" "3-APA")
CPD-560 S-methyl-5-thio-D-ribose ("S5-methyl-5-thio-D-ribose" "5-methylthio-D-ribose" "MTR" "5-methylthioribose") ("5-methylthioribose" "S5-methyl-5-thio-D-ribose" "5-methylthio-D-ribose" "MTR" "S-methyl-5-thio-D-ribose")
CPD-558 pimeloyl-CoA ("6-carboxyhexanoyl-CoA" "pimelyl-CoA") ("pimelyl-CoA" "6-carboxyhexanoyl-CoA" "pimeloyl-CoA")
CPD-499 mevalonate-5-phosphate ("(R)-5-Phosphomevalonic acid" "mevalonate-5P" "(R)-5-Phosphomevalonate" "(R)-Mevalonic acid 5-phosphate" "(R)-5-Phosphomevaloonic acid" "mevalonate-P" "P-mevalonate" "5-phosphomevalonate") ("(R)-5-Phosphomevalonic acid" "mevalonate-5-phosphate" "(R)-5-Phosphomevalonate" "(R)-Mevalonic acid 5-phosphate" "(R)-5-Phosphomevaloonic acid" "mevalonate-5-P" "mevalonate-P" "P-mevalonate" "5-phosphomevalonate")
CPD-468 2-aminoadipate ("L-aminoadipic acid" "L-aminoadipate" "L-2-aminohexanedioate" "2-aminoadipic acid" "hexanedioic acid, 2-amino-" "α-aminoadipate" "L-α-aminoadipate" "L-α-aminoadipic acid" "L-2-aminoadipic acid" "L-2-aminoadipate") ("2-aminoadipic acid" "hexanedioic acid, 2-amino-" "2-aminoadipate" "L-α-aminoadipate" "L-α-aminoadipic acid" "L-2-aminoadipic acid" "L-2-aminoadipate")
CPD-444 5-methylthioribose-1-phosphate ("S5-methyl-5-thio-D-ribose-1-phosphate" "5-methylthio-D-ribose-1-phosphate" "5-MTR-1-P" "1-phosphomethylthioribose" "1-phospho-5-S-methylthioribose" "1-PMTR" "1-phospho-5-S-methylthio-α-D-ribofuranoside" "S-methyl-5-thio-α-D-ribose 1-phosphate" "S-methyl-5-thio-D-ribose 1-phosphate") ("5-methylthio-5-deoxy-D-ribose-1-phosphate" "S5-methyl-5-thio-D-ribose-1-phosphate" "5-methylthio-D-ribose-1-phosphate" "5-MTR-1-P" "1-phosphomethylthioribose" "1-phospho-5-S-methylthioribose" "1-PMTR" "1-phospho-5-S-methylthio-α-D-ribofuranoside" "S-methyl-5-thio-α-D-ribose 1-phosphate" "S-methyl-5-thio-D-ribose 1-phosphate")
CPD-4209 isopentenyladenine ("N(6)-dimethylallyladenine" "N6-dimethylallyladenine" "N6-Δ2-isopentenyladenine" "iP") ("N6-Δ2-isopentenyladenine" "iP")
CPD-318 monodehydroascorbate monodehydroascorbic acid NIL
CPD-313 1,3-diaminopropane ("trimethylenediamine" "1,3-propanediamine" "propane-1,3-diamine" "1,3-DAP") ("Trimethylenediamine" "1,3-Propanediamine" "Propane-1,3-diamine" "1,3-DAP")
CPD-1086 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate ("5-amino-6-(5'-phosphoribitylamino)uracil" "5-amino-6-(5-phosphoribitylamino)uracil") ("5-amino-6-(5'-phosphoribitylamino)uracil" "5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate")
COPROPORPHYRINOGEN_III coproporphyrinogen III NIL coproporphyrinogen
CONIFERYL-ALDEHYDE coniferaldehyde ("4-hydroxy-3-methoxycinnamaldehyde" "4-hydroxy-3-methoxycinnamic aldehyde" "coniferyl aldehyde") ("coniferyl aldehyde" "4-hydroxy-3-methoxycinnamaldehyde" "4-hydroxy-3-methoxycinnamic aldehyde" "coniferaldehyde")
CONIFERYL-ALCOHOL coniferyl alcohol ("4-hydroxy-3-methoxycinnamyl alcohol" "3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ol" "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" "γ-hydroxyisoeugenol" "coniferol" "E-coniferyl alcohol") ("coniferyl alcohol" "4-hydroxy-3-methoxycinnamyl alcohol" "3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ol" "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" "γ-hydroxyisoeugenol" "coniferol" "E-coniferyl alcohol")
CARBON-MONOXIDE carbon monoxide ("CO" "carbon monooxide") ("carbon monoxide" "carbon monooxide")
CANAVANINE L-canavanine ("canavanine" "2-amino-4-(guanidinooxy)butyrate" "2-amino-4-(guanidinooxy)butyric acid") ("canavanine" "L-canavanine" "2-amino-4-(guanidinooxy)butyrate" "2-amino-4-(guanidinooxy)butyric acid")
BISOHMYR-GLC lipid A disaccharide ("2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(β-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-β-phosphate" "2,3-bis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate" "2'-3'-diacyl-GlcN(β-1'-6)2,3-diacyl-GlcN-1-P" "2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate" "2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl 1-phosphate" "[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl]-(1 => 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl phosphate]" "tetraacyldisaccharide-1-phosphate") ("2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(β-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-β-phosphate" "2,3-bis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate" "2'-3'-diacyl-GlcN(β-1'-6)2,3-diacyl-GlcN-1-P" "2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate" "2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl 1-phosphate" "[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl]-(1 => 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl phosphate]")
APS adenosine 5'-phosphosulfate ("adenylyl-sulfate" "APS" "adenosine phosphosulfate" "adenosine 5'-sulphatophosphate") ("Adenosine 5'-phosphosulfate" "adenylyl-sulfate" "APS" "adenosine phosphosulfate" "adenosine 5'-sulphatophosphate")
AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione ("6-(1-D-ribitylamino)-5-amino-2,4-dihydroxypyrimidine" "6-(1-D-ribitylamino)-5-aminouracil" "ARP") ("6-(1-D-ribitylamino)-5-aminouracil" "6-(1-D-ribitylamino)-5-amino-2,4-dihydroxypyrimidine" "4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine" "4-(1-D-ribitylamino)-5-aminouracil" "compound 6")
AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE 6-hydroxymethyl-7,8-dihydropterin ("2-amino-4-hydroxy-6-hydroxymethyl dihydropteridin" "dihydropterin-CH2OH") ("dihydropterin-CH2OH" "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine")
ACETYLSERINE O-acetyl-L-serine ("O3-acetyl-L-serine" "acetylserine" "O-acetylserine") ("O3-acetyl-L-serine" "O3-acetyl-L-serine" "acetylserine" "O-acetylserine")
ACET acetate ("acetic acid" "ethanoic acid") ("acet" "acetic acid" "ethanoic acid")
8-AMINO-7-OXONONANOATE 7-keto-8-aminopelargonate ("8-amino-7-oxononanoate" "KAPA" "7-KAP") ("8-amino-7-oxononanoate" "7-KAP" "7-keto-8-aminopelargonate" "KAPA")
5-P-BETA-D-RIBOSYL-AMINE 5-phospho-β-D-ribosyl-amine ("5-P-β-D-ribosyl-amine" "PRA" "5-phosphoribosylamine") ("5-phospho-β-D-ribosyl-amine" "5-P-β-D-ribosyl-amine" "PRA" "5-phosphoribosylamine")
5-OXOPROLINE 5-oxoproline ("pyrrolidone-COO" "pyrrolidone-carboxylate" "L-5-pyrrolidone-2-carboxylic acid" "L-pyroglutamic acid" "5-oxo-L-proline" "pyroglutamic acid" "pyroglutamate" "5-pyrrolidone-2-carboxylic acid") ("L-5-pyrrolidone-2-carboxylic acid" "L-pyroglutamic acid" "5-oxo-L-proline" "pyroglutamic acid" "pyroglutamate" "5-pyrrolidone-2-carboxylic acid")
5-METHYLTHIOADENOSINE S-methyl-5'-thioadenosine ("methylthioadenosine" "5'-methylthioadenosine" "5'-S-methyl-5'-thioadenosine" "MTA" "S-methyl-adenosine") ("S-methyl-adenosine" "5'-S-methyl-5'-thioadenosine" "5'-Deoxy-5'-(methylthio)adenosine" "S-methyl-5'-thioadenosine" "methylthioadenosine" "5'-methylthioadenosine" "5'-S-methyl-5'-thioadenosine" "MTA" "S-methyl-adenosine")
5-HYDROXY-FERULIC-ACID 5-hydroxyferulate 5-hydroxy ferulic acid 5-hydroxy ferulate
4-COUMAROYLQUINATE trans-5-O-(4-coumaroyl)-D-quinate ("4-coumaroylquinate" "trans-(p-coumaroyl)-quinate" "trans-5-O-(4-coumaroyl)quinate") ("trans-5-O-(4-coumaroyl)quinate" "4-coumaroylquinate" "trans-(p-coumaroyl)-quinate" "trans-5-O-(4-coumaroyl)quinate")
3-HYDROXY-PROPIONATE 3-hydroxypropionate ("hydroxypropionate" "3-hydroxypropanoate" "β-hydroxypropionate" "3-hydroxypropanoic acid" "3-hydropropionic acid" "hydracrylic acid") ("hydroxypropionate" "3-Hydroxypropanoate" "β-hydroxypropionate" "3-Hydroxypropanoic acid" "3-Hydropropionic acid" "Hydracrylic acid")
3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P 3-deoxy-D-arabino-heptulosonate-7-phosphate ("3-deoxy-D-arabino-heptulosonic acid 7-phosphonate" "3-deoxy-D-arabino-heptulosonate-7-P" "3-deoxy-arabino-heptulosonate 7-phosphate" "3-deoxy-arabino-heptulosonate-7-P" "2-dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" "3-deoxy-D-arabino-hept-2-ulosonate-7-phosphate" "3-deoxy-arabino-heptulonate 7-phosphate" "DAHP") ("3-deoxy-D-arabino-heptulosonate-7-P" "3-deoxy-arabino-heptulosonate 7-phosphate" "3-deoxy-arabino-heptulosonate-7-P" "2-dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" "3-deoxy-D-arabino-hept-2-ulosonate-7-phosphate" "3-deoxy-arabino-heptulonate 7-phosphate")
3-CARBOXY-3-HYDROXY-ISOCAPROATE (2S)-2-isopropylmalate ("3-hydroxy-4-methyl-3-carboxypentanoate" "3-carboxy-3-hydroxy-4-methylpentanoate" "3-carboxy-3-hydroxy-isocaproate" "α-isopropylmalate") ("3-hydroxy-4-methyl-3-carboxypentanoate" "3-carboxy-3-hydroxy-4-methylpentanoate" "3-carboxy-3-hydroxy-isocaproate" "α-isopropylmalate" "(2S)-2-isopropylmalate")
3-5-ADP adenosine 3',5'-bisphosphate ("3',5'-ADP" "phosphoadenosine phosphate" "PAP") ("adenosine-3',5'-bisphosphate" "adenosine 3',5'-bisphosphate" "PAP" "phosphoadenosine phosphate" "3',5'-ADP")
2K-ADIPATE 2-oxoadipate ("2-ketoadipate" "α-ketoadipate" "2-keto-adipate" "2-oxohexanedionic acid") ("2-ketoadipate" "2-oxoadipate" "2-keto-adipate" "2-oxohexanedionic acid")
2K-4CH3-PENTANOATE 4-methyl-2-oxopentanoate ("2-keto-4-methyl-pentanoate" "2-oxoisocaproate" "2-oxo-4-methylpentanoate" "α-ketoisocaproate" "α-oxoisocaproate" "2-ketoisocaproate") ("2-keto-isocaproate" " 4-methyl-2-oxopentanoate" "2-oxoisocaproate" "2-keto-4-methyl-pentanoate" "4-methyl-2-oxopentanoate" "2-oxo-4-methylpentanoate" "α-ketoisocaproate" "α-oxoisocaproate")
2-KETOGLUTARATE 2-oxoglutarate ("ketoglutarate" "α-ketoglutarate" "2-oxoglutaric acid" "α-ketoglutaric acid" "α-oxoglutarate" "2-ketoglutaric acid" "2-ketoglutarate" "2-oxopentanedionic acid" "2-oxopentanedionate") ("2-ketoglutarate" "ketoglutarate" "2-oxoglutaric acid" "α-ketoglutaric acid" "α-oxoglutarate" "2-oxoglutarate" "2-ketoglutaric acid" "α-ketoglutarate" "2-oxopentanedionic acid" "2-oxopentanedionate")
2-KETO-ISOVALERATE 2-oxoisovalerate ("2-oxo-3-methylbutanoate" "3-methyl-2-oxobutanoate" "α-keto-isovaleric acid" "α-ketoisopentanoic acid" "α-keto-isovalerate" "α-oxoisovalerate" "α-ketovaline" "2-keto-isovalerate" "2-ketovaline" "α-keto-valine" "2-oxoisopentanoate" "2-keto-3-methylbutyric acid") ("2-oxo-3-methylbutanoate" "3-methyl-2-oxobutanoate" "α-keto-isovaleric acid" "α-ketoisopentanoic acid" "α-keto-isovalerate" "α-oxoisovalerate" "α-ketovaline" "2-oxoisovalerate" "2-ketovaline" "α-keto-valine" "2-oxoisopentanoate" "2-keto-3-methylbutyric acid")
2-HYDROXYDAIDZEIN 2'-hydroxydaidzein NIL 2',4',7-trihydroxyisoflavone
2-DEHYDROPANTOYL-LACTONE 2-dehydropantolactone ("2-oxopantoyl lactone" "2-dehydropantoyl lactone") ("2-dehydropantolactone" "2-oxopantoyl lactone" "2-dehydropantoyl lactone")
2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE (2R,3S)-3-isopropylmalate ("2-D-threo-hydroxy-3-carboxy-isocaproate" "3-carboxy-2-hydroxy-4-methylpentanoate" "β-isopropylmalate" "3-isopropylmalate") ("(2R,3S)-3-isopropylmalate" "2-D-threo-hydroxy-3-carboxy-isocaproate" "3-carboxy-2-hydroxy-4-methylpentanoate" "β-isopropylmalate")
5-L-GLUTAMYL-L-AMINO-ACID a 5-L-glutamyl-L-amino acid ("an L-γ-glutamyl-L-amino acid") ("L-γ-glutamyl-L-amino acid" "L-gamma-glutamyl-L-amino acid")
L-2-AMINO-ACID an L-2-amino-acid an L-Amino acid L-Amino acid
6-H-5-I-2-methylhexanoates a 6-hydroxy-5-isopropenyl-2-methylhexanoate a 6-hydroxyisoprop(en)ylmethylhexanoate NIL
Fatty-Acids a fatty acid ("a fatty acid anion" "free fatty acid") ("a fatty acid" "a fatty acidn-1" "RCH2CH2COOH" "a long-chain carboxylate" "A LONG-CHAIN FATTY ACID ANION" "A LONG-CHAIN ACID ANION" "A LONG-CHAIN CARBOXYLIC ACID" "fatty acid" "a fatty acid anion" "free fatty acid" "a long chain fatty acid" "Long-Chain-Fatty-Acids")
Aliphatic-Amines an aliphatic amine ("RCH2NH2" "RCH(2)NH(2)") ("aliphatic amine" "an aliphatic amine" "RCH2NH2" "RCH(2)NH(2)")
Aliphatic-Diamines an aliphatic diamine ("aliphatic diamine") ("an aliphatic diamine" "aliphatic diamine")
CPD-9973 an eIF5A deoxyhypusine ("a protein deoxyhypusine" "a protein N6-(4-aminobutyl)-L-lysine") ("deoxyhypusine" "protein N6-(4-aminobutyl)-L-lysine")
Amino-Acids-20 a standard α amino acid ("protein-building
amino acid" "protein-building
amino acid" "amino acid" "L-amino acid" "protein-building amino acid" "proteinogenic amino acid") ("protein-building
amino acid" "protein-building
amino acid" "protein-building
amino acid" "amino acid" "L-amino acid" "protein-building amino acid" "proteinogenic amino acid")
N-Carbamoyl-L-Amino-Acids an N-carbamoyl-L-2-amino acid ("an N-carbamoyl-L-amino acid") ("N-carbamoyl-L-amino acid" "an N-carbamoyl-L-amino acid")
ENZYME-S-SULFANYLCYSTEINE a protein-S-sulfanylcysteine NIL [enzyme]-S-sulfanylcysteine
EIF5A-LYSINE an eIF5A lysine an eIF5A-L-lysine translation initiation factor 5A
Beta-D-Glucuronides a β-D-glucuronoside ("a β-D-glucuronoside" "an acceptor β-D-glucuronoside" "a glucuronide") ("an acceptor-β-D-glucuronoside" "a β-D-glucuronide" "an acceptor β-D-glucuronoside" "a glucuronide")
Aldoses an aldose an aldose NIL
FRU D-fructose ("laevosan" "levugen" "laevoral" "fructosteril" "levulose" "fru" "fru-ring" "D-fructose-ring" "D-fructose") ("fructose" "laevosan" "levugen" "laevoral" "fructosteril" "levulose" "fru" "fru-ring" "D-fructose-ring" "D-fructose")
L-FUCOSE L-fucose ("fucose" "6-deoxy-L-galactose" "L-galactomethylose") ("α-L-fucopyranose" "fucose" "6-deoxy-L-galactose" "L-galactomethylose")
Xyloglucans a xylose/galactose/fucose xyloglucan a xyloglucan NIL
Levan a levan NIL 2,6-β-D-fructan
1-4-beta-D-Glucan a 1,4-β-D-glucan ("(1,4-β-D-glucosyl)(n)" "(1,4-β-D-glucosyl)(n+1)" "(1,4-β-D-glucosyl)(n-1)") ("14-β-D-glucosyln1" "(1,4-β-D-glucosyl)(n)" "(1,4-β-D-glucosyl)(n+1)" "(1,4-β-D-glucosyl)(n-1)")
1-4-alpha-D-galacturonosyl a homogalacturonan ("a 1,4-α-poly-D-galacturonate" "a 1,4-α-D-galacturonosyl") ("1,4-α-poly-D-galacturonate" "homogalacturonan")
Deoxy-Ribonucleosides a deoxynucleoside ("a 2'-deoxynucleoside" "a deoxyribonucleoside") ("deoxynucleoside" "a 2'-deoxynucleoside" "a deoxyribonucleoside")
Deoxy-Ribonucleoside-Diphosphates a 2'-deoxyribonucleoside diphosphate ("2'-deoxyribonucleoside diphosphate" "deoxynucleoside diphosphate" "deoxyribonucleoside diphosphate") ("a 2'-deoxyribonucleoside diphosphate" "2'-deoxyribonucleoside diphosphate" "deoxynucleoside diphosphate" "deoxyribonucleoside diphosphate")
Deoxy-Ribonucleoside-Monophosphates a 2'-deoxyribonucleoside monophosphate ("a 2'-deoxynucleoside 5'-phosphate" "a 2'-deoxynucleoside 5'-monophosphate" "a deoxyribonucleoside monophosphate" "a deoxynucleoside monophosphate" "a deoxynucleoside 5'-monophosphate") ("2'-deoxynucleoside 5'-monophosphate" "2'-deoxynucleoside 5'-phosphate" "a 2'-deoxynucleoside 5'-phosphate" "a 2'-deoxynucleoside 5'-monophosphate" "a deoxyribonucleoside monophosphate" "a deoxynucleoside monophosphate" "a deoxynucleoside 5'-monophosphate")
Deoxy-Ribonucleoside-Triphosphates a 2'-deoxyribonucleoside triphosphate ("a deoxynucleoside triphosphate") ("deoxynucleoside triphosphate" "a deoxynucleoside triphosphate")
Purine-Ribonucleosides a purine ribonucleoside ("nebularine" "purine riboside" "an N-D-ribosyl-purine") ("purine nucleoside" "A N-D-RIBOSYLPURINE" "nebularine" "purine riboside" "an N-D-ribosyl-purine")
METHYLENE-THF-GLU-N a 5,10-methylene-tetrahydrofolate ("methylene-H4PteGlu(n)" "methylene-THF(glu)n" "methylene-H4PteGlun" "methylene-tetrahydropteroylpolyglutamates") ("methylene-THF polyglutamates" "methylene-H4PteGlu(n)" "methylene-THF(glu)n" "methylene-H4PteGlun" "methylene-tetrahydropteroylpolyglutamates")
Acceptor an oxidized electron acceptor ("an acceptor" "an oxidized donor" "A") ("an acceptor" "oxidized donor" "oxidized electron acceptor" "an oxidized electron acceptor" "an oxidized donor" "A")
Donor-H2 a reduced electron acceptor ("reduced acceptor" "a reduced acceptor" "a donor" "A(H2)") ("a reduced acceptor" "donor" "reduced electron acceptor" "reduced acceptor" "a reduced electron acceptor" "a donor" "A(H2)")
Reduced-Quinones a hydroquinone ("a quinol" "a reduced quinone") ("a quinol" "a reduced quinone" "quinol")
Ubiquinols a ubiquinol ("a dihydroubiquinone" "a reduced ubiquinone" "a QH2") ("a QH2" "a reduced ubiquinone" "a dihydroubiquinone" "ubiquinols" "ubiquinol" "dihydroubiquinone" "reduced ubiquinone" "QH2")
Methylated-methyl-acceptors a methylated methyl acceptor a methylated methyl donor NIL
6-isopropenyl-3-methyloxepan-2-one a 6-isopropenyl-3-methyloxepan-2-one ("a 6-isopropenyl-3-methyl-2oxo-oxepanon" "an isoprop(en)ylmethyloxepan-2-one") ("a 6-isopropenyl-3-methyl-2oxo-oxepanon")
3-KETOACYL-COA 3-oxoacyl-CoA ("a 3-oxo-acyl-CoA" "RCOCH2CO-CoA" "a 3-ketoacyl-CoA" "β-ketoacyl-CoA") ("RCOCH2CO-CoA" "3-oxoacyl-CoA" "β-ketoacyl-CoA")
D2-ENOYL-COA a 2,3-dehydroacyl-CoA ("a Δ2-enoyl-CoA") ("a Δ2-enoyl-CoA" "RCH=CHCO-CoA" "2,3-dehydroacyl-CoA")
D-3-HYDROXYACYL-COA a (3R)-3-hydroxyacyl-CoA ("a D-3-hydroxyacyl-CoA" "an (R)-hydroxyacyl-CoA" "a cis-3-hydroxyacyl-CoA" "a 3-OH-acyl-CoA" "a 3-hydroxyacyl-CoA") ("a 3-hydroxyacyl-CoA" "a 3-OH-acyl-CoA" "a cis-3-hydroxyacyl-CoA" "an (R)-hydroxyacyl-CoA" "a D-3-hydroxyacyl-CoA" "(R)-3-hydroxyacyl-CoA" "(R)-hydroxyacyl-CoA" "cis-3-hydroxyacyl-CoA" "RCHOHCH2CO-CoA" "3-OH-acyl-CoA" "3-hydroxyacyl-CoA")
L-3-HYDROXYACYL-COA a (3S)-3-hydroxyacyl-CoA ("a (S)-3-hydroxyacyl-CoA" "a trans-3-hydroxyacyl-CoA" "a 3-OH-acyl-CoA" "a 3-hydroxyacyl-CoA" "an L-3-hydroxyacyl-CoA") ("an L-3-hydroxyacyl-CoA" "a 3-hydroxyacyl-CoA" "a 3-OH-acyl-CoA" "a trans-3-hydroxyacyl-CoA" "a (S)-3-hydroxyacyl-CoA" "(S)-3-hydroxyacyl-CoA" "trans-3-hydroxyacyl-CoA" "RCHOHCH2CO-CoA" "3-OH-acyl-CoA" "3-hydroxyacyl-CoA" "(3S)-3-hydroxyacyl-CoA")
TRANS-D2-ENOYL-COA a trans-2-enoyl-CoA ("trans-2,3-didehydroacyl-CoA" "trans-2,3-dehydroacyl-CoA" "trans-Δ2-enoyl-CoA" "trans-didehydroacyl-CoA") ("trans-Δ2-enoyl-CoA" "trans-2,3-dehydroacyl-CoA" "trans-2,3-didehydroacyl-CoA" "trans-2,3-didehydroacyl-CoA" "trans-2,3-dehydroacyl-CoA" "trans-Δ2-enoyl-CoA" "trans-didehydroacyl-CoA")
Chlorides a chloride ("RCl") ("a chloride" "RCl")
1-Acylglycero-Phosphocholines a 1-acyl-2-lyso-glycerophosphocholine ("a lyso-phosphatidylcholine" "a lysolecithin" "a 2-lysolecithin" "a 1-acyl-2-lyso-phosphatidylcholine" "an α'-acylglycerophosphocholine" "an L-2-lysolecithin" "a 1-acylglycerophosphocholine") ("L-1-lysolecithin" "α'-acylglycerophosphocholine" "1-lysophosphatidylcholine" "1-lysolecithin" "1-acyl-2-lyso-glycerophosphocholine" "a 1-acylglycero-3-phosphocholine" "2-Lysophosphatidylcholine" "a lyso-phosphatidylcholine" "a lysolecithin" "a 2-lysolecithin" "a 1-acyl-2-lyso-phosphatidylcholine" "an α'-acylglycerophosphocholine" "an L-2-lysolecithin" "a 1-acylglycerophosphocholine")
2-Acylglycero-Phosphocholines a 1-lyso-2-acyl-sn-glycero-3-phosphocholine ("a L-1-lysolecithin" "a 1-lysophosphatidylcholine" "a 1-lysolecithin" "a β-lysophosphatidylcholine" "a 2-acylglycerophosphocholine" "a 2-acyl-sn-glycero-3-phosphocholine") ("a 2-lysolecithin" "a L-2-lysolecithin" "a L-1-lysolecithin" "a 1-lysophosphatidylcholine" "a 1-lysolecithin" "a β-lysophosphatidylcholine" "a 2-acylglycerophosphocholine" "a 2-acyl-sn-glycero-3-phosphocholine")
ACYL-SN-GLYCEROL-3P a 1-acyl-sn-glycerol-3-phosphate ("a 2-lysophosphatidate" "an acyl-sn-glycerol-3P" "an acyl-sn-glycerol-3-phosphate") ("acyl-sn-glycerol-3-phosphate" "acyl-sn-glycerol-3P" "1-acyl-sn-glycerol-3-phosphate" "a 1-acyl-sn-glycerol-3-phosphate" "an acyl-sn-glycerol-3P" "an acyl-sn-glycerol-3-phosphate" "a 1-acyl-sn-glycerol-3P")
L-1-PHOSPHATIDYL-GLYCEROL an L-1-phosphatidyl-glycerol ("3-(3-sn-phosphatidyl)glycerol" "3(3-phosphatidyl-)glycerol" "1-phosphatidylglycerol" "phosphatidylglycerol") ("Phosphatidylglycerol (Ecoli)" "3-(3-sn-phosphatidyl)glycerol" "3(3-phosphatidyl-)glycerol" "1-phosphatidylglycerol" "phosphatidylglycerol")
L-PHOSPHATIDATE a 1,2-diacylglycerol-3-phosphate ("DGP" "diacylglycerol phosphate" "a 3-sn-phosphatidate" "a diacyl-glycerol-3p" "a diacyl-glycerol-p" "a diacylglycerol-3-phosphate" "a phosphatidic acid" "an L-phosphatidate" "a phosphatidate" "a 1,2-diacylglycerol-3-phosphate" "a phosphatidylglycerol") ("diacylglycerol-3-phosphate" "phosphatidate" "1,2-diacylglycerol-3-phosphate" "phosphatidic acid" "1,2-diacyl-sn-glycerol-3-phosphate" "diacyl-glycerol-p" "diacyl-glycerol-3p" "A 3-SN-phosphatidate" "L-phosphatidate" "phosphatidate (E.coli)" "a phosphatidylglycerol" "a 3-sn-phosphatidate" "a diacyl-glycerol-3p" "a diacyl-glycerol-p" "a 1,2-diacyl-sn-glycerol-3-phosphate" "a phosphatidic acid" "a 1,2-diacylglycerol-3-phosphate" "a phosphatidate" "a diacylglycerol-3-phosphate")
Rubbers rubber ("natural rubber" "cis-1,4-polyisoprene") ("cis-1,4-polyisoprene" "natural rubber" "cis-1,4-polyisoprene")
Ceramides a ceramide ("an N-acylsphingosine" "N-acylsphingosine" "a ceramide" "ceramide") NIL
SULFONATES an organosulfonate a sulfonate NIL
CPD-520 a quercetin ("quercetin" "3,5,7,3',4'-pentahydroflavone" "3,5,7,3',4'-pentahydroxyflavone") ("quercetin" "3,5,7,3',4'-pentahydroflavone" "3,5,7,3',4'-Pentahydroxyflavone")
1-Hydroxy-2-oxolimonenes a 1-hydroxy-2-oxolimonene a 1-hydroxymenth-8-en-2-one NIL
3-Isopropenyl-4H-hexano-lactones a 3-isopropenyl-4-hydroxy-hexano-6-lactone ("a 7-hydroxy-4-isoprenyl-7-methyl-2-oxo-oxepanone" "a 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one") ("a 7-hydroxy-4-isoprenyl-7-methyl-2-oxo-oxepanone")
964 Compounds have differences in slot DBLINKS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PYRIDOXINE-5P pyridoxine-5'-phosphate ((PUBCHEM "24794348" NIL |taltman| 3451921010 NIL NIL) (CHEBI "28803" NIL |kothari| 3435425480 NIL NIL) (CAS "447-05-2" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00627" NIL |kr| 3346617701 NIL NIL)) ((CAS "447-05-2" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00627" NIL |kr| 3346617701 NIL NIL))
PYRIDOXINE pyridoxine ((CHEBI "16709" NIL |taltman| 3452363525 NIL NIL) (PUBCHEM "1054" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00314" NIL |kr| 3346617701 NIL NIL) (CAS "65-23-6")) ((LIGAND-CPD "C00314" NIL |kr| 3346617701 NIL NIL) (CAS "65-23-6"))
PYRIDOXAMINE-5P pyridoxamine 5'-phosphate ((PUBCHEM "25246271" NIL |taltman| 3451921010 NIL NIL) (CAS "529-96-4" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00647" NIL |kr| 3346617699 NIL NIL)) ((CAS "529-96-4" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00647" NIL |kr| 3346617699 NIL NIL))
PYRIDOXAMINE pyridoxamine ((PUBCHEM "25245492" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00534" NIL |kr| 3346617699 NIL NIL) (CAS "85-87-0")) ((LIGAND-CPD "C00534" NIL |kr| 3346617699 NIL NIL) (CAS "85-87-0"))
PYRIDOXAL pyridoxal ((CHEBI "17310" NIL |taltman| 3452363530 NIL NIL) (PUBCHEM "1050" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00250" NIL |kr| 3346617700 NIL NIL) (CAS "66-72-8")) ((LIGAND-CPD "C00250" NIL |kr| 3346617700 NIL NIL) (CAS "66-72-8"))
THIAMINE thiamin ((CHEBI "18385" NIL |taltman| 3452363541 NIL NIL) (PUBCHEM "1130" NIL |taltman| 3448034169 NIL NIL) (CAS "67-03-8" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00378" NIL |kr| 3346617699 NIL NIL) (CAS "59-43-8")) ((CAS "67-03-8" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00378" NIL |kr| 3346617699 NIL NIL) (CAS "59-43-8"))
RIBOFLAVIN riboflavin ((PUBCHEM "122171" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00255" NIL |kaipa| 3311532642 NIL NIL) (CAS "83-88-5")) ((PUBCHEM "6759" NIL |keseler| 3368390651 NIL NIL) (PUBCHEM "6759" NIL |keseler| 3368390603 NIL NIL) (LIGAND-CPD "C00255" NIL |kaipa| 3311532642 NIL NIL) (CAS "83-88-5"))
NIACINE nicotinate ((CHEBI "32544" NIL |taltman| 3452363569 NIL NIL) (PUBCHEM "937" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00253" NIL |kaipa| 3311532641 NIL NIL) (CAS "59-67-6")) ((LIGAND-CPD "C00253" NIL |kaipa| 3311532641 NIL NIL) (CAS "59-67-6"))
NIACINAMIDE nicotinamide ((CHEBI "17154" NIL |taltman| 3452363521 NIL NIL) (PUBCHEM "936" NIL |taltman| 3448034169 NIL NIL) (KNAPSACK "C00000209" NIL |achi1| 3445698172 NIL NIL) (LIGAND-CPD "C00153" NIL |kaipa| 3311532641 NIL NIL) (CAS "98-92-0")) ((LIGAND-CPD "C00153" NIL |kaipa| 3311532641 NIL NIL) (CAS "98-92-0"))
BIOTIN biotin ((PUBCHEM "6560210" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00120" NIL |kaipa| 3311532642 NIL NIL) (CAS "58-85-5")) ((LIGAND-CPD "C00120" NIL |kaipa| 3311532642 NIL NIL) (CAS "58-85-5"))
ASCORBATE L-ascorbate ((CHEBI "38290" NIL |caspi| 3459695710 NIL NIL) (KNAPSACK "C00001179" NIL |dreher| 3445106165 NIL NIL) (PUBCHEM "25200374" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00072" NIL |kr| 3346617701 NIL NIL) (CAS "50-81-7")) ((PUBCHEM "25200374" NIL |taltman| 3451921010 NIL NIL) (KNAPSACK "C00001179" NIL |dreher| 3445106165 NIL NIL) (LIGAND-CPD "C00072" NIL |kr| 3346617701 NIL NIL) (CAS "50-81-7"))
OXOPENTENOATE 2-oxopentenoate ((CHEBI "11641" NIL |taltman| 3452363189 NIL NIL) (PUBCHEM "9543147" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00596" NIL |kr| 3346617700 NIL NIL) (CAS "159694-16-3") (UM-BBD-CPD "c0102" NIL |kawakami| 3278869950 NIL NIL)) ((LIGAND-CPD "C00596" NIL |kr| 3346617700 NIL NIL) (CAS "159694-16-3") (LIGAND-CPD "c00596" NIL |kawakami| 3278869950 NIL NIL) (UM-BBD-CPD "c0102" NIL |kawakami| 3278869950 NIL NIL))
ZYMOSTEROL zymosterol ((PUBCHEM "25244184" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05437" NIL |sreddy| 3295641659 NIL NIL) (CAS "128-33-6")) ((LIGAND-CPD "C05437" NIL |sreddy| 3295641659 NIL NIL) (CAS "128-33-6"))
LANOSTEROL lanosterol ((LIGAND-CPD "C01724" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200754" NIL |taltman| 3448034169 NIL NIL) (CAS "79-63-0")) ((CAS "79-63-0"))
CPD-8135 crinosterol (PUBCHEM 25244148 NIL taltman 3451921010 NIL NIL) NIL
CPD-4702 4α-carboxy-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25202998 NIL taltman 3448034169 NIL NIL) NIL
CPD-4580 4α-formyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25202461 NIL taltman 3448034169 NIL NIL) NIL
CPD-4579 4α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25202625 NIL taltman 3448034169 NIL NIL) NIL
CPD-4577 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol ((LIGAND-CPD "C15808" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202087" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-4576 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25200700 NIL taltman 3448034169 NIL NIL) NIL
CPD-4575 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25203290 NIL taltman 3448034169 NIL NIL) NIL
CPD-4573 4,4-dimethyl-14α-formyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25203567 NIL taltman 3448034169 NIL NIL) NIL
CPD-4568 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol (PUBCHEM 25203120 NIL taltman 3448034169 NIL NIL) NIL
5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL 5α-cholesta-7,24-dien-3β-ol ((LIGAND-CPD "C05439" NIL |kothari| 3453133742 NIL NIL) (PUBCHEM "25200537" NIL |taltman| 3448034169 NIL NIL)) NIL
44-DIMETHYL-CHOLESTA-812-24-TRIENOL 4,4-dimethyl-5-α-cholesta-8,14,24-trien-3-β-ol ((LIGAND-CPD "C11455" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25203434" NIL |taltman| 3448034169 NIL NIL)) NIL
44-DIMETHYL-824-CHOLESTADIENOL 4,4-dimethylzymosterol ((CHEBI "18364" NIL |kothari| 3456244802 NIL NIL) (LIGAND-CPD "C05108" NIL |kothari| 3456244802 NIL NIL) (PUBCHEM "25202205" NIL |taltman| 3448034169 NIL NIL)) NIL
4-METHYL-824-CHOLESTADIENOL 4-α-methylzymosterol ((LIGAND-CPD "C05103" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25202272" NIL |taltman| 3448034169 NIL NIL)) NIL
EPISTEROL episterol ((CHEBI "50586" NIL |kothari| 3456245853 NIL NIL) (LIGAND-CPD "C15777" NIL |kothari| 3456245853 NIL NIL) (PUBCHEM "25200387" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-708 campest-4-en-3β-ol ((LIGAND-CPD "C15784" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203683" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-706 24-methylenecholesterol ((PUBCHEM "23724573" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C15781" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15781" NIL |kr| 3410284649 NIL NIL))
CPD-700 5-dehydro episterol ((LIGAND-CPD "C15780" NIL |taltman| 3452530007 NIL NIL) (PUBCHEM "23724572" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-696 24-methylenecycloartenol ((LIGAND-CPD "C08830" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245118" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4581 5α-cholesta-8,24-dien-3-one (PUBCHEM 25203842 NIL taltman 3448034169 NIL NIL) NIL
CPD-4578 3-keto-4-methylzymosterol ((LIGAND-CPD "C15816" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201287" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-4101 24-methylenelophenol ((LIGAND-CPD "C11522" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25201809" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-4081 4α-methylfecosterol ((LIGAND-CPD "C15776" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202325" NIL |taltman| 3448034169 NIL NIL)) NIL
ALPHA-METHYL-5-ALPHA-ERGOSTA (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol ((PUBCHEM "25203414" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11508" NIL |sreddy| 3297800382 NIL NIL)) ((LIGAND-CPD "C11508" NIL |sreddy| 3297800382 NIL NIL))
CPD-7109 4-prenylphlorisovalerophenone (PUBCHEM 25200610 NIL taltman 3448034169 NIL NIL) NIL
CPD-7107 diprenylphlorisobutyrophenone (PUBCHEM 25203729 NIL taltman 3448034169 NIL NIL) NIL
CPD-7105 diprenylphlorisovalerophenone (PUBCHEM 25203000 NIL taltman 3448034169 NIL NIL) NIL
CPD-9635 hyperforin (PUBCHEM 22969133 NIL taltman 3448034169 NIL NIL) (PUBCHEM 441298 NIL anuradha 3412018611 NIL NIL)
CPD-4187 7-dehydro-cholesterol ((LIGAND-CPD "C01164" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201813" NIL |taltman| 3448034169 NIL NIL) (CAS "434-16-2")) ((CAS "434-16-2"))
CPD-4186 lathosterol ((LIGAND-CPD "C01189" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202178" NIL |taltman| 3448034169 NIL NIL) (CAS "80-99-9")) ((CAS "80-99-9") (PUBCHEM "65728" NIL |hopkinso| 3317145682 NIL NIL))
CPD-4162 stigmasterol ((LIGAND-CPD "C05442" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245939" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4161 brassicasterol ((LIGAND-CPD "C08813" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244475" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-4143 sitosterol ((LIGAND-CPD "C01753" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201437" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-4142 Δ24-25-sitosterol (PUBCHEM 25201027 NIL taltman 3448034169 NIL NIL) NIL
CPD-4141 24-methyldesmosterol (PUBCHEM 25203608 NIL taltman 3448034169 NIL NIL) NIL
CPD-4127 isofucosterol ((LIGAND-CPD "C08821" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244964" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4126 5-dehydroavenasterol ((PUBCHEM "23724575" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15783" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C15783" NIL |kr| 3410284650 NIL NIL))
CPD-4125 avenasterol ((LIGAND-CPD "C15782" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245230" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4124 24-ethylidenelophenol ((LIGAND-CPD "C11523" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245448" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-7424 9'-cis-neoxanthin ((CHEBI "35306" NIL |taltman| 3452363218 NIL NIL) (PUBCHEM "5282217" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C13431" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C13431" NIL |kr| 3410284649 NIL NIL))
CPD1F-4 C25-allenic-apo-aldehyde ((LIGAND-CPD "C14044" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245424" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD1F-135 trans-neoxanthin ((PUBCHEM "25244234" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C08606" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C08606" NIL |kr| 3410284649 NIL NIL))
CPD1F-133 violaxanthin ((PUBCHEM "12358664" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C08614" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C08614" NIL |kr| 3410284650 NIL NIL))
CPD1F-131 antheraxanthin ((PUBCHEM "25244322" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C08579" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C08579" NIL |kr| 3410284650 NIL NIL))
CPD1F-130 zeaxanthin ((CHEBI "27547" NIL |taltman| 3452363315 NIL NIL) (PUBCHEM "5280899" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06098" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C06098" NIL |kr| 3410284649 NIL NIL))
PHYTOENE phytoene ((CHEBI "8191" NIL |taltman| 3452363287 NIL NIL) (PUBCHEM "5280784" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05413" NIL |kr| 3410284649 NIL NIL) (CAS "540-04-5")) ((LIGAND-CPD "C05413" NIL |kr| 3410284649 NIL NIL) (CAS "540-04-5"))
NEUROSPORENE neurosporene ((CHEBI "16833" NIL |taltman| 3452363592 NIL NIL) (PUBCHEM "5280789" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05431" NIL |kr| 3410284650 NIL NIL)) ((PUBCHEM "5280789" NIL |caspi| 3407181095 NIL NIL) (LIGAND-CPD "C05431" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "164636" NIL |hopkinso| 3319479853 NIL NIL))
CPD1F-98 ζ-carotene ((CHEBI "28068" NIL |taltman| 3452363289 NIL NIL) (PUBCHEM "5280788" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05430" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C05430" NIL |kr| 3410284649 NIL NIL))
CPD1F-129 β-carotene ((CHEBI "17579" NIL |taltman| 3452363572 NIL NIL) (PUBCHEM "5280489" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02094" NIL |kr| 3410284649 NIL NIL) (CAS "7235-40-7")) ((LIGAND-CPD "C02094" NIL |kr| 3410284649 NIL NIL) (CAS "7235-40-7"))
CPD1F-114 trans-lycopene ((CHEBI "15948" NIL |taltman| 3452363570 NIL NIL) (PUBCHEM "446925" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05432" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C05432" NIL |kr| 3410284649 NIL NIL))
CPD-7408 phytofluene ((CHEBI "28129" NIL |taltman| 3452363288 NIL NIL) (PUBCHEM "6436722" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05414" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05414" NIL |kr| 3410284650 NIL NIL))
CPD-1909 (-)-menthone ((CHEBI "15410" NIL |taltman| 3452363528 NIL NIL) (PUBCHEM "26447" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00843" NIL |kr| 3410284650 NIL NIL) (NCI "113134") (CAS "14073-97-3") (CAS "10458-14-7")) ((NCI "113134") (CAS "14073-97-3") (CAS "10458-14-7"))
PHYTYL-PYROPHOSPHATE phytyl diphosphate ((LIGAND-CPD "C05427" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244831" NIL |taltman| 3451921010 NIL NIL)) NIL
ENT-COPALYL-DIPHOSPHATE ent-copalyl diphosphate ((PUBCHEM "25243968" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06089" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C06089" NIL |kr| 3410284649 NIL NIL))
CPD1F-136 ent-7-α-hydroxykaurenoate ((PUBCHEM "25200352" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11875" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C11875" NIL |kr| 3410284650 NIL NIL))
CPD1F-132 ent-kaurenoate ((PUBCHEM "25200785" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11874" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C11874" NIL |kr| 3410284650 NIL NIL))
CPD1F-128 ent-kaur-16-ene ((LIGAND-CPD "C06090" NIL |taltman| 3459474374 NIL NIL) (CHEBI "15415" NIL |taltman| 3452363444 NIL NIL) (PUBCHEM "11966109" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-9836 scoparone ((LIGAND-CPD "C09311" NIL |taltman| 3452530546 NIL NIL) (PUBCHEM "8417" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-9831 isoscopoletin (PUBCHEM 69894 NIL taltman 3448034169 NIL NIL) NIL
CPD-9828 herniarin ((LIGAND-CPD "C09268" NIL |taltman| 3452530547 NIL NIL) (CHEBI "5679" NIL |taltman| 3452362804 NIL NIL) (PUBCHEM "10748" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-9827 ayapin (PUBCHEM 3083597 NIL taltman 3448034169 NIL NIL) NIL
CPD-8191 marmesin ((CHEBI "6695" NIL |taltman| 3452362940 NIL NIL) (PUBCHEM "334704" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09276" NIL |kr| 3410284649 NIL NIL)) ((PUBCHEM "334704" NIL |Tom Walk| 3368911232 NIL NIL))
CPD-8186 umbelliferone ((CHEBI "27510" NIL |taltman| 3452363540 NIL NIL) (PUBCHEM "5281426" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09315" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C09315" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "5281426" NIL |Tom Walk| 3368907197 NIL NIL))
CPD-8097 esculetin ((PUBCHEM "5281416" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09263" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C09263" NIL |kr| 3410284650 NIL NIL))
CPD-7418 coumarinate ((CHEBI "47921" NIL |taltman| 3452362993 NIL NIL) (PUBCHEM "21158468" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05838" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05838" NIL |kr| 3410284650 NIL NIL))
CPD-7417 cis-coumarinic acid-β-D-glucoside (PUBCHEM 25245525 NIL taltman 3451921009 NIL NIL) NIL
COUMARIN coumarin ((CHEBI "28794" NIL |taltman| 3452363451 NIL NIL) (PUBCHEM "323" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05851" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05851" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "323" NIL |Tom Walk| 3370884046 NIL NIL))
COUMARATE 4-coumarate ((CHEBI "32373" NIL |taltman| 3452437822 NIL NIL) (PUBCHEM "5288519" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00811" NIL |kr| 3410284649 NIL NIL) (CAS "7400-08-0")) ((LIGAND-CPD "C00811" NIL |kr| 3410284649 NIL NIL) (CAS "7400-08-0"))
BERGAPTOL bergaptol ((CHEBI "17377" NIL |taltman| 3452363454 NIL NIL) (PUBCHEM "5280371" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00758" NIL |kr| 3410284649 NIL NIL) (NCI "341958") (CAS "486-60-2")) ((LIGAND-CPD "C00758" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "5280371" NIL |Tom Walk| 3368910929 NIL NIL) (NCI "341958") (CAS "486-60-2"))
2-COUMARATE 2-coumarate ((CHEBI "12875" NIL |taltman| 3452437636 NIL NIL) (PUBCHEM "6201201" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-8098 cis-caffeate ((CHEBI "17395" NIL |kothari| 3454692404 NIL NIL) (PUBCHEM "1549111" NIL |kothari| 3454692404 NIL NIL) (LIGAND-CPD "C01481" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C01481" NIL |kr| 3410284649 NIL NIL))
CPD-8096 3,4,6-trihydroxy-cis-cinnamate (PUBCHEM 25243999 NIL taltman 3451921010 NIL NIL) NIL
CPD-8095 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone (PUBCHEM 25245891 NIL taltman 3451921009 NIL NIL) NIL
CPD-8094 3-(2-propenoic acid)-o-benzoquinone (PUBCHEM 25245497 NIL taltman 3451921009 NIL NIL) NIL
1-O-SINAPOYL-BETA-D-GLUCOSE 1-O-sinapoyl-β-D-glucose ((LIGAND-CPD "C01175" NIL |taltman| 3452530589 NIL NIL) (CHEBI "16546" NIL |taltman| 3452363520 NIL NIL) (PUBCHEM "5280406" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "5280406" NIL |hartmut| 3373665888 NIL NIL) (PUBCHEM "439429" NIL |hopkinso| 3317068667 NIL NIL) (PUBCHEM "439429" NIL |hopkinso| 3317068742 NIL NIL))
3-METHYLTHIOPROPYL-GLUCOSINOLATE 3-methylthiopropyl-glucosinolate (PUBCHEM 25244538 NIL taltman 3451921010 NIL NIL) NIL
3-HYDROXYPROPYL-GLUCOSINOLATE 3-hydroxypropyl-glucosinolate (PUBCHEM 25245521 NIL taltman 3451921009 NIL NIL) NIL
3-BENZOYLOXYPROPYL-GLUCOSINOLATE 3-benzoyloxypropyl-glucosinolate (PUBCHEM 25244201 NIL taltman 3451921010 NIL NIL) NIL
2-PROPENYL-GLUCOSINOLATE 2-propenyl-glucosinolate (PUBCHEM 25244766 NIL taltman 3451921010 NIL NIL) NIL
CPD-3141 genistein ((CHEBI "28088" NIL |kothari| 3454680579 NIL NIL) (LIGAND-CPD "C06563" NIL |kothari| 3454680579 NIL NIL) (PUBCHEM "25201420" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD1F-437 quercetin-3-glucoside ((PUBCHEM "25203368" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05623" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05623" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "25203368" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "5280804" NIL |Tom Walk| 3370883855 NIL NIL))
NARINGENIN-CMPD naringenin ((PUBCHEM "25244584" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00509" NIL |kr| 3410284649 NIL NIL) (CAS "480-41-1")) ((LIGAND-CPD "C00509" NIL |kr| 3410284649 NIL NIL) (CAS "480-41-1"))
CPD-7214 3',4',5'-pentahydroxyflavanone (PUBCHEM 25202110 NIL taltman 3448034169 NIL NIL) NIL
CPD-6994 eriodictyol (PUBCHEM 25200419 NIL taltman 3448034169 NIL NIL) NIL
CPD-7630 epicatechin ((CHEBI "28466" NIL |taltman| 3452363184 NIL NIL) (PUBCHEM "72276" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09727" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C09727" NIL |kr| 3410284649 NIL NIL))
CPD-10413 epiafzelechin ((LIGAND-CPD "C12128" NIL |taltman| 3452530073 NIL NIL) (PUBCHEM "443639" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-10411 epigallocatechin ((LIGAND-CPD "C12136" NIL |taltman| 3452530205 NIL NIL) (CHEBI "42255" NIL |taltman| 3452363067 NIL NIL) (PUBCHEM "72277" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-1962 afzelechin (PUBCHEM 9943440 NIL taltman 3448034169 NIL NIL) NIL
CPD-1961 catechin ((CHEBI "15600" NIL |taltman| 3452363572 NIL NIL) (PUBCHEM "9064" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C06562" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C06562" NIL |kr| 3410284649 NIL NIL))
CPD-10358 gallocatechin ((LIGAND-CPD "C12127" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "12309543" NIL |taltman| 3448034169 NIL NIL)) NIL
LEUCOPELARGONIDIN-CMPD leucopelargonidin ((LIGAND-CPD "C03648" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "3286789" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-7088 leucodelphinidin (PUBCHEM 3081374 NIL taltman 3448034169 NIL NIL) NIL
CPD-590 leucocyanidin ((CHEBI "11412" NIL |taltman| 3452363353 NIL NIL) (PUBCHEM "440833" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05906" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05906" NIL |kr| 3410284650 NIL NIL))
CPD-7148 pelargonidin-3-O-rutinoside-5-O-β-D-glucoside (LIGAND-CPD C12645 NIL kothari 3452952728 NIL NIL) NIL
CPD-7144 pelargonidin-3-O-rutinoside (LIGAND-CPD C12644 NIL kothari 3452949825 NIL NIL) NIL
CPD1F-766 cyanidin-3-O-β-D-glucoside ((PUBCHEM "25244576" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C08604" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C08604" NIL |kr| 3410284649 NIL NIL))
PELARGONIDIN-3-GLUCOSIDE-CMPD pelargonidin-3-O-β-D-glucoside ((LIGAND-CPD "C12137" NIL |kothari| 3452951144 NIL NIL) (CHEBI "31967" NIL |kothari| 3452951144 NIL NIL)) NIL
PELARGONIDIN-CMPD pelargonidin ((LIGAND-CPD "C05904" NIL |kothari| 3452953180 NIL NIL) (PUBCHEM "440832" NIL |kothari| 3452953180 NIL NIL) (CAS "134-04-3")) ((CAS "134-04-3"))
CPD-7090 delphinidin ((PUBCHEM "25203213" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05908" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C05908" NIL |kr| 3410284649 NIL NIL))
CPD-591 cyanidin ((PUBCHEM "25202542" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05905" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05905" NIL |kr| 3410284650 NIL NIL))
CPD-8890 betanidin quinone (PUBCHEM 25246300 NIL taltman 3451921009 NIL NIL) NIL
CPD-8653 betanidin ((PUBCHEM "15403302" NIL |kothari| 3454693533 NIL NIL) (CHEBI "3079" NIL |kothari| 3454693470 NIL NIL) (LIGAND-CPD "
C08539" NIL |kothari| 3454693470 NIL NIL)) ((PUBCHEM "6451365" NIL |hartmut| 3373040470 NIL NIL))
CPD-7104 phlorisobutyrophenone (PUBCHEM 5326317 NIL taltman 3448034169 NIL NIL) NIL
CPD-4443 cis-zeatin riboside monophosphate ((LIGAND-CPD "C16441" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244062" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-4442 cis-zeatin riboside ((LIGAND-CPD "C16449" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "5354008" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-4441 cis-zeatin ((CHEBI "46570" NIL |taltman| 3452363046 NIL NIL) (PUBCHEM "688597" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15545" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15545" NIL |kr| 3410284649 NIL NIL))
3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN phlorisovalerophenone ((CHEBI "15951" NIL |taltman| 3452363495 NIL NIL) (PUBCHEM "441269" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C07350" NIL |kr| 3410284649 NIL NIL)) ((PUBCHEM "441269" NIL |hopkinso| 3317071943 NIL NIL))
HSCN thiocyanate ((CHEBI "18022" NIL |taltman| 3452363572 NIL NIL) (PUBCHEM "9322" NIL |taltman| 3451921010 NIL NIL) (CAS "463-56-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C01755" NIL |kr| 3346617701 NIL NIL)) ((CAS "463-56-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C01755" NIL |kr| 3346617701 NIL NIL))
CPD-7671 methanethiol ((CHEBI "16007" NIL |taltman| 3452363496 NIL NIL) (PUBCHEM "878" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00409" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00409" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "878" NIL |caspi| 3359471557 NIL NIL))
CPD-239 cysteamine ((PUBCHEM "3799953" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01678" NIL |kr| 3410284649 NIL NIL) (CAS "60-23-1")) ((LIGAND-CPD "C01678" NIL |kr| 3410284649 NIL NIL) (CAS "60-23-1"))
THZ-P 4-methyl-5-(β-hydroxyethyl)thiazole phosphate ((PUBCHEM "25245616" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04327" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C04327" NIL |kr| 3346617701 NIL NIL))
THZ 4-methyl-5-(β-hydroxyethyl)thiazole ((CHEBI "17957" NIL |taltman| 3452363478 NIL NIL) (PUBCHEM "1136" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04294" NIL |kr| 3346617699 NIL NIL) (CAS "137-00-8")) ((LIGAND-CPD "C04294" NIL |kr| 3346617699 NIL NIL) (CAS "137-00-8"))
S-HYDROXYMETHYLGLUTATHIONE S-hydroxymethylglutathione ((PUBCHEM "25244017" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C14180" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C14180" NIL |kr| 3410284649 NIL NIL))
CPD-9280 ethiin ((PUBCHEM "25202259" NIL |taltman| 3448034169 NIL NIL)) ((PUBCHEM "25202259" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "146416" NIL |anuradha| 3402247788 NIL NIL))
CPD-9269 alliin ((PUBCHEM "25200619" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C08265" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C08265" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "25200619" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "9576089" NIL |anuradha| 3402234369 NIL NIL))
CPD-7670 dimethylsulfide ((CHEBI "17437" NIL |taltman| 3452363496 NIL NIL) (PUBCHEM "1068" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00580" NIL |kr| 3346617699 NIL NIL) (CAS "75-18-3")) ((PUBCHEM "1068" NIL |caspi| 3359470972 NIL NIL) (LIGAND-CPD "C00580" NIL |kr| 3346617699 NIL NIL) (CAS "75-18-3"))
CPD-397 S-methyl-L-methionine ((PUBCHEM "7098638" NIL |taltman| 3451921010 NIL NIL) (CAS "4289-98-9" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C03172" NIL |kr| 3346617700 NIL NIL) (CAS "4727-40-6")) ((CAS "4289-98-9" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C03172" NIL |kr| 3346617700 NIL NIL) (CAS "4727-40-6"))
CPD-7016 7-hydroxy-chlorophyll a (PUBCHEM 25245059 NIL taltman 3451921009 NIL NIL) NIL
CPD-7015 7-hydroxy-chlorophyllide a (PUBCHEM 25244035 NIL taltman 3451921010 NIL NIL) NIL
CPD-7014 chlorophyllide b (PUBCHEM 25245000 NIL taltman 3451921009 NIL NIL) NIL
CPD-7006 tetrahydrogeranylgeranyl-chlorophyll a (PUBCHEM 25245863 NIL taltman 3451921009 NIL NIL) NIL
CPD-7005 geranylgeranyl-chlorophyll a (PUBCHEM 25244764 NIL taltman 3451921010 NIL NIL) NIL
CPD-7004 dihydrogeranylgeranyl-chlorophyll a (PUBCHEM 25245376 NIL taltman 3451921009 NIL NIL) NIL
131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PUBCHEM 25244247 NIL taltman 3451921010 NIL NIL) NIL
13-HYDROXY-MAGNESIUM-PROTOPORP 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester (PUBCHEM 25246262 NIL taltman 3451921009 NIL NIL) NIL
NITROGEN-MOLECULE N2 ((CHEBI "17997" NIL |taltman| 3452363495 NIL NIL) (PUBCHEM "947" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00697" NIL |kr| 3410284649 NIL NIL) (CAS "7727-37-9")) ((CAS "7727-37-9"))
NITRIC-OXIDE nitric oxide ((PUBCHEM "945" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00533" NIL |kr| 3346617699 NIL NIL) (CAS "10102-43-9")) ((LIGAND-CPD "C00533" NIL |kr| 3346617699 NIL NIL) (CAS "10102-43-9"))
HCN hydrogen cyanide ((CHEBI "18407" NIL |taltman| 3452363289 NIL NIL) (PUBCHEM "768" NIL |taltman| 3448034169 NIL NIL) (CAS "57-12-5" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C01326" NIL |kr| 3346617700 NIL NIL)) ((KNAPSACK "C00007569" NIL |achi1| 3445698169 NIL NIL) (PUBCHEM "768" NIL |taltman| 3448034169 NIL NIL) (CHEBI "18407" NIL |taltman| 3452363289 NIL NIL) (CAS "57-12-5" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C01326" NIL |kr| 3346617700 NIL NIL))
CPD-10276 2-hydroxy-2-methylbutyronitrile (PUBCHEM 97823 NIL taltman 3448034169 NIL NIL) NIL
DIHYDROSIROHYDROCHLORIN precorrin-2 ((PUBCHEM "25245987" NIL |taltman| 3451921010 NIL NIL) (CAS "82542-92-5" NIL |keseler| 3440190353 NIL NIL) (LIGAND-CPD "C02463" NIL |kr| 3346617699 NIL NIL)) ((CAS "65207-12-7" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C02463" NIL |kr| 3346617699 NIL NIL))
CPD-9038 precorrin-1 ((PUBCHEM "25245954" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15527" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15527" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "11954200" NIL |caspi| 3386017332 NIL NIL))
SIROHEME siroheme ((PUBCHEM "3491290" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00748" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C00748" NIL |kr| 3346617700 NIL NIL))
PROTOHEME protoheme IX ((CHEBI "17627" NIL |taltman| 3452363577 NIL NIL) (PUBCHEM "4973" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00032" NIL |kr| 3346617699 NIL NIL) (CAS "14875-96-8")) ((LIGAND-CPD "C00032" NIL |kr| 3346617699 NIL NIL) (CAS "14875-96-8"))
HEME_O heme o (PUBCHEM 25244420 NIL taltman 3451921010 NIL NIL) NIL
UROPORPHYRINOGEN-III uroporphyrinogen-III ((PUBCHEM "25202645" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01051" NIL |kr| 3346617700 NIL NIL) (CAS "1976-85-8")) ((LIGAND-CPD "C01051" NIL |kr| 3346617700 NIL NIL) (CAS "1976-85-8"))
PROTOPORPHYRIN_IX protoporphyrin IX ((PUBCHEM "25246109" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02191" NIL |kr| 3346617699 NIL NIL) (CAS "553-12-8")) ((KNAPSACK "C00007370" NIL |achi1| 3445698172 NIL NIL) (LIGAND-CPD "C02191" NIL |kr| 3346617699 NIL NIL) (CAS "553-12-8"))
PROTOPORPHYRINOGEN protoporphyrinogen IX ((PUBCHEM "20849104" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01079" NIL |kr| 3346617700 NIL NIL) (CAS "7412-77-3")) ((LIGAND-CPD "C01079" NIL |kr| 3346617700 NIL NIL) (CAS "7412-77-3"))
MG-PROTOPORPHYRIN-MONOMETHYL-ESTER Mg-protoporphyrin monomethyl ester ((LIGAND-CPD "C04536" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245663" NIL |taltman| 3451921009 NIL NIL)) NIL
MG-PROTOPORPHYRIN Mg-protoporphyrin ((LIGAND-CPD "C03516" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244627" NIL |taltman| 3451921010 NIL NIL)) ((KNAPSACK "C00007369" NIL |achi1| 3445698171 NIL NIL))
CPD-7063 red chlorophyll catabolite (PUBCHEM 25244455 NIL taltman 3451921010 NIL NIL) NIL
SIROHYDROCHLORIN sirohydrochlorin ((PUBCHEM "25245154" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05778" NIL |kr| 3346617699 NIL NIL) (CAS "65207-12-7")) ((LIGAND-CPD "C05778" NIL |kr| 3346617699 NIL NIL) (CAS "65207-12-7"))
CHLOROPHYLLIDE-A chlorophyllide a (PUBCHEM 25245684 NIL taltman 3451921009 NIL NIL) NIL
CHLOROPHYLL-B chlorophyll b (PUBCHEM 25244471 NIL taltman 3451921010 NIL NIL) NIL
CHLOROPHYLL-A chlorophyll a (PUBCHEM 25245296 NIL taltman 3451921009 NIL NIL) NIL
MONO-VINYL-PROTOCHLOROPHYLLIDE-A monovinyl protochlorophyllide a ((PUBCHEM "25243878" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02880" NIL |sreddy| 3295644193 NIL NIL) (CAS "14751-08-7")) ((CAS "14751-08-7") (CAS "14751-08-7") (LIGAND-CPD "C02880" NIL |sreddy| 3295644193 NIL NIL) (LIGAND-CPD "C02880" NIL |sreddy| 3295644193 NIL NIL))
DIVINYL-PROTOCHLOROPHYLLIDE-A divinyl protochlorophyllide a (PUBCHEM 25245770 NIL taltman 3451921009 NIL NIL) NIL
CPD-7061 pheophorbide a ((CHEBI "38257" NIL |kothari| 3452950655 NIL NIL) (PUBCHEM "5323510" NIL |kothari| 3452950655 NIL NIL)) NIL
CPD-10296 pyropheophorbide a ((CHEBI "48398" NIL |kothari| 3452953954 NIL NIL) (PUBCHEM "5489042" NIL |kothari| 3452953954 NIL NIL)) NIL
PHYTOSPINGOSINE 4-hydroxysphinganine ((CHEBI "46961" NIL |kothari| 3456245188 NIL NIL) (LIGAND-CPD "C12144" NIL |kothari| 3456245188 NIL NIL) (PUBCHEM "25203595" NIL |taltman| 3448034169 NIL NIL)) NIL
SOLANESYL-PYROPHOSPHATE all-trans-nonaprenyl diphosphate ((LIGAND-CPD "C04145" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244603" NIL |taltman| 3451921010 NIL NIL)) NIL
OCTAPRENYL-DIPHOSPHATE all-trans-octaprenyl diphosphate ((PUBCHEM "25245331" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04146" NIL |kr| 3345594407 NIL NIL)) ((LIGAND-CPD "C04146" NIL |kr| 3345594407 NIL NIL))
GERANYLGERANYL-PP all-trans-geranyl-geranyl diphosphate ((PUBCHEM "5497105" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00353" NIL |kr| 3410284649 NIL NIL)) ((PUBCHEM "447277" NIL |caspi| 3460494986 NIL NIL) (CHEBI "15831" NIL |caspi| 3460494986 NIL NIL) (LIGAND-CPD "C00353" NIL |kr| 3410284649 NIL NIL))
ALL-TRANS-PENTAPRENYL-DIPHOSPHATE geranylfarnesyl diphosphate ((PUBCHEM "25244051" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04217" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C04217" NIL |kr| 3410284649 NIL NIL))
ALL-TRANS-HEXAPRENYL-DIPHOSPHATE all-trans-hexaprenyl diphosphate ((PUBCHEM "25246217" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01230" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C01230" NIL |kr| 3410284650 NIL NIL))
ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE all-trans-heptaprenyl diphosphate ((PUBCHEM "25245257" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04216" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C04216" NIL |kr| 3410284650 NIL NIL))
TRIMETHYLSULFONIUM trimethyl sulfonium ((LIGAND-CPD "C01008" NIL |taltman| 3452530677 NIL NIL) (CHEBI "17434" NIL |taltman| 3452363522 NIL NIL) (PUBCHEM "1147" NIL |taltman| 3448034169 NIL NIL) (CAS "2181-42-2")) ((CAS "2181-42-2"))
PROTON H+ ((CHEBI "15378" NIL |taltman| 3452438078 NIL NIL) (PUBCHEM "1038" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00080") (CAS "12408-02-5" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00080" NIL |kr| 3346617700 NIL NIL)) ((CHEBI "15378" NIL |taltman| 3452438078 NIL NIL) (PUBCHEM "1038" NIL |taltman| 3448034169 NIL NIL) (CHEBI "24636") (LIGAND-CPD "C00080") (PUBCHEM "1038") (CAS "12408-02-5" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00080" NIL |kr| 3346617700 NIL NIL))
FE+2 Fe2+ ((LIGAND-CPD "C14818" NIL |taltman| 3452529933 NIL NIL) (CHEBI "29033" NIL |taltman| 3452363536 NIL NIL) (PUBCHEM "27284" NIL |taltman| 3448034169 NIL NIL)) ((CHEBI "29033" NIL |taltman| 3452363536 NIL NIL) (LIGAND-CPD "C14818" NIL |taltman| 3452529933 NIL NIL) (PUBCHEM "27284" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00023" NIL |kr| 3346617700 NIL NIL))
NA+ Na+ ((CHEBI "29101" NIL |taltman| 3452363535 NIL NIL) (PUBCHEM "923" NIL |taltman| 3448034169 NIL NIL) (CAS "7440-23-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C01330" NIL |kr| 3346617701 NIL NIL)) ((CAS "7440-23-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C01330" NIL |kr| 3346617701 NIL NIL))
PPI diphosphate ((CHEBI "33019" NIL |taltman| 3452363434 NIL NIL) (PUBCHEM "4097574" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00013" NIL |kr| 3346617701 NIL NIL) (CAS "2466-09-3")) ((PUBCHEM "4097574" NIL |taltman| 3451921010 NIL NIL) (CHEBI "33019" NIL |taltman| 3452363434 NIL NIL) (PUBCHEM "1023" NIL |taltman| 3448034169 NIL NIL) (CAS "09/03/2466" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00013" NIL |kr| 3346617701 NIL NIL) (CAS "2466-09-3"))
SUPER-OXIDE superoxide ((PUBCHEM "25202496" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00704" NIL |keseler| 3341779775 NIL NIL)) ((LIGAND-CPD "C00704" NIL |keseler| 3341779775 NIL NIL))
SO3 sulfite ((CHEBI "17359" NIL |taltman| 3452438204 NIL NIL) (PUBCHEM "1099" NIL |taltman| 3448034169 NIL NIL) (CAS "7782-99-2" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00094" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C00094" NIL |kr| 3346617699 NIL NIL) (CAS "7782-99-2" NIL |kr| 3346617699 NIL NIL))
S2O3 thiosulfate ((CHEBI "33539" NIL |taltman| 3452438073 NIL NIL) (PUBCHEM "439208" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00320" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C00320" NIL |kr| 3346617700 NIL NIL))
NITRITE nitrite ((CHEBI "16301" NIL |taltman| 3452363297 NIL NIL) (PUBCHEM "946" NIL |taltman| 3448034169 NIL NIL) (CAS "7697-37-2" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00088" NIL |kr| 3346617701 NIL NIL) (CAS "14797-65-0")) ((CAS "7697-37-2" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00088" NIL |kr| 3346617701 NIL NIL) (CAS "14797-65-0"))
NITRATE nitrate ((CHEBI "17632" NIL |taltman| 3452363559 NIL NIL) (PUBCHEM "943" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00244" NIL |kr| 3346617699 NIL NIL) (CAS "14797-55-8")) ((LIGAND-CPD "C00244" NIL |kr| 3346617699 NIL NIL) (CAS "14797-55-8"))
CPD-7046 S2- ((CHEBI "15138" NIL |taltman| 3452363410 NIL NIL) (PUBCHEM "29109" NIL |taltman| 3448034169 NIL NIL)) NIL
HS hydrogen sulfide ((CAS "7783-06-4" NIL |jdale| 3456083194 NIL NIL) (LIGAND-CPD "C00087" NIL |taltman| 3452530721 NIL NIL) (CHEBI "16136" NIL |taltman| 3452438017 NIL NIL) (PUBCHEM "402" NIL |taltman| 3448034169 NIL NIL)) ((LIGAND-CPD "C00283" NIL |kr| 3346617699 NIL NIL) (CAS "06/04/7783" NIL |kr| 3346617699 NIL NIL))
CPD-731 (+)-7-iso-jasmonate ((LIGAND-CPD "C16317" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "7251182" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "7251182" NIL |taltman| 3451921010 NIL NIL))
CPD1F-96 GA19 ((LIGAND-CPD "C02034" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200921" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD1F-95 GA12 ((CHEBI "30088" NIL |kothari| 3455894892 NIL NIL) (LIGAND-CPD "C11857" NIL |kothari| 3455894892 NIL NIL) (PUBCHEM "25244528" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD1F-86 GA17 (PUBCHEM 25200552 NIL taltman 3448034169 NIL NIL) NIL
CPD1F-140 gibberellin A20 ((PUBCHEM "25201798" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02035" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02035" NIL |kr| 3410284649 NIL NIL))
CPD1F-139 gibberellin A1 ((PUBCHEM "25202506" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00859" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00859" NIL |kr| 3410284649 NIL NIL))
CPD1F-138 GA12-aldehyde ((LIGAND-CPD "C06093" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244417" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD1F-137 gibberellin A4 ((PUBCHEM "25245706" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C11864" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11864" NIL |kr| 3410284649 NIL NIL))
CPD1F-134 GA9 ((CHEBI "29605" NIL |kothari| 3455895278 NIL NIL) (LIGAND-CPD "C11863" NIL |kothari| 3455895278 NIL NIL) (PUBCHEM "25244370" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-885 GA98 (PUBCHEM 25200670 NIL taltman 3448034169 NIL NIL) NIL
CPD-695 GA53 ((PUBCHEM "25203620" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C06094" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C06094" NIL |kr| 3410284649 NIL NIL))
CPD-638 GA44 ((PUBCHEM "25244669" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06095" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C06095" NIL |kr| 3410284649 NIL NIL))
CPD-632 GA34-catabolite ((PUBCHEM "25201142" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11869" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11869" NIL |kr| 3410284649 NIL NIL))
CPD-6224 GA34 ((PUBCHEM "25245079" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C11868" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C11868" NIL |kr| 3410284650 NIL NIL))
CPD-6203 GA38 (PUBCHEM 25203635 NIL taltman 3448034169 NIL NIL) NIL
CPD-498 GA51-catabolite ((PUBCHEM "25201559" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11854" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C11854" NIL |kr| 3410284650 NIL NIL))
CPD-482 GA51 ((PUBCHEM "25245666" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11865" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11865" NIL |kr| 3410284649 NIL NIL))
CPD-477 GA97 (PUBCHEM 25203277 NIL taltman 3448034169 NIL NIL) NIL
CPD-475 GA110 (PUBCHEM 25243953 NIL taltman 3451921010 NIL NIL) NIL
CPD-251 GA29-catabolite ((PUBCHEM "25200854" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11855" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11855" NIL |kr| 3410284649 NIL NIL))
CPD-236 GA29 ((LIGAND-CPD "C06096" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25200412" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-229 GA8-catabolite ((PUBCHEM "25202462" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11870" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11870" NIL |kr| 3410284649 NIL NIL))
CPD-204 gibberellin A8 ((PUBCHEM "25203521" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03579" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C03579" NIL |kr| 3410284649 NIL NIL))
CPD-8134 24-epi-campesterol ((LIGAND-CPD "C01789" NIL |taltman| 3452530582 NIL NIL) (CHEBI "28623" NIL |taltman| 3452363185 NIL NIL) (PUBCHEM "173183" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-724 6α-hydroxy-castasterone ((LIGAND-CPD "C15803" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203794" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-723 6-deoxocastasterone ((LIGAND-CPD "C15802" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202483" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-720 6-deoxotyphasterol ((LIGAND-CPD "C15801" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203471" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-719 typhasterol ((LIGAND-CPD "C15793" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200584" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-718 3-dehydroteasterone ((LIGAND-CPD "C15792" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202373" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-717 3-dehydro-6-deoxoteasterone ((LIGAND-CPD "C15800" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203725" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-716 teasterone ((LIGAND-CPD "C15791" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202599" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-715 6-deoxoteasterone ((LIGAND-CPD "C15799" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202174" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-714 cathasterone ((LIGAND-CPD "C15790" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203118" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-713 6-oxocampestanol ((LIGAND-CPD "C15789" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200917" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-712 6-deoxocathasterone ((LIGAND-CPD "C15798" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202530" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-711 (6α)-hydroxycampestanol ((LIGAND-CPD "C15788" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203506" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-710 campestanol ((LIGAND-CPD "C15787" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202034" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-709 (5α)-campestan-3-one ((LIGAND-CPD "C15786" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201374" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-707 campesterol ((LIGAND-CPD "C01789" NIL |taltman| 3453060419 NIL NIL) (CHEBI "28623" NIL |kothari| 3453051519 NIL NIL) (PUBCHEM "23424736" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-698 campest-4-en-3-one ((LIGAND-CPD "C15785" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200612" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-697 brassinolide ((LIGAND-CPD "C08814" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25202517" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-634 castasterone ((LIGAND-CPD "C15794" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25203131" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-3946 (22α)-hydroxy-5α-campestan-3-one ((LIGAND-CPD "C15797" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202189" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-3945 (22α)-hydroxy-campest-4-en-3-one ((LIGAND-CPD "C15796" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201842" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-3943 (22α)-hydroxy-campesterol ((LIGAND-CPD "C15795" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "11133505" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-7726 dihydroxyphaseic acid ((PUBCHEM "25245414" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15971" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15971" NIL |kr| 3410284649 NIL NIL))
CPD-7725 phaseic acid ((PUBCHEM "25244821" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C09707" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C09707" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "442386" NIL |tissier| 3363100102 NIL NIL))
CPD-7234 8'-hydroxyabscisate ((PUBCHEM "25245404" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15514" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15514" NIL |kr| 3410284649 NIL NIL))
INDOLE_ACETATE_AUXIN indole-3-acetate ((CHEBI "30854" NIL |taltman| 3452363449 NIL NIL) (PUBCHEM "801" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00954" NIL |kr| 3410284649 NIL NIL) (CAS "87-51-4")) ((KNAPSACK "C00000100" NIL |achi1| 3445698170 NIL NIL) (PUBCHEM "801" NIL |taltman| 3451921010 NIL NIL) (CHEBI "30854" NIL |taltman| 3452363449 NIL NIL) (LIGAND-CPD "C00954" NIL |kr| 3410284649 NIL NIL) (CAS "87-51-4"))
GLYCERATE D-glycerate ((PUBCHEM "4643312" NIL |taltman| 3451921010 NIL NIL) (CAS "473-81-4" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00258" NIL |kr| 3346617700 NIL NIL) (CAS "6000-40-4")) ((KNAPKSACK "C00001185") (CAS "473-81-4" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00258" NIL |kr| 3346617700 NIL NIL) (CAS "6000-40-4"))
G3P 3-phospho-D-glycerate ((PUBCHEM "25245548" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00197" NIL |kr| 3346617701 NIL NIL) (CAS "820-11-1")) ((KNAPKSACK "C00007286") (LIGAND-CPD "C00197" NIL |kr| 3346617701 NIL NIL) (CAS "820-11-1"))
DPG 1,3-diphosphateglycerate ((PUBCHEM "23405621" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00236" NIL |kr| 3346617699 NIL NIL) (CAS "1981-49-3")) ((LIGAND-CPD "C00236" NIL |kr| 3346617699 NIL NIL) (CAS "1981-49-3"))
2-PG 2-phospho-D-glycerate ((PUBCHEM "25245446" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00631" NIL |kr| 3346617700 NIL NIL) (CAS "2553-59-5")) ((LIGAND-CPD "C00631" NIL |kr| 3346617700 NIL NIL) (CAS "2553-59-5"))
ACETOACETYL-COA acetoacetyl-CoA ((PUBCHEM "25245580" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00332" NIL |kawakami| 3276027507 NIL NIL) (CAS "1420-36-6")) ((LIGAND-CPD "C00332" NIL |kawakami| 3276027507 NIL NIL) (CAS "1420-36-6"))
CPD-650 (R)-3-hydroxybutanoyl-CoA ((PUBCHEM "25245108" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03561" NIL |kr| 3410284650 NIL NIL) (UM-BBD-CPD "c0030" NIL |kawakami| 3278884321 NIL NIL)) ((LIGAND-CPD "C03561" NIL |kr| 3410284650 NIL NIL) (UM-BBD-CPD "c0030" NIL |kawakami| 3278884321 NIL NIL))
TRANS-3-METHYL-GLUTACONYL-COA 3-methylglutaconyl-CoA ((LIGAND-CPD "C03231" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244136" NIL |taltman| 3451921010 NIL NIL)) NIL
TIGLYL-COA tiglyl-CoA ((PUBCHEM "25246254" NIL |taltman| 3451921010 NIL NIL) (CAS "6247-62-7")) ((CAS "6247-62-7"))
SUC-COA succinyl-CoA ((PUBCHEM "25245777" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00091" NIL |kr| 3346617700 NIL NIL) (CAS "604-98-8")) ((LIGAND-CPD "C00091" NIL |kr| 3346617700 NIL NIL) (CAS "604-98-8"))
STEAROYL-COA stearoyl-CoA ((PUBCHEM "25245778" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00412" NIL |sreddy| 3295277879 NIL NIL) (CAS "362-66-3")) ((LIGAND-CPD "C00412" NIL |sreddy| 3295277879 NIL NIL) (CAS "362-66-3"))
PALMITYL-COA palmitoyl-CoA ((PUBCHEM "25243942" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00154" NIL |kr| 3346617701 NIL NIL) (CAS "1763-10-6")) ((LIGAND-CPD "C00154" NIL |kr| 3346617701 NIL NIL) (CAS "1763-10-6"))
OLEOYL-COA oleoyl-CoA ((PUBCHEM "25244993" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00510" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00510" NIL |kr| 3410284649 NIL NIL))
METHACRYLYL-COA methylacrylyl-CoA ((LIGAND-CPD "C03460" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245875" NIL |taltman| 3451921010 NIL NIL) (CAS "6008-91-9")) ((CAS "6008-91-9"))
ISOVALERYL-COA isovaleryl-CoA ((LIGAND-CPD "C02939" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244093" NIL |taltman| 3451921010 NIL NIL) (CAS "6244-91-3")) ((CAS "6244-91-3"))
GLUTARYL-COA glutaryl-CoA ((LIGAND-CPD "C00527" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244295" NIL |taltman| 3451921010 NIL NIL)) NIL
FERULOYL-COA feruloyl-CoA ((PUBCHEM "25244845" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00406" NIL |sreddy| 3298394853 NIL NIL)) ((PUBCHEM "25244845" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "656487" NIL |caspi| 3399125638 NIL NIL) (PUBCHEM "11966129" NIL |caspi| 3399125608 NIL NIL) (PUBCHEM "5280347" NIL |caspi| 3399125608 NIL NIL) (LIGAND-CPD "C00406" NIL |sreddy| 3298394853 NIL NIL))
DEPHOSPHO-COA dephospho-CoA ((PUBCHEM "25244237" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00882" NIL |kr| 3346617698 NIL NIL) (CAS "3633-59-8")) ((KNAPSACK "C00007257" NIL |achi1| 3445698166 NIL NIL) (LIGAND-CPD "C00882" NIL |kr| 3346617698 NIL NIL) (CAS "3633-59-8"))
CROTONYL-COA crotonyl-CoA ((PUBCHEM "25245057" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00877" NIL |kr| 3346617699 NIL NIL) (UM-BBD-CPD "c0032" NIL |kawakami| 3278884417 NIL NIL) (CAS "102680-35-3")) ((LIGAND-CPD "C00877" NIL |kr| 3346617699 NIL NIL) (UM-BBD-CPD "c0032" NIL |kawakami| 3278884417 NIL NIL) (CAS "102680-35-3"))
BENZOYLCOA benzoyl-CoA ((CHEBI "15515" NIL |kothari| 3458489017 NIL NIL) (LIGAND-CPD "C00512" NIL |kothari| 3458489017 NIL NIL) (PUBCHEM "25245721" NIL |taltman| 3451921009 NIL NIL) (CAS "102185-37-5")) ((CAS "102185-37-5"))
3-METHYL-CROTONYL-COA 3-methylcrotonyl-CoA ((LIGAND-CPD "C03069" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244212" NIL |taltman| 3451921010 NIL NIL)) NIL
3-HYDROXY-ISOBUTYRYL-COA 3-hydroxy-isobutyryl-CoA ((LIGAND-CPD "C04047" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245252" NIL |taltman| 3451921010 NIL NIL)) NIL
3-HYDROXY-3-METHYL-GLUTARYL-COA (S)-3-hydroxy-3-methylglutaryl-CoA ((LIGAND-CPD "C00356" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "3617" NIL |taltman| 3451921010 NIL NIL) (CAS "1553-55-5")) ((CAS "1553-55-5"))
2-METHYL-BUTYRYL-COA S-2-methyl-butyryl-CoA ((CHEBI "15477" NIL |kothari| 3456246081 NIL NIL) (LIGAND-CPD "C01033" NIL |kothari| 3456246081 NIL NIL) (PUBCHEM "25245899" NIL |taltman| 3451921010 NIL NIL)) NIL
2-METHYL-ACETO-ACETYL-COA 2-methylacetoacetyl-CoA ((LIGAND-CPD "C03344" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244541" NIL |taltman| 3451921010 NIL NIL) (CAS "6712-01-2")) ((CAS "6712-01-2"))
2-METHYL-3-HYDROXY-BUTYRYL-COA 2-methyl-3-hydroxybutyryl-CoA ((LIGAND-CPD "C04405" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245081" NIL |taltman| 3451921010 NIL NIL)) NIL
NADH NADH ((PUBCHEM "4349538" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00004" NIL |kr| 3346617700 NIL NIL)) ((PUBCHEM "4349538" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "439153" NIL |keseler| 3440175849 NIL NIL) (CAS "53-84-9" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00004" NIL |kr| 3346617700 NIL NIL))
CPD-9957 ubiquinol-9 (PUBCHEM 15001139 NIL taltman 3451921010 NIL NIL) NIL
MPBQ 2-methyl-6-phytyl-1,4-benzoquinone ((PUBCHEM "23724601" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15882" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C15882" NIL |kr| 3410284650 NIL NIL))
DMPBQ 2,3-dimethyl-6-phytyl-1,4-benzoquinone ((PUBCHEM "23724602" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15883" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15883" NIL |kr| 3410284649 NIL NIL))
GAMA-TOCOPHEROL γ-tocopherol ((LIGAND-CPD "C02483" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "14986" NIL |taltman| 3448034169 NIL NIL)) NIL
DELTA-TOCOPHEROL δ-tocopherol ((CHEBI "47772" NIL |kothari| 3453132762 NIL NIL) (LIGAND-CPD "C14151" NIL |kothari| 3453132762 NIL NIL) (PUBCHEM "586537" NIL |taltman| 3448034169 NIL NIL)) NIL
BETA-TOCOPHEROL β-tocopherol ((LIGAND-CPD "C14152" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "86052" NIL |taltman| 3448034169 NIL NIL)) NIL
ALPHA-TOCOPHEROL α-tocopherol ((LIGAND-CPD "C02477" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "2116" NIL |taltman| 3448034169 NIL NIL) (NCI "82623") (CAS "2074-53-5")) ((NCI "82623") (CAS "2074-53-5"))
UBIQUINONE-9 ubiquinone-9 ((CHEBI "18160" NIL |taltman| 3452363508 NIL NIL) (PUBCHEM "5280473" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01967" NIL |kr| 3410284649 NIL NIL) (NCI "226993") (CAS "303-97-9")) ((LIGAND-CPD "C01967" NIL |kr| 3410284649 NIL NIL) (NCI "226993") (CAS "303-97-9"))
CPD-9872 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol (PUBCHEM 25244499 NIL taltman 3451921010 NIL NIL) NIL
CPD-9870 2-nonaprenyl-6-methoxy-1,4-benzoquinol (PUBCHEM 25245880 NIL taltman 3451921009 NIL NIL) NIL
FMN FMN ((PUBCHEM "25245661" NIL |taltman| 3451921010 NIL NIL) (|Wikipedia| "Flavin_mononucleotide" NIL |caspi| 3446498214 NIL NIL) (LIGAND-CPD "C00061" NIL |kr| 3346617699 NIL NIL) (CAS "146-17-8")) ((|Wikipedia| "Flavin_mononucleotide" NIL |caspi| 3446498214 NIL NIL) (PUBCHEM "25245661" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "710" NIL |keseler| 3372102508 NIL NIL) (PUBCHEM "710" NIL |keseler| 3372102529 NIL NIL) (LIGAND-CPD "C00061" NIL |kr| 3346617699 NIL NIL) (CAS "146-17-8"))
THF tetrahydrofolate ((CHEBI "15635" NIL |taltman| 3452363343 NIL NIL) (PUBCHEM "5460413" NIL |taltman| 3451921010 NIL NIL) (CAS "135-16-0" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00101" NIL |kr| 3346617701 NIL NIL) (CAS "29347-89-5")) ((KNAPSACK "C00007249" NIL |achi1| 3445698173 NIL NIL) (CAS "135-16-0" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00101" NIL |kr| 3346617701 NIL NIL) (CAS "29347-89-5"))
CPD-5725 tetrahydrofolate-L-glutamate (PUBCHEM 25202940 NIL taltman 3448034169 NIL NIL) NIL
CPD-1301 tetrahydropteroyltri-L-glutamate ((CHEBI "17420" NIL |taltman| 3452363509 NIL NIL) (PUBCHEM "16722112" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04144" NIL |butler| 3264184454 NIL NIL)) ((LIGAND-CPD "C04144" NIL |butler| 3264184454 NIL NIL))
METHYLENE-THF 5,10-methylene-THF ((CHEBI "1989" NIL |taltman| 3452363197 NIL NIL) (PUBCHEM "445117" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00143" NIL |kr| 3346617700 NIL NIL)) ((KNAPSACK "C00007250" NIL |achi1| 3445698171 NIL NIL) (KNAPKSACK "C00007250") (LIGAND-CPD "C00143" NIL |kr| 3346617700 NIL NIL))
10-FORMYL-THF 10-formyl-tetrahydrofolate ((CHEBI "15637" NIL |taltman| 3452363550 NIL NIL) (PUBCHEM "6326742" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00234" NIL |kr| 3346617701 NIL NIL) (CAS "2800-34-2")) ((CAS "692-29-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00234" NIL |kr| 3346617701 NIL NIL) (CAS "2800-34-2"))
CPD-1302 5-methyltetrahydropteroyltri-L-glutamate ((CHEBI "17614" NIL |taltman| 3452363080 NIL NIL) (PUBCHEM "16722111" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04489" NIL |butler| 3264184399 NIL NIL)) ((LIGAND-CPD "C04489" NIL |butler| 3264184399 NIL NIL))
5-METHYL-THF 5-methyl-tetrahydrofolate ((CHEBI "15641" NIL |taltman| 3452363369 NIL NIL) (PUBCHEM "444412" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00440" NIL |kr| 3346617699 NIL NIL) (CAS "134-35-0")) ((LIGAND-CPD "C00440" NIL |kr| 3346617699 NIL NIL) (CAS "134-35-0"))
5-FORMYL-THF 5-formyl-tetrahydrofolate ((LIGAND-CPD "C03479" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "6560146" NIL |taltman| 3451921010 NIL NIL) (CAS "58-05-9")) ((CAS "58-05-9"))
DIHYDROFOLATE 7,8-dihydrofolate ((CHEBI "15633" NIL |taltman| 3452363531 NIL NIL) (PUBCHEM "98792" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00415" NIL |kr| 3346617699 NIL NIL) (CAS "4033-27-6")) ((LIGAND-CPD "C00415" NIL |kr| 3346617699 NIL NIL) (CAS "4033-27-6"))
7-8-DIHYDROPTEROATE 7,8-dihydropteroate ((CHEBI "4581" NIL |taltman| 3452363191 NIL NIL) (PUBCHEM "170" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00921" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C00921" NIL |kr| 3346617699 NIL NIL))
TETRA-H-BIOPTERIN tetrahydrobiopterin ((CHEBI "15372" NIL |taltman| 3452363451 NIL NIL) (PUBCHEM "1125" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00272" NIL |kr| 3410284649 NIL NIL) (CAS "17528-72-2")) ((LIGAND-CPD "C00272" NIL |kr| 3410284649 NIL NIL) (CAS "17528-72-2"))
CINNAMOYL-COA (E)-cinnamoyl-CoA ((CHEBI "10956" NIL |kothari| 3455975444 NIL NIL) (LIGAND-CPD "C16256" NIL |kothari| 3455975444 NIL NIL)) NIL
CPD-6366 DIMBOA ((LIGAND-CPD "C04720" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200838" NIL |taltman| 3451921010 NIL NIL)) NIL
INDOLE-3-GLYCEROL-P indole-3-glycerol-phosphate ((PUBCHEM "25246146" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03506" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C03506" NIL |kr| 3346617700 NIL NIL))
INDOLE indole ((CHEBI "16881" NIL |taltman| 3452363511 NIL NIL) (PUBCHEM "798" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00463" NIL |kr| 3346617700 NIL NIL) (CAS "120-72-9")) ((LIGAND-CPD "C00463" NIL |kr| 3346617700 NIL NIL) (CAS "120-72-9"))
CPD-7616 protocatechualdehyde ((CHEBI "50205" NIL |taltman| 3452362893 NIL NIL) (PUBCHEM "8768" NIL |taltman| 3448034169 NIL NIL)) ((PUBCHEM "8768" NIL |anuradha| 3400331469 NIL NIL))
COUMARYL-ALCOHOL coumaryl-alcohol ((CHEBI "28386" NIL |taltman| 3452363195 NIL NIL) (PUBCHEM "5280535" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02646" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02646" NIL |kr| 3410284649 NIL NIL))
CPD-674 trans-cinnamate ((CHEBI "15669" NIL |taltman| 3452438127 NIL NIL) (PUBCHEM "5957728" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00423" NIL |keseler| 3342293824 NIL NIL) (CAS "140-10-3")) ((LIGAND-CPD "C00423" NIL |keseler| 3342293824 NIL NIL) (PUBCHEM "444539" NIL |keseler| 3342293824 NIL NIL) (CAS "140-10-3"))
CPD-110 salicylate ((KNAPSACK "C00000206" NIL |achi1| 3445698160 NIL NIL) (CHEBI "30762" NIL |taltman| 3452363549 NIL NIL) (PUBCHEM "5148" NIL |taltman| 3451921010 NIL NIL) (|Wikipedia| "Salicylate" NIL |caspi| 3447098352 NIL NIL) (LIGAND-CPD "C00805" NIL |kr| 3410284649 NIL NIL) (CAS "69-72-7")) ((LIGAND-CPD "C00805" NIL |kr| 3410284649 NIL NIL) (CAS "69-72-7"))
3-4-DIHYDROXYBENZOATE protocatechuate ((CHEBI "36241" NIL |taltman| 3452363218 NIL NIL) (PUBCHEM "4141487" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00230" NIL |kr| 3410284650 NIL NIL)) NIL
BENZYL-ALCOHOL benzyl alcohol ((LIGAND-CPD "C00556" NIL |taltman| 3452530697 NIL NIL) (CHEBI "17987" NIL |taltman| 3452363474 NIL NIL) (PUBCHEM "244" NIL |taltman| 3448034169 NIL NIL) (CAS "100-51-6")) ((CAS "100-51-6"))
4-hydroxybenzoate 4-hydroxybenzoate ((CHEBI "30763" NIL |taltman| 3452363477 NIL NIL) (PUBCHEM "135" NIL |keseler| 3392999209 NIL NIL) (LIGAND-CPD "C00156" NIL |kr| 3346617700 NIL NIL) (CAS "99-96-7")) ((PUBCHEM "135" NIL |keseler| 3392999209 NIL NIL) (LIGAND-CPD "C00156" NIL |kr| 3346617700 NIL NIL) (CAS "99-96-7"))
PHOSPHORIBULOSYL-FORMIMINO-AICAR-P phosphoribulosylformimino-AICAR-P ((PUBCHEM "25246314" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04916" NIL |keseler| 3342300620 NIL NIL)) ((PUBCHEM "193735" NIL |keseler| 3342300620 NIL NIL) (LIGAND-CPD "C04916" NIL |keseler| 3342300620 NIL NIL))
PHOSPHORIBOSYL-FORMIMINO-AICAR-P phosphoribosylformiminoAICAR-phosphate ((PUBCHEM "25245036" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04896" NIL |keseler| 3342300797 NIL NIL)) ((PUBCHEM "440534" NIL |keseler| 3342300797 NIL NIL) (LIGAND-CPD "C04896" NIL |keseler| 3342300797 NIL NIL))
PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE phosphoribosyl-formamido-carboxamide ((PUBCHEM "25244918" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04734" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04734" NIL |kr| 3346617700 NIL NIL))
AICAR aminoimidazole carboxamide ribonucleotide ((PUBCHEM "25244110" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04677" NIL |keseler| 3341780225 NIL NIL) (CAS "3031-94-5")) ((LIGAND-CPD "C04677" NIL |keseler| 3341780225 NIL NIL) (CAS "3031-94-5"))
CPD-8943 p-coumaroyltyramine (PUBCHEM 5372945 NIL taltman 3451921010 NIL NIL) NIL
CPD-8942 sinapoyltyramine (PUBCHEM 25245053 NIL taltman 3451921009 NIL NIL) NIL
CPD-8941 cinnamoyltyramine (PUBCHEM 5315911 NIL taltman 3451921009 NIL NIL) NIL
CPD-440 N-feruloyltyramine ((CHEBI "17818" NIL |taltman| 3452363508 NIL NIL) (PUBCHEM "5280537" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C02717" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02717" NIL |kr| 3410284649 NIL NIL))
CPD-4210 trans-zeatin ((LIGAND-CPD "C00371" NIL |taltman| 3452530704 NIL NIL) (CHEBI "16522" NIL |taltman| 3452438141 NIL NIL) (PUBCHEM "449093" NIL |taltman| 3451921009 NIL NIL)) NIL
UTP UTP ((CHEBI "46398" NIL |taltman| 3452363077 NIL NIL) (PUBCHEM "7058168" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00075" NIL |kr| 3346617700 NIL NIL) (CAS "63-39-8")) ((PUBCHEM "7058168" NIL |taltman| 3451921010 NIL NIL) (CHEBI "46398" NIL |taltman| 3452363077 NIL NIL) (PUBCHEM "6133" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00075" NIL |kr| 3346617700 NIL NIL) (CAS "63-39-8"))
GTP GTP ((CHEBI "37565" NIL |taltman| 3452363175 NIL NIL) (PUBCHEM "7058167" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "c00044" NIL |kawakami| 3293574949 NIL NIL) (LIGAND-CPD "C00044" NIL |kr| 3346617700 NIL NIL) (CAS "86-01-1")) ((KNAPSACK "C00007223" NIL |achi1| 3445698169 NIL NIL) (PUBCHEM "7058167" NIL |taltman| 3451921010 NIL NIL) (CHEBI "37565" NIL |taltman| 3452363175 NIL NIL) (LIGAND-CPD "C00044" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "c00044" NIL |kawakami| 3293574949 NIL NIL) (CAS "86-01-1"))
ATP ATP ((PUBCHEM "9870745" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00002" NIL |kr| 3346617701 NIL NIL) (CAS "56-65-5")) ((PUBCHEM "9870745" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "5957" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00002" NIL |kr| 3346617701 NIL NIL) (CAS "56-65-5"))
UMP uridine-5'-phosphate ((PUBCHEM "1778309" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00105" NIL |kr| 3346617701 NIL NIL) (CAS "58-97-9")) ((LIGAND-CPD "C00105" NIL |kr| 3346617701 NIL NIL) (CAS "58-97-9"))
CMP CMP ((PUBCHEM "7058165" NIL |taltman| 3451921010 NIL NIL) (CAS "84-52-6" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00055" NIL |kr| 3346617699 NIL NIL) (CAS "63-37-6")) ((CAS "84-52-6" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00055" NIL |kr| 3346617699 NIL NIL) (CAS "63-37-6") (PUBCHEM "6131" NIL |hopkinso| 3317062869 NIL NIL))
GDP GDP ((PUBCHEM "21604868" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00035" NIL |kr| 3346617700 NIL NIL) (CAS "146-91-8")) ((LIGAND-CPD "C00035" NIL |kr| 3346617700 NIL NIL) (CAS "146-91-8"))
ADP ADP ((PUBCHEM "7058055" NIL |taltman| 3451921010 NIL NIL) (CAS "20398-34-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00008" NIL |kr| 3346617701 NIL NIL) (CAS "58-64-0")) ((PUBCHEM "7058055" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "6022" NIL |taltman| 3448034169 NIL NIL) (CAS "20398-34-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00008" NIL |kr| 3346617701 NIL NIL) (CAS "58-64-0"))
CDP CDP ((PUBCHEM "20056867" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00112" NIL |kr| 3346617701 NIL NIL) (CAS "63-38-7")) ((LIGAND-CPD "C00112" NIL |kr| 3346617701 NIL NIL) (CAS "63-38-7"))
TTP dTTP ((CHEBI "37568" NIL |taltman| 3452363177 NIL NIL) (PUBCHEM "11988283" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00459" NIL |kr| 3346617699 NIL NIL) (CAS "365-08-2" NIL |caspi| 3311628994 NIL NIL)) ((LIGAND-CPD "C00459" NIL |kr| 3346617699 NIL NIL) (CAS "365-08-2" NIL |caspi| 3311628994 NIL NIL))
DUTP dUTP ((PUBCHEM "25244408" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00460" NIL |kr| 3346617700 NIL NIL) (CAS "1173-82-6")) ((LIGAND-CPD "C00460" NIL |kr| 3346617700 NIL NIL) (CAS "1173-82-6"))
DGTP dGTP ((PUBCHEM "25246112" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00286" NIL |kr| 3346617700 NIL NIL) (CAS "2564-35-4")) ((LIGAND-CPD "C00286" NIL |kr| 3346617700 NIL NIL) (CAS "2564-35-4"))
DCTP dCTP ((PUBCHEM "25244665" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00458" NIL |kr| 3346617700 NIL NIL) (CAS "2056-98-6")) ((LIGAND-CPD "C00458" NIL |kr| 3346617700 NIL NIL) (CAS "2056-98-6"))
DATP dATP ((CHEBI "16284" NIL |kothari| 3454770373 NIL NIL) (PUBCHEM "25244444" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00131" NIL |kr| 3346617700 NIL NIL) (CAS "1927-31-7")) ((LIGAND-CPD "C00131" NIL |kr| 3346617700 NIL NIL) (CAS "1927-31-7"))
TMP dTMP ((CHEBI "26999" NIL |taltman| 3452363031 NIL NIL) (PUBCHEM "16755631" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00364" NIL |kr| 3346617701 NIL NIL) (CAS "365-07-1")) ((LIGAND-CPD "C00364" NIL |kr| 3346617701 NIL NIL) (CAS "365-07-1"))
DUMP dUMP ((PUBCHEM "18601100" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00365" NIL |kr| 3346617699 NIL NIL) (CAS "964-26-1")) ((LIGAND-CPD "C00365" NIL |kr| 3346617699 NIL NIL) (CAS "964-26-1"))
DCMP dCMP ((PUBCHEM "7058169" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00239" NIL |sreddy| 3295805069 NIL NIL) (CAS "1032-65-1")) ((LIGAND-CPD "C00239" NIL |sreddy| 3295805069 NIL NIL) (CAS "1032-65-1"))
DUDP dUDP ((PUBCHEM "25246037" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01346" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C01346" NIL |kr| 3346617700 NIL NIL))
DGDP 2'-deoxyguanosine-5'-diphosphate ((PUBCHEM "25245673" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00361" NIL |kr| 3346617700 NIL NIL) (CAS "102783-74-4")) ((LIGAND-CPD "C00361" NIL |kr| 3346617700 NIL NIL) (CAS "102783-74-4"))
DCDP dCDP ((PUBCHEM "21122964" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00705" NIL |kr| 3346617700 NIL NIL) (CAS "800-73-7")) ((LIGAND-CPD "C00705" NIL |kr| 3346617700 NIL NIL) (CAS "800-73-7"))
DADP 2'-deoxyadenosine-5'-diphosphate ((PUBCHEM "21125569" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00206" NIL |kr| 3346617700 NIL NIL) (CAS "2793-06-8")) ((LIGAND-CPD "C00206" NIL |kr| 3346617700 NIL NIL) (CAS "2793-06-8"))
CAMP cyclic-AMP ((PUBCHEM "7059571" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00575" NIL |kr| 3346617701 NIL NIL) (CAS "60-92-4")) ((LIGAND-CPD "C00575" NIL |kr| 3346617701 NIL NIL) (CAS "60-92-4"))
URIDINE uridine ((CHEBI "16704" NIL |taltman| 3452363471 NIL NIL) (PUBCHEM "6029" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00299" NIL |kaipa| 3311532641 NIL NIL) (CAS "58-96-8")) ((LIGAND-CPD "C00299" NIL |kaipa| 3311532641 NIL NIL) (CAS "58-96-8"))
INOSINE inosine ((CHEBI "17596" NIL |taltman| 3452363529 NIL NIL) (PUBCHEM "6021" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00294" NIL |kaipa| 3311532640 NIL NIL) (CAS "58-63-9")) ((LIGAND-CPD "C00294" NIL |kaipa| 3311532640 NIL NIL) (CAS "58-63-9"))
GUANOSINE guanosine ((PUBCHEM "765" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00387" NIL |kaipa| 3311532639 NIL NIL) (CAS "118-00-3")) ((LIGAND-CPD "C00387" NIL |kaipa| 3311532639 NIL NIL) (CAS "118-00-3"))
CYTIDINE cytidine ((PUBCHEM "596" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00475" NIL |kr| 3346617699 NIL NIL) (CAS "65-46-3")) ((LIGAND-CPD "C00475" NIL |kr| 3346617699 NIL NIL) (CAS "65-46-3"))
ADENOSINE adenosine ((CHEBI "16335" NIL |taltman| 3452363481 NIL NIL) (PUBCHEM "60961" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00212" NIL |kaipa| 3311532639 NIL NIL) (CAS "58-61-7")) ((LIGAND-CPD "C00212" NIL |kaipa| 3311532639 NIL NIL) (CAS "58-61-7"))
THYMIDINE thymidine ((PUBCHEM "1134" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00214" NIL |kaipa| 3311532642 NIL NIL) (CAS "50-89-5")) ((LIGAND-CPD "C00214" NIL |kaipa| 3311532642 NIL NIL) (CAS "50-89-5"))
DEOXYURIDINE deoxyuridine ((PUBCHEM "13712" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00526" NIL |kaipa| 3311532641 NIL NIL) (CAS "951-78-0")) ((LIGAND-CPD "C00526" NIL |kaipa| 3311532641 NIL NIL) (CAS "951-78-0"))
DEOXYCYTIDINE deoxycytidine ((CHEBI "15698" NIL |taltman| 3452363376 NIL NIL) (PUBCHEM "13711" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00881" NIL |kaipa| 3311532640 NIL NIL) (CAS "951-77-9")) ((LIGAND-CPD "C00881" NIL |kaipa| 3311532640 NIL NIL) (CAS "951-77-9"))
URACIL uracil ((CHEBI "17568" NIL |taltman| 3452363472 NIL NIL) (PUBCHEM "1174" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00106" NIL |kaipa| 3311532641 NIL NIL) (CAS "66-22-8")) ((LIGAND-CPD "C00106" NIL |kaipa| 3311532641 NIL NIL) (CAS "66-22-8"))
THYMINE thymine ((CHEBI "17821" NIL |taltman| 3452363509 NIL NIL) (PUBCHEM "1135" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00178" NIL |kaipa| 3311529974 NIL NIL) (CAS "65-71-4" NIL |kaipa| 3311529955 NIL NIL)) ((LIGAND-CPD "C00178" NIL |kaipa| 3311529974 NIL NIL) (CAS "65-71-4" NIL |kaipa| 3311529955 NIL NIL))
GUANINE guanine ((CHEBI "16235" NIL |taltman| 3452363495 NIL NIL) (PUBCHEM "764" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00242" NIL |kr| 3346617699 NIL NIL) (CAS "73-40-5")) ((LIGAND-CPD "C00242" NIL |kr| 3346617699 NIL NIL) (CAS "73-40-5"))
ADENINE adenine ((CHEBI "16708" NIL |taltman| 3452363470 NIL NIL) (PUBCHEM "190" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00147" NIL |kr| 3346617701 NIL NIL) (CAS "73-24-5")) ((LIGAND-CPD "C00147" NIL |kr| 3346617701 NIL NIL) (CAS "73-24-5"))
PHOSPHORIBOSYL-ATP phosphoribosyl-ATP ((PUBCHEM "25245261" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02739" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C02739" NIL |kr| 3346617701 NIL NIL))
PHOSPHORIBOSYL-AMP phosphoribosyl-AMP ((PUBCHEM "25244977" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02741" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C02741" NIL |kr| 3346617699 NIL NIL))
GDP-TP guanosine 3'-diphosphate 5'-triphosphate ((PUBCHEM "15938968" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04494" NIL |kr| 3346617698 NIL NIL)) ((LIGAND-CPD "C04494" NIL |kr| 3346617698 NIL NIL))
DI-H-URACIL dihydrouracil ((LIGAND-CPD "C00429" NIL |taltman| 3452530702 NIL NIL) (CHEBI "15901" NIL |taltman| 3452363444 NIL NIL) (PUBCHEM "649" NIL |taltman| 3448034169 NIL NIL) (CAS "504-07-4")) ((CAS "504-07-4"))
CH33ADO 5'-deoxyadenosine ((CHEBI "17319" NIL |taltman| 3452363566 NIL NIL) (PUBCHEM "439182" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05198" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C05198" NIL |kr| 3346617700 NIL NIL))
CDP-ETHANOLAMINE CDP-ethanolamine ((PUBCHEM "25202847" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00570" NIL |kr| 3346617700 NIL NIL) (CAS "3036-18-8")) ((LIGAND-CPD "C00570" NIL |kr| 3346617700 NIL NIL) (CAS "3036-18-8"))
CDP-CHOLINE CDP-choline ((LIGAND-CPD "C00307" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202509" NIL |taltman| 3448034169 NIL NIL) (CAS "987-78-0")) ((KNAPSACK "C00007231" NIL |achi1| 3445698160 NIL NIL) (CAS "987-78-0"))
ADENYLOSUCC adenylo-succinate ((PUBCHEM "25245432" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03794" NIL |kr| 3346617699 NIL NIL) (CAS "19240-42-7")) ((LIGAND-CPD "C03794" NIL |kr| 3346617699 NIL NIL) (CAS "19240-42-7"))
CPD-10235 xylogalacturonan (PUBCHEM 25200755 NIL taltman 3448034169 NIL NIL) NIL
KDO2-LIPID-A KDO2-lipid A ((PUBCHEM "25244473" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06026" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C06026" NIL |kr| 3346617699 NIL NIL))
6-KESTOSE 6-kestotriose (PUBCHEM 9914062 NIL taltman 3451921010 NIL NIL) NIL
NYSTOSE 1,1-kestotetraose (PUBCHEM 166775 NIL taltman 3448034169 NIL NIL) NIL
1-KESTOTRIOSE 1-kestotriose ((LIGAND-CPD "C03661" NIL |taltman| 3452530452 NIL NIL) (PUBCHEM "440080" NIL |taltman| 3448034169 NIL NIL)) NIL
BIFURCOSE 1,6-kestotetraose (PUBCHEM 25202989 NIL taltman 3448034169 NIL NIL) NIL
CPD-2281 6G,6-kestotetraose (PUBCHEM 25202930 NIL taltman 3448034169 NIL NIL) NIL
6G-KESTOTETRAOSE 6G-kestotriose (PUBCHEM 14282017 NIL taltman 3451921009 NIL NIL) NIL
CPD-1099 raffinose ((CHEBI "16634" NIL |taltman| 3452363513 NIL NIL) (PUBCHEM "439242" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00492" NIL |kr| 3410284649 NIL NIL) (CAS "512-69-6")) ((LIGAND-CPD "C00492" NIL |kr| 3410284649 NIL NIL) (CAS "512-69-6"))
CPD-170 stachyose ((CHEBI "17164" NIL |taltman| 3452363508 NIL NIL) (PUBCHEM "439531" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01613" NIL |kr| 3410284649 NIL NIL) (CAS "10094-58-3")) ((LIGAND-CPD "C01613" NIL |kr| 3410284649 NIL NIL) (CAS "10094-58-3"))
CPD-8065 verbascose ((PUBCHEM "441434" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C08252" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C08252" NIL |kr| 3410284649 NIL NIL))
CPD-8066 ajugose ((PUBCHEM "441421" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C08238" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C08238" NIL |kr| 3410284649 NIL NIL))
TREHALOSE trehalose ((CHEBI "16551" NIL |taltman| 3452363520 NIL NIL) (PUBCHEM "7427" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01083" NIL |kr| 3346617701 NIL NIL) (CAS "99-20-7")) ((LIGAND-CPD "C01083" NIL |kr| 3346617701 NIL NIL) (CAS "99-20-7"))
SUCROSE sucrose ((PUBCHEM "5988" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00089" NIL |kaipa| 3311532622 NIL NIL) (CAS "57-50-1") (NCI "406942")) ((LIGAND "C00089" NIL |kaipa| 3311532622 NIL NIL) (LIGAND-CPD "C00089" NIL |kaipa| 3311532622 NIL NIL) (CAS "57-50-1") (NCI "406942"))
MELIBIOSE melibiose ((PUBCHEM "11458" NIL |taltman| 3448034169 NIL NIL) (CAS "585-99-9" NIL |hopkinso| 3311806067 NIL NIL) (LIGAND-CPD "C05402" NIL |hopkinso| 3311806067 NIL NIL)) ((CAS "585-99-9" NIL |hopkinso| 3311806067 NIL NIL) (LIGAND-CPD "C05402" NIL |hopkinso| 3311806067 NIL NIL))
CPD-9004 β-D-apiofuranosyl-(1->6)-D-glucose (PUBCHEM 25200845 NIL taltman 3451921010 NIL NIL) NIL
ALPHA-MALTOSE α-maltose ((LIGAND-CPD "C00897" NIL |taltman| 3452530681 NIL NIL) (CHEBI "18167" NIL |taltman| 3452363547 NIL NIL) (PUBCHEM "439341" NIL |taltman| 3448034169 NIL NIL)) NIL
XYLOSE D-xylose ((LIGAND-CPD "C01394" NIL |taltman| 3452530661 NIL NIL) (CHEBI "28518" NIL |taltman| 3452363571 NIL NIL) (PUBCHEM "6027" NIL |taltman| 3448034169 NIL NIL) (CAS "58-86-6")) ((PUBCHEM "6027" NIL |qwan| 3372090813 NIL NIL) (LIGAND-CPD "C00181" NIL |kaipa| 3311532622 NIL NIL) (CAS "58-86-6"))
D-XYLULOSE D-xylulose ((CHEBI "17140" NIL |taltman| 3452363529 NIL NIL) (PUBCHEM "5289590" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00310" NIL |kr| 3346617699 NIL NIL) (CAS "551-84-8")) ((LIGAND-CPD "C00310" NIL |kr| 3346617699 NIL NIL) (CAS "551-84-8"))
CPD4FS-6 L-gulose ((LIGAND-CPD "C15923" NIL |taltman| 3452530004 NIL NIL) (CHEBI "37704" NIL |taltman| 3452363169 NIL NIL) (PUBCHEM "10130220" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-3607 L-glucose ((PUBCHEM "11030410" NIL |taltman| 3448034169 NIL NIL) (CAS "921-60-8" NIL |hopkinso| 3312047379 NIL NIL)) ((CAS "921-60-8" NIL |hopkinso| 3312047379 NIL NIL))
GLC β-D-glucose ((CAS "50-99-7" NIL |taltman| 3458663425 NIL NIL) (CHEBI "15903" NIL |taltman| 3458663425 NIL NIL) (LIGAND-CPD "C00221" NIL |taltman| 3458663425 NIL NIL) (PUBCHEM "64689" NIL |taltman| 3458663073 NIL NIL)) ((PUBCHEM "64689" NIL |taltman| 3448034169 NIL NIL) (CHEBI "15903" NIL |taltman| 3452363480 NIL NIL) (LIGAND-CPD "C00221" NIL |taltman| 3452530714 NIL NIL) (PUBCHEM "64689" NIL |keseler| 3367928962 NIL NIL) (LIGAND-CPD "C00031" NIL |kr| 3346617700 NIL NIL) (CAS "50-99-7"))
ALPHA-GLUCOSE α-D-glucose ((CHEBI "17925" NIL |taltman| 3452363542 NIL NIL) (PUBCHEM "79025" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00267" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C00267" NIL |kr| 3410284650 NIL NIL))
GALACTOSE β-D-galactose ((LIGAND-CPD "C00962" NIL |taltman| 3452530679 NIL NIL) (CHEBI "28034" NIL |taltman| 3452437912 NIL NIL) (PUBCHEM "439353" NIL |taltman| 3448034169 NIL NIL) (CAS "33419-42-0" NIL |kr| 3346617699 NIL NIL) (CAS "59-23-4")) ((CAS "33419-42-0" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C01582" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00124" NIL |kaipa| 3311532622 NIL NIL) (CAS "59-23-4"))
ALPHA-D-GALACTOSE α-D-galactose ((LIGAND-CPD "C00984" NIL |taltman| 3452530678 NIL NIL) (CHEBI "28061" NIL |taltman| 3452363224 NIL NIL) (PUBCHEM "439357" NIL |taltman| 3448034169 NIL NIL)) NIL
MANNOSE D-mannose ((CHEBI "4208" NIL |caspi| 3458582414 NIL NIL) (PUBCHEM "161658" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00159" NIL |kaipa| 3311532622 NIL NIL) (CAS "3458-28-4")) ((LIGAND-CPD "C00159" NIL |kaipa| 3311532622 NIL NIL) (CAS "3458-28-4"))
CPD-5861 2-deoxy-D-galactose ((CHEBI "27411" NIL |kothari| 3453571265 NIL NIL) (LIGAND-CPD "C02781" NIL |kothari| 3453571265 NIL NIL) (PUBCHEM "9062" NIL |taltman| 3448034169 NIL NIL)) NIL
GALACTOSAMINE galactosamine ((PUBCHEM "318324" NIL |taltman| 3448034169 NIL NIL) (CAS "7535-00-4")) ((CAS "7535-00-4"))
L-SORBOSONE L-sorbosone ((CHEBI "48657" NIL |taltman| 3452362972 NIL NIL) (PUBCHEM "10921067" NIL |taltman| 3448034169 NIL NIL)) NIL
NICOTINAMIDE_RIBOSE nicotinamide riboside ((PUBCHEM "940" NIL |taltman| 3448034169 NIL NIL) (CAS "1341-23-7")) ((CAS "1341-23-7"))
TREHALOSE-6P trehalose 6-phosphate ((PUBCHEM "25246105" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00689" NIL |kr| 3346617701 NIL NIL) (CAS "4484-88-2")) ((LIGAND-CPD "C00689" NIL |kr| 3346617701 NIL NIL) (CAS "4484-88-2"))
N-ACETYL-D-GLUCOSAMINE-6-P N-acetyl-D-glucosamine-6-phosphate ((PUBCHEM "25243963" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00357" NIL |kr| 3346617701 NIL NIL) (CAS "102029-88-9")) ((LIGAND-CPD "C00357" NIL |kr| 3346617701 NIL NIL) (CAS "102029-88-9"))
RIBULOSE-5P D-ribulose-5-phosphate ((PUBCHEM "25244960" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00199" NIL |kr| 3346617700 NIL NIL) (CAS "4151-19-3")) ((PUBCHEM "439184" NIL |caspi| 3370791278 NIL NIL) (LIGAND-CPD "C00199" NIL |kr| 3346617700 NIL NIL) (CAS "4151-19-3"))
XYLULOSE-5-PHOSPHATE D-xylulose-5-phosphate ((PUBCHEM "4620163" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00231" NIL |kr| 3346617701 NIL NIL) (CAS "60802-29-1")) ((PUBCHEM "439190" NIL |caspi| 3370792140 NIL NIL) (LIGAND-CPD "C00231" NIL |kr| 3346617701 NIL NIL) (CAS "60802-29-1"))
RIBOSE-5P D-ribose-5-phosphate ((PUBCHEM "25244540" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00117" NIL |keseler| 3342801272 NIL NIL) (CAS "4300-28-1" NIL |keseler| 3342801272 NIL NIL)) ((PUBCHEM "25244540" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "77982" NIL |caspi| 3370792487 NIL NIL) (PUBCHEM "439167" NIL |keseler| 3342801272 NIL NIL) (LIGAND-CPD "C00117" NIL |keseler| 3342801272 NIL NIL) (CAS "4300-28-1" NIL |keseler| 3342801272 NIL NIL))
DEOXYXYLULOSE-5P 1-deoxy-D-xylulose 5-phosphate ((PUBCHEM "23420274" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11437" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C11437" NIL |kr| 3346617699 NIL NIL))
RIBOSE-1P α-D-ribose-1-phosphate ((CHEBI "16300" NIL |kothari| 3453035738 NIL NIL) (LIGAND-CPD "C00620" NIL |kothari| 3453035103 NIL NIL) (PUBCHEM "123732" NIL |kothari| 3453035103 NIL NIL) (CAS "58459-37-3" NIL |kr| 3346617699 NIL NIL) (CAS "14075-00-4")) ((PUBCHEM "123732" NIL |kothari| 3453035103 NIL NIL) (LIGAND-CPD "C00620" NIL |kothari| 3453035103 NIL NIL) (CHEBI "16300" NIL |kothari| 3453035738 NIL NIL) (CAS "58459-37-3" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00442" NIL |kr| 3346617699 NIL NIL) (CAS "14075-00-4"))
DEOXY-RIBOSE-1P deoxyribose-1-phosphate ((PUBCHEM "25244374" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00672" NIL |kr| 3346617701 NIL NIL) (CAS "17210-42-3")) ((LIGAND-CPD "C00672" NIL |kr| 3346617701 NIL NIL) (CAS "17210-42-3"))
D-RIBULOSE-1-P D-ribulose-1-phosphate (PUBCHEM 22027282 NIL taltman 3451921010 NIL NIL) NIL
GLC-6-P β-D-glucose-6-phosphate ((PUBCHEM "23421199" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01172" NIL |keseler| 3349792009 NIL NIL)) ((LIGAND-CPD "C00092" NIL |kaipa| 3311532634 NIL NIL) (LIGAND "C00092" NIL |kaipa| 3311532634 NIL NIL) (CAS "56-73-5") (LIGAND-CPD "C01172" NIL |keseler| 3349792009 NIL NIL))
ALPHA-GLC-6-P α-D-glucose 6-phosphate ((PUBCHEM "21604864" NIL |taltman| 3451921010 NIL NIL) (CAS "56-73-5" NIL |keseler| 3349791794 NIL NIL) (LIGAND-CPD "C00668" NIL |kr| 3345587433 NIL NIL)) ((LIGAND "C00092" NIL |kaipa| 3311532634 NIL NIL) (CAS "56-73-5") (CAS "56-73-5" NIL |keseler| 3349791794 NIL NIL) (LIGAND-CPD "C00668" NIL |kr| 3345587433 NIL NIL))
MANNOSE-6P D-mannose-6-phosphate ((PUBCHEM "25244236" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00275" NIL |kr| 3346617700 NIL NIL) (CAS "3672-15-9")) ((LIGAND-CPD "C00275" NIL |kr| 3346617700 NIL NIL) (CAS "3672-15-9"))
FRUCTOSE-6P D-fructose-6-phosphate ((PUBCHEM "21604863" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00085" NIL |kr| 3346617701 NIL NIL) (CAS "643-13-0")) ((KNAPKSACK "C00007305") (LIGAND-CPD "C00085" NIL |kr| 3346617701 NIL NIL) (CAS "643-13-0"))
FRUCTOSE-16-DIPHOSPHATE fructose-1,6-bisphosphate ((CHEBI "32966" NIL |taltman| 3452363378 NIL NIL) (PUBCHEM "5460765" NIL |taltman| 3451921010 NIL NIL) (|Wikipedia| "Fructose_1,6-bisphosphate" NIL |caspi| 3410109048 NIL NIL) (LIGAND-CPD "C00354" NIL |kr| 3346617698 NIL NIL) (CAS "488-69-7")) ((KNAPKSACK "C00007386") (PUBCHEM "718" NIL |caspi| 3409942613 NIL NIL) (|Wikipedia| "Fructose_1,6-bisphosphate" NIL |caspi| 3410109048 NIL NIL) (LIGAND-CPD "C00354" NIL |kr| 3346617698 NIL NIL) (CAS "488-69-7"))
FRU1P fructose-1-phosphate ((PUBCHEM "25244216" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02976" NIL |kr| 3346617699 NIL NIL) (CAS "15978-08-2")) ((LIGAND-CPD "C02976" NIL |kr| 3346617699 NIL NIL) (CAS "15978-08-2"))
MANNOSE-1P α-D-mannose 1-phosphate ((CHEBI "18205" NIL |kothari| 3453036360 NIL NIL) (LIGAND-CPD "C00636" NIL |kothari| 3453036289 NIL NIL) (PUBCHEM "644175" NIL |kothari| 3453036289 NIL NIL) (CAS "27251-84-9")) ((LIGAND-CPD "C03812" NIL |kr| 3346617700 NIL NIL) (CAS "27251-84-9"))
GLC-1-P α-D-glucose 1-phosphate ((PUBCHEM "7091266" NIL |taltman| 3451921010 NIL NIL) (CAS "59-56-3") (LIGAND-CPD "C00103" NIL |sreddy| 3295720539 NIL NIL)) ((CAS "59-56-3") (LIGAND-CPD "C00103" NIL |sreddy| 3295720539 NIL NIL))
GALACTOSE-1P α-D-galactose 1-phosphate ((PUBCHEM "7098639" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00446" NIL |kr| 3346617699 NIL NIL) (CAS "2255-14-3")) ((LIGAND-CPD "C00446" NIL |kr| 3346617699 NIL NIL) (CAS "2255-14-3"))
CPDQT-4 L-galactose-1-phosphate ((LIGAND-CPD "C15926" NIL |kothari| 3456245811 NIL NIL) (PUBCHEM "25202420" NIL |taltman| 3448034169 NIL NIL)) NIL
ERYTHROSE-4P D-erythrose-4-phosphate ((PUBCHEM "25244251" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00279" NIL |kr| 3346617699 NIL NIL) (CAS "585-18-2")) ((PUBCHEM "122357" NIL |caspi| 3370791977 NIL NIL) (LIGAND-CPD "C00279" NIL |kr| 3346617699 NIL NIL) (CAS "585-18-2"))
ERYTHRONATE-4P erythronate-4-phosphate ((PUBCHEM "5276738" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03393" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03393" NIL |kr| 3346617699 NIL NIL))
D-SEDOHEPTULOSE-7-P D-sedoheptulose-7-phosphate ((PUBCHEM "25243964" NIL |taltman| 3451921010 NIL NIL) (CHEBI "15721" NIL |keseler| 3409491791 NIL NIL) (LIGAND-CPD "C00281" NIL |kr| 3346617700 NIL NIL) (CAS "2646-35-7")) ((CHEBI "15721" NIL |keseler| 3409491791 NIL NIL) (PUBCHEM "165007" NIL |caspi| 3370792570 NIL NIL) (LIGAND-CPD "C00281" NIL |kr| 3346617700 NIL NIL) (CAS "2646-35-7"))
D-SEDOHEPTULOSE-1-7-P2 D-sedoheptulose-1,7-bisphosphate ((PUBCHEM "25244771" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00447" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C00447" NIL |kr| 3410284650 NIL NIL))
CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate ((PUBCHEM "25244176" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01302" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C01302" NIL |kr| 3346617701 NIL NIL))
SUCROSE-6P sucrose-6-phosphate ((PUBCHEM "25245080" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02591" NIL |keseler| 3341779923 NIL NIL)) ((PUBCHEM "439762" NIL |keseler| 3342803239 NIL NIL) (LIGAND-CPD "C02591" NIL |keseler| 3341779923 NIL NIL))
D-RIBULOSE-15-P2 D-ribulose-1,5-bisphosphate ((PUBCHEM "4337391" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01182" NIL |kr| 3410284649 NIL NIL) (CAS "14689-84-0")) ((LIGAND-CPD "C01182" NIL |kr| 3410284649 NIL NIL) (KNAPKSACK "C00007293") (CAS "14689-84-0"))
UDP-OHMYR-GLUCOSAMINE UDP-3-O-(3-hydroxymyristoyl)glucosamine ((PUBCHEM "25244806" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06022" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C06022" NIL |kr| 3346617699 NIL NIL))
UDP-OHMYR-ACETYLGLUCOSAMINE UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine ((PUBCHEM "25244942" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04738" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04738" NIL |kr| 3346617700 NIL NIL))
UDP-N-ACETYL-D-GLUCOSAMINE UDP-N-acetyl-D-glucosamine ((PUBCHEM "16667373" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00043" NIL |kr| 3346617700 NIL NIL) (CAS "528-04-1")) ((LIGAND-CPD "C00043" NIL |kr| 3346617700 NIL NIL) (CAS "528-04-1"))
UDP-L-ARABINOSE UDP-L-arabinose ((LIGAND-CPD "C00935" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25246220" NIL |taltman| 3451921009 NIL NIL)) NIL
UDP-D-XYLOSE UDP-D-xylose ((LIGAND-CPD "C00190" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "16667349" NIL |taltman| 3451921010 NIL NIL) (CAS "3616-06-6")) ((CAS "3616-06-6"))
UDP-D-GALACTURONATE UDP-D-galacturonate ((LIGAND-CPD "C00617" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244587" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "15592253" NIL |taltman| 3448034169 NIL NIL))
OH-MYRISTOYL UDP-2,3-bis(3-hydroxymyristoyl)glucosamine ((PUBCHEM "25246209" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04652" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C04652" NIL |kr| 3346617699 NIL NIL))
CPD-663 UDP-4-dehydro-6-deoxy-D-glucose ((LIGAND-CPD "C04089" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25246268" NIL |taltman| 3451921009 NIL NIL)) NIL
GUANOSINE_DIPHOSPHATE_FUCOSE GDP-L-fucose ((PUBCHEM "25244478" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00325" NIL |kr| 3346617698 NIL NIL) (CAS "15839-70-0")) ((LIGAND-CPD "C00325" NIL |kr| 3346617698 NIL NIL) (CAS "15839-70-0"))
GDP-MANNOSE GDP-α-D-mannose ((PUBCHEM "25246025" NIL |taltman| 3451921010 NIL NIL) (CAS "18441-12-8") (CAS "3123-67-9") (LIGAND-CPD "C00096" NIL |kr| 3346617698 NIL NIL)) ((CAS "3123-67-9") (CAS "18441-12-8") (LIGAND-CPD "C00096" NIL |kr| 3346617698 NIL NIL))
GDP-L-GALACTOSE GDP-L-galactose ((PUBCHEM "25200538" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02280" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C02280" NIL |kr| 3410284650 NIL NIL))
GDP-D-GLUCOSE GDP-α-D-glucose ((LIGAND-CPD "C00394" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244464" NIL |taltman| 3451921010 NIL NIL)) NIL
GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE GDP-4-dehydro-6-deoxy-D-mannose ((PUBCHEM "25243979" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01222" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C01222" NIL |kr| 3346617699 NIL NIL))
DTDP-DEOH-DEOXY-GLUCOSE dTDP-4-dehydro-6-deoxy-D-glucose ((LIGAND-CPD "C11907" NIL |kothari| 3453037343 NIL NIL) (PUBCHEM "443496" NIL |kothari| 3453037343 NIL NIL)) ((LIGAND-CPD "C00687" NIL |kr| 3346617699 NIL NIL))
4-CYTIDINE-5-DIPHOSPHO-2-C 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol ((PUBCHEM "25244630" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11435" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C11435" NIL |kr| 3346617701 NIL NIL))
2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol ((LIGAND-CPD "C11436" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244700" NIL |taltman| 3451921010 NIL NIL)) NIL
ADENOSINE_DIPHOSPHATE_RIBOSE ADP-ribose ((PUBCHEM "25243947" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00301" NIL |kr| 3346617699 NIL NIL) (CAS "20762-30-5")) ((LIGAND-CPD "C00301" NIL |kr| 3346617699 NIL NIL) (CAS "20762-30-5"))
ADP-D-GLUCOSE ADP-D-glucose ((PUBCHEM "25244286" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00498" NIL |kr| 3346617701 NIL NIL) (CAS "2140-58-1")) ((LIGAND-CPD "C00498" NIL |kr| 3346617701 NIL NIL) (CAS "2140-58-1"))
CPD-6562 DIMBOA-Glc ((LIGAND-CPD "C15768" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245969" NIL |taltman| 3451921009 NIL NIL)) ((PUBCHEM "441563" NIL |christ| 3334004896 NIL NIL))
CPD-4621 dihydrozeatin-9-N-glucoside-O-glucoside (PUBCHEM 25201670 NIL taltman 3448034169 NIL NIL) NIL
CPD-4620 cis-zeatin-O-glucoside ((LIGAND-CPD "C15546" NIL |kothari| 3453557799 NIL NIL) (PUBCHEM "25244165" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4617 dihydrozeatin-O-glucoside ((LIGAND-CPD "C16448" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200430" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-4616 dihydrozeatin-9-N-glucoside (PUBCHEM 25201996 NIL taltman 3448034169 NIL NIL) NIL
CPD-4614 trans-zeatin-O-glucoside (PUBCHEM 25244165 NIL taltman 3451921010 NIL NIL) NIL
CPD-10277 lotaustralin ((LIGAND-CPD "C08334" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245166" NIL |taltman| 3451921009 NIL NIL)) NIL
UDP-GALACTOSE UDP-D-galactose ((PUBCHEM "9549262" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00052" NIL |kr| 3346617700 NIL NIL) (CAS "2956-16-3")) ((LIGAND-CPD "C00052" NIL |kr| 3346617700 NIL NIL) (CAS "2956-16-3"))
CARBAMYUL-L-ASPARTATE N-carbamoyl-L-aspartate ((PUBCHEM "21960964" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00438" NIL |kr| 3346617701 NIL NIL) (CAS "16649-79-9")) ((LIGAND-CPD "C00438" NIL |kr| 3346617701 NIL NIL) (CAS "16649-79-9"))
B-ALANINE β-alanine ((PUBCHEM "4755801" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00099" NIL |kaipa| 3311532641 NIL NIL) (CAS "107-95-9")) ((KNAPSACK "C00001333" NIL |achi1| 3445698159 NIL NIL) (PUBCHEM "4755801" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00099" NIL |kaipa| 3311532641 NIL NIL) (CAS "107-95-9"))
D-ALANINE D-alanine ((PUBCHEM "7311725" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00133" NIL |kaipa| 3311532640 NIL NIL) (CAS "338-69-2")) ((LIGAND-CPD "C00133" NIL |kaipa| 3311532640 NIL NIL) (CAS "338-69-2"))
MESO-DIAMINOPIMELATE meso-diaminopimelate ((PUBCHEM "1549101" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00680" NIL |kr| 3346617701 NIL NIL) (CAS "922-54-3")) ((LIGAND-CPD "C00680" NIL |kr| 3346617701 NIL NIL) (CAS "922-54-3"))
S-ADENOSYLMETHIONINE S-adenosyl-L-methionine ((PUBCHEM "24762165" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00019" NIL |kr| 3346617700 NIL NIL) (CAS "29908-03-0")) ((KNAPSACK "C00007347" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "24762165" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "25203285" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00019" NIL |kr| 3346617700 NIL NIL) (CAS "29908-03-0"))
O-PHOSPHO-L-HOMOSERINE O-phospho-L-homoserine ((PUBCHEM "25243978" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01102" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C01102" NIL |kr| 3346617699 NIL NIL))
L-ORNITHINE L-ornithine ((CHEBI "46911" NIL |taltman| 3452363034 NIL NIL) (PUBCHEM "6992088" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01602" NIL |kr| 3346617700 NIL NIL) (CAS "70-26-8")) ((PUBCHEM "6992088" NIL |taltman| 3451921010 NIL NIL) (CHEBI "46911" NIL |taltman| 3452363034 NIL NIL) (CAS "7006-33-9") (LIGAND-CPD "C01602" NIL |kr| 3346617700 NIL NIL) (CAS "70-26-8"))
L-GLUTAMATE_GAMMA-SEMIALDEHYDE L-glutamate γ-semialdehyde ((PUBCHEM "25245270" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01165" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C01165" NIL |kr| 3346617699 NIL NIL))
L-GAMMA-GLUTAMYLCYSTEINE L-γ-glutamylcysteine ((PUBCHEM "25244219" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00669" NIL |kr| 3346617701 NIL NIL) (CAS "686-58-8")) ((LIGAND-CPD "C00669" NIL |kr| 3346617701 NIL NIL) (CAS "686-58-8"))
L-DIHYDROXY-PHENYLALANINE L-dopa ((PUBCHEM "6971033" NIL |taltman| 3451921010 NIL NIL) (NCI "118381") (CAS "59-92-7") (LIGAND-CPD "C00355" NIL |qwan| 3371505924 NIL NIL)) ((PUBCHEM "6971033" NIL |taltman| 3451921010 NIL NIL) (NCI "118381") (CAS "59-92-7") (PUBCHEM "6047" NIL |qwan| 3371505924 NIL NIL) (LIGAND-CPD "C00355" NIL |qwan| 3371505924 NIL NIL))
L-BETA-ASPARTYL-P L-aspartyl-4-phosphate ((PUBCHEM "25245466" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03082" NIL |kr| 3346617699 NIL NIL) (CAS "22138-53-0")) ((LIGAND-CPD "C03082" NIL |kr| 3346617699 NIL NIL) (CAS "22138-53-0"))
L-ASPARTATE-SEMIALDEHYDE L-aspartate-semialdehyde ((PUBCHEM "5287708" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00441" NIL |kr| 3346617699 NIL NIL) (CAS "15106-57-7")) ((LIGAND-CPD "C00441" NIL |kr| 3346617699 NIL NIL) (CAS "15106-57-7"))
HOMO-SER L-homoserine ((CHEBI "30653" NIL |caspi| 3457872988 NIL NIL) (PUBCHEM "25245858" NIL |taltman| 3451921010 NIL NIL) (CAS "672-15-1" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00263" NIL |kaipa| 3311532629 NIL NIL)) ((CAS "498-19-1") (CAS "672-15-1" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00263" NIL |kaipa| 3311532629 NIL NIL))
HOMO-CYS L-homocysteine ((PUBCHEM "6971015" NIL |taltman| 3451921010 NIL NIL) (CAS "6027-13-0" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00155" NIL |kr| 3346617701 NIL NIL) (CAS "454-28-4")) ((LIGAND-CPD "C00155" NIL |kr| 3346617701 NIL NIL) (CAS "6027-13-0" NIL |kr| 3346617701 NIL NIL) (CAS "454-28-4"))
CPD-9699 hypoglycin A ((LIGAND-CPD "C08287" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244430" NIL |taltman| 3451921010 NIL NIL) (|Wikipedia| "Hypoglycin" NIL |dreher| 3413225644 NIL NIL)) ((|Wikipedia| "Hypoglycin" NIL |dreher| 3413225644 NIL NIL) (PUBCHEM "9081" NIL |dreher| 3413222966 NIL NIL))
ADENOSYL-HOMO-CYS S-adenosyl-L-homocysteine ((PUBCHEM "25246222" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00021" NIL |kr| 3346617699 NIL NIL) (CAS "979-92-0")) ((KNAPSACK "C00007230" NIL |achi1| 3445698159 NIL NIL) (PUBCHEM "25246222" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "25203782" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00021" NIL |kr| 3346617699 NIL NIL) (CAS "979-92-0"))
VAL L-valine ((PUBCHEM "6971018" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00183" NIL |kaipa| 3311532640 NIL NIL) (CAS "72-18-4")) ((KNAPSACK "C00001398" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "6971018" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00183" NIL |kaipa| 3311532640 NIL NIL) (CAS "72-18-4"))
TYR L-tyrosine ((PUBCHEM "4300518" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00082" NIL |kaipa| 3311532640 NIL NIL) (CAS "60-18-4")) ((KNAPSACK "C00001397" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "4300518" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00082" NIL |kaipa| 3311532640 NIL NIL) (CAS "60-18-4"))
TRP L-tryptophan ((PUBCHEM "6923516" NIL |taltman| 3451921010 NIL NIL) (CAS "6912-86-3") (LIGAND-CPD "C00078" NIL |kaipa| 3311532640 NIL NIL) (CAS "73-22-3")) ((KNAPSACK "C00001396" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "6305" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "6923516" NIL |taltman| 3451921010 NIL NIL) (CAS "6912-86-3") (LIGAND-CPD "C00078" NIL |kaipa| 3311532640 NIL NIL) (CAS "73-22-3"))
THR L-threonine ((PUBCHEM "6995276" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00188" NIL |kaipa| 3311532639 NIL NIL) (CAS "72-19-5")) ((KNAPSACK "C00001394" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "6995276" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00188" NIL |kaipa| 3311532639 NIL NIL) (CAS "72-19-5"))
SER L-serine ((CHEBI "35243" NIL |taltman| 3452363324 NIL NIL) (PUBCHEM "6857552" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00065" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-45-1")) ((KNAPSACK "C00001393" NIL |achi1| 3445698173 NIL NIL) (CHEBI "35243" NIL |taltman| 3452363324 NIL NIL) (PUBCHEM "6857552" NIL |taltman| 3451921010 NIL NIL) (KNAPKSACK "C00001393") (LIGAND "C00065" NIL |kaipa| 3311532639 NIL NIL) (LIGAND-CPD "C00065" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-45-1"))
PRO L-proline ((PUBCHEM "25246272" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00148" NIL |kaipa| 3311532639 NIL NIL) (CAS "147-85-3")) ((PUBCHEM "25246272" NIL |taltman| 3451921010 NIL NIL) (KNAPSACK "C00001388" NIL |achi1| 3445698172 NIL NIL) (LIGAND-CPD "C00148" NIL |kaipa| 3311532639 NIL NIL) (CAS "147-85-3"))
PHE L-phenylalanine ((PUBCHEM "6925665" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00079" NIL |kaipa| 3311532639 NIL NIL) (CAS "63-91-2")) ((KNAPSACK "C00001386" NIL |achi1| 3445698172 NIL NIL) (PUBCHEM "6925665" NIL |taltman| 3451921010 NIL NIL) (CAS "3617-44-5") (LIGAND-CPD "C00079" NIL |kaipa| 3311532639 NIL NIL) (CAS "63-91-2"))
MET L-methionine ((CHEBI "16643" NIL |caspi| 3459197066 NIL NIL) (PUBCHEM "84815" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00073" NIL |kaipa| 3311532639 NIL NIL) (CAS "63-68-3")) ((PUBCHEM "84815" NIL |taltman| 3448034169 NIL NIL) (CHEBI "16643" NIL |caspi| 3459197066 NIL NIL) (KNAPSACK "C00001379" NIL |achi1| 3445698171 NIL NIL) (PUBCHEM "5255805" NIL |taltman| 3451921010 NIL NIL) (CAS "7005-18-7") (LIGAND-CPD "C00073" NIL |kaipa| 3311532639 NIL NIL) (CAS "63-68-3"))
LYS L-lysine ((CHEBI "32564" NIL |taltman| 3452363426 NIL NIL) (PUBCHEM "5242389" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00047" NIL |kawakami| 3276028494 NIL NIL) (CAS "56-87-1")) ((PUBCHEM "5242389" NIL |taltman| 3451921010 NIL NIL) (CHEBI "32564" NIL |taltman| 3452363426 NIL NIL) (KNAPSACK "C00001378" NIL |achi1| 3445698171 NIL NIL) (LIGAND-CPD "C00047" NIL |kawakami| 3276028494 NIL NIL) (CAS "56-87-1"))
LEU L-leucine ((PUBCHEM "5255803" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00123" NIL |kaipa| 3311532639 NIL NIL) (NCI "46709") (CAS "61-90-5")) ((KNAPSACK "C00001377" NIL |achi1| 3445698171 NIL NIL) (PUBCHEM "5255803" NIL |taltman| 3451921010 NIL NIL) (CAS "7005-03-0") (LIGAND-CPD "C00123" NIL |kaipa| 3311532639 NIL NIL) (NCI "46709") (CAS "61-90-5"))
L-ALPHA-ALANINE L-alanine ((PUBCHEM "7311724" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00041" NIL |kaipa| 3311532638 NIL NIL) (CAS "56-41-7")) ((KNAPSACK "C00001332" NIL |achi1| 3445698170 NIL NIL) (PUBCHEM "5950" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "7311724" NIL |taltman| 3451921010 NIL NIL) (CAS "6898-94-8") (LIGAND-CPD "C00041" NIL |kaipa| 3311532638 NIL NIL) (CAS "56-41-7"))
ILE L-isoleucine ((PUBCHEM "25244449" NIL |taltman| 3451921010 NIL NIL) (CAS "73-32-5" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00407" NIL |kaipa| 3311532639 NIL NIL)) ((KNAPSACK "C00001374" NIL |achi1| 3445698170 NIL NIL) (PUBCHEM "25244449" NIL |taltman| 3451921010 NIL NIL) (CAS "7004-09-3") (CAS "73-32-5" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00407" NIL |kaipa| 3311532639 NIL NIL))
HIS L-histidine ((PUBCHEM "3651426" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00135" NIL |kr| 3346617700 NIL NIL) (CAS "71-00-1")) ((PUBCHEM "3651426" NIL |taltman| 3451921010 NIL NIL) (CAS "7006-35-1") (LIGAND-CPD "C00135" NIL |kr| 3346617700 NIL NIL) (CAS "71-00-1"))
GLY glycine ((PUBCHEM "5257127" NIL |taltman| 3451921010 NIL NIL) (KNAPSACK "C00001361" NIL |achi1| 3445698168 NIL NIL) (LIGAND-CPD "C00037" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-40-6")) ((KNAPSACK "C00001361" NIL |achi1| 3445698168 NIL NIL) (PUBCHEM "5257127" NIL |taltman| 3451921010 NIL NIL) (KNAPKSACK "C00001361") (LIGAND-CPD "C00037" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-40-6"))
GLT L-glutamate ((KNAPSACK "C00001358" NIL |achi1| 3445698168 NIL NIL) (CHEBI "29985" NIL |taltman| 3452363479 NIL NIL) (PUBCHEM "5460299" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00025" NIL |keseler| 3341253891 NIL NIL) (CAS "56-86-0")) ((PUBCHEM "5460299" NIL |taltman| 3451921010 NIL NIL) (CHEBI "29985" NIL |taltman| 3452363479 NIL NIL) (KNAPSACK "C00001358" NIL |achi1| 3445698168 NIL NIL) (KNAPKSACK "C00001358") (CAS "6893-26-1") (LIGAND "C00217" NIL |kaipa| 3311532640 NIL NIL) (LIGAND-CPD "C00025" NIL |keseler| 3341253891 NIL NIL) (CAS "56-86-0"))
GLN L-glutamine ((PUBCHEM "25244553" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00064" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-85-9" NIL |keseler| 3341253091 NIL NIL)) ((KNAPSACK "C00001359" NIL |achi1| 3445698168 NIL NIL) (PUBCHEM "25244553" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00064" NIL |kaipa| 3311532639 NIL NIL) (CAS "56-85-9" NIL |keseler| 3341253091 NIL NIL))
ASN L-asparagine ((PUBCHEM "5247114" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00152" NIL |kaipa| 3311532638 NIL NIL) (CAS "70-47-3")) ((KNAPSACK "C00001341" NIL |achi1| 3445698159 NIL NIL) (CAS "7006-34-0") (LIGAND-CPD "C00152" NIL |kaipa| 3311532638 NIL NIL) (CAS "70-47-3"))
ARG L-arginine ((CHEBI "32696" NIL |taltman| 3452363417 NIL NIL) (PUBCHEM "5231987" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00062" NIL |kr| 3346617700 NIL NIL) (CAS "74-79-3")) ((PUBCHEM "5231987" NIL |taltman| 3451921010 NIL NIL) (CHEBI "32696" NIL |taltman| 3452363417 NIL NIL) (KNAPSACK "C00001340" NIL |achi1| 3445698159 NIL NIL) (CAS "7004-12-8") (LIGAND-CPD "C00062" NIL |kr| 3346617700 NIL NIL) (CAS "74-79-3"))
CPD-6181 β-alanine betaine ((CHEBI "28825" NIL |taltman| 3452363293 NIL NIL) (PUBCHEM "441440" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C08263" NIL |kr| 3410284649 NIL NIL)) NIL
CPD-6142 N,N-dimethyl-β-alanine (PUBCHEM 25201408 NIL taltman 3448034169 NIL NIL) NIL
CPD-6141 N-methyl-β-alanine (PUBCHEM 25202453 NIL taltman 3448034169 NIL NIL) NIL
3-METHYLTHIOPROPYLHYDROXAMIC-ACID 4-methylthiobutylhydroximate (PUBCHEM 25202476 NIL taltman 3448034169 NIL NIL) NIL
3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE 3-methylthiopropyl-desulfoglucosinolate (PUBCHEM 25246161 NIL taltman 3451921009 NIL NIL) NIL
3-METHYLTHIOPROPANALDOXIME 4-methylthiobutanaldoxime ((CHEBI "50705" NIL |taltman| 3452362868 NIL NIL) (PUBCHEM "25010747" NIL |taltman| 3451921010 NIL NIL)) NIL
PHENYLACETOTHIOHYDROXIMATE phenylacetothiohydroximate ((PUBCHEM "25202663" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03719" NIL |kr| 3410284650 NIL NIL)) NIL
INDOLE-3-ACETALDOXIME indole-3-acetaldoxime ((CHEBI "17545" NIL |taltman| 3452438205 NIL NIL) (PUBCHEM "5371769" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02937" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C02937" NIL |kr| 3410284650 NIL NIL))
CPD-1862 indolylmethyl-desulfoglucosinolate (PUBCHEM 25244343 NIL taltman 3451921010 NIL NIL) NIL
CPD-1861 indolylmethylthiohydroximate ((LIGAND-CPD "C16516" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200900" NIL |taltman| 3448034169 NIL NIL)) NIL
BENZYL-DESULFOGLUCOSINOLATE benzyl-desulfoglucosinolate (PUBCHEM 25245843 NIL taltman 3451921009 NIL NIL) NIL
ACETYL-GLU N-acetyl-L-glutamate ((PUBCHEM "21880553" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00624" NIL |kaipa| 3311532629 NIL NIL) (CAS "1188-37-0")) ((LIGAND-CPD "C00624" NIL |kaipa| 3311532629 NIL NIL) (CAS "1188-37-0"))
5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE 5-phosphoribosyl-N-formylglycineamidine ((PUBCHEM "25244446" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04640" NIL |keseler| 3342800794 NIL NIL)) ((PUBCHEM "440417" NIL |keseler| 3342800794 NIL NIL) (LIGAND-CPD "C04640" NIL |keseler| 3342800794 NIL NIL))
5-PHOSPHO-RIBOSYL-GLYCINEAMIDE 5-phospho-ribosyl-glycineamide ((PUBCHEM "25244572" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03838" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03838" NIL |kr| 3346617699 NIL NIL))
5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE 5'-phosphoribosyl-N-formylglycineamide ((PUBCHEM "25245380" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04376" NIL |keseler| 3342456871 NIL NIL)) ((PUBCHEM "440313" NIL |keseler| 3342456871 NIL NIL) (LIGAND-CPD "C04376" NIL |keseler| 3342456871 NIL NIL))
CPD-9700 hypoglycin B ((PUBCHEM "25246042" NIL |taltman| 3451921009 NIL NIL) (|Wikipedia| "Hypoglycin_B" NIL |dreher| 3413225681 NIL NIL) (LIGAND-CPD "C08280" NIL |dreher| 3413224794 NIL NIL)) ((|Wikipedia| "Hypoglycin_B" NIL |dreher| 3413225681 NIL NIL) (LIGAND-CPD "C08280" NIL |dreher| 3413224794 NIL NIL) (PUBCHEM "108105" NIL |dreher| 3413224794 NIL NIL))
4-AMINO-BUTYRALDEHYDE 4-aminobutanal ((PUBCHEM "25245200" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00555" NIL |kr| 3346617701 NIL NIL) (CAS "4390-05-0")) ((LIGAND-CPD "C00555" NIL |kr| 3346617701 NIL NIL) (CAS "4390-05-0"))
SPERMINE spermine ((PUBCHEM "446718" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00750" NIL |kr| 3410284650 NIL NIL) (CAS "71-44-3")) ((LIGAND-CPD "C00750" NIL |kr| 3410284650 NIL NIL) (CAS "71-44-3"))
CPD-6121 1-(3-aminopropyl)-4-aminobutanal (PUBCHEM 25203056 NIL taltman 3448034169 NIL NIL) NIL
CPD-394 N-methylputrescine ((PUBCHEM "21668242" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02723" NIL |kr| 3410284649 NIL NIL)) NIL
PHENYLETHYLAMINE phenylethylamine ((PUBCHEM "448751" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05332" NIL |kr| 3346617701 NIL NIL) (CAS "64-04-0")) ((LIGAND-CPD "C05332" NIL |kr| 3346617701 NIL NIL) (CAS "64-04-0"))
ACETONE acetone ((CHEBI "15347" NIL |taltman| 3452363451 NIL NIL) (PUBCHEM "180" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00207" NIL |krieger| 3261332741 NIL NIL) (CAS "67-64-1")) ((LIGAND-CPD "C00207" NIL |krieger| 3261332741 NIL NIL) (CAS "67-64-1"))
GERANIAL geranial ((CHEBI "16980" NIL |taltman| 3452438254 NIL NIL) (PUBCHEM "638011" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01499" NIL |kr| 3410284649 NIL NIL) (NCI "6170") (CAS "5392-40-5")) ((PUBCHEM "638011" NIL |anuradha| 3413824397 NIL NIL) (LIGAND-CPD "C01499" NIL |kr| 3410284649 NIL NIL) (NCI "6170") (CAS "5392-40-5"))
METHYL-GLYOXAL methylglyoxal ((CHEBI "17158" NIL |taltman| 3452363371 NIL NIL) (PUBCHEM "880" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00546" NIL |kr| 3346617698 NIL NIL) (CAS "78-98-8")) ((LIGAND-CPD "C00546" NIL |kr| 3346617698 NIL NIL) (CAS "78-98-8"))
TRANS-2-HEXENAL trans-2-hexenal ((PUBCHEM "5281168" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C08497" NIL |kr| 3410284649 NIL NIL) (CAS "6728-26-3")) ((LIGAND-CPD "C08497" NIL |kr| 3410284649 NIL NIL) (CAS "6728-26-3"))
CIS-3-HEXENAL cis-3-hexenal ((PUBCHEM "643941" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C16310" NIL |kr| 3410284649 NIL NIL) (CAS "6789-80-6")) ((LIGAND-CPD "C16310" NIL |kr| 3410284649 NIL NIL) (CAS "6789-80-6"))
SORBITOL D-sorbitol ((CHEBI "17924" NIL |taltman| 3452363480 NIL NIL) (PUBCHEM "5780" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00794" NIL |kaipa| 3311532622 NIL NIL) (CAS "50-70-4")) ((LIGAND-CPD "C00794" NIL |kaipa| 3311532622 NIL NIL) (CAS "50-70-4") (PUBCHEM "5780" NIL |keseler| 3342457714 NIL NIL))
MANNITOL D-mannitol ((CHEBI "16899" NIL |taltman| 3452363371 NIL NIL) (PUBCHEM "6251" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00392" NIL |kaipa| 3311532622 NIL NIL) (CAS "69-65-8")) ((LIGAND-CPD "C00392" NIL |kaipa| 3311532622 NIL NIL) (CAS "69-65-8"))
GLYCEROL glycerol ((CHEBI "17754" NIL |taltman| 3452363527 NIL NIL) (PUBCHEM "753" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00116" NIL |kaipa| 3311532622 NIL NIL) (CAS "56-81-5")) ((LIGAND-CPD "C00116" NIL |kaipa| 3311532622 NIL NIL) (CAS "56-81-5"))
CPD-8997 (3S)-linalool ((LIGAND-CPD "C11389" NIL |taltman| 3452530247 NIL NIL) (CHEBI "98" NIL |taltman| 3452363224 NIL NIL) (PUBCHEM "67179" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-8996 (3R)-linalool ((LIGAND-CPD "C11388" NIL |taltman| 3452530114 NIL NIL) (CHEBI "28" NIL |taltman| 3452363253 NIL NIL) (PUBCHEM "443158" NIL |taltman| 3448034169 NIL NIL)) ((PUBCHEM "14718455" NIL |anuradha| 3398104229 NIL NIL))
GERANIOL geraniol ((CHEBI "17447" NIL |taltman| 3452438091 NIL NIL) (PUBCHEM "637566" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01500" NIL |kr| 3410284650 NIL NIL) (NCI "9279") (CAS "106-24-1")) ((LIGAND-CPD "C01500" NIL |kr| 3410284650 NIL NIL) (NCI "9279") (CAS "106-24-1"))
CPD-9762 neral ((LIGAND-CPD "C09847" NIL |taltman| 3452530183 NIL NIL) (CHEBI "29020" NIL |taltman| 3452363591 NIL NIL) (PUBCHEM "643779" NIL |taltman| 3451921009 NIL NIL)) ((PUBCHEM "643779" NIL |anuradha| 3413827835 NIL NIL))
CPD-1905 (+)-neomenthol ((CHEBI "15402" NIL |taltman| 3452363590 NIL NIL) (PUBCHEM "439263" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00553" NIL |kr| 3410284649 NIL NIL)) NIL
--MENTHOL (-)-menthol ((CHEBI "15409" NIL |taltman| 3452363528 NIL NIL) (PUBCHEM "16666" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00400" NIL |kr| 3410284649 NIL NIL) (NCI "62788") (CAS "2216-51-5")) ((NCI "62788") (CAS "2216-51-5"))
CPD-8046 D-pinitol ((LIGAND-CPD "C03844" NIL |taltman| 3452530620 NIL NIL) (CHEBI "28548" NIL |taltman| 3452438242 NIL NIL) (PUBCHEM "164619" NIL |taltman| 3448034169 NIL NIL)) ((LIGAND-CPD "C03844" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "439990" NIL |hopkinso| 3317147362 NIL NIL))
5-O-METHYL-MYO-INOSITOL sequoyitol ((LIGAND-CPD "C03365" NIL |taltman| 3452530459 NIL NIL) (CHEBI "15975" NIL |taltman| 3452363280 NIL NIL) (PUBCHEM "439990" NIL |taltman| 3448034169 NIL NIL) (CAS "523-92-2")) ((LIGAND-CPD "C03365" NIL |sreddy| 3294764542 NIL NIL) (CAS "523-92-2"))
4-METHYL-MYO-INOSITOL D-ononitol ((LIGAND-CPD "C03365" NIL |taltman| 3452530459 NIL NIL) (CHEBI "15975" NIL |taltman| 3452363280 NIL NIL) (PUBCHEM "439990" NIL |taltman| 3448034169 NIL NIL)) NIL
INOSITOL-1-4-5-TRISPHOSPHATE D-myo-inositol (1,4,5)-trisphosphate ((LIGAND-CPD "C01245" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "21761708" NIL |taltman| 3451921010 NIL NIL) (CAS "85166-31-0" NIL |hopkinso| 3309792823 NIL NIL) (CAS "88269-39-0" NIL |hopkinso| 3309792823 NIL NIL)) ((CAS "85166-31-0" NIL |hopkinso| 3309792823 NIL NIL) (CAS "88269-39-0" NIL |hopkinso| 3309792823 NIL NIL))
INOSITOL-1-3-4-TRIPHOSPHATE D-myo-inositol (1,3,4)-trisphosphate ((LIGAND-CPD "C01243" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201948" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-6782 D-myo-inositol (2,3,4) trisphosphate (PUBCHEM 25244128 NIL taltman 3451921010 NIL NIL) (PUBCHEM 25200766 NIL taltman 3448034169 NIL NIL)
CPD-6745 D-myo-inositol (1,2,3) trisphosphate (PUBCHEM 25244812 NIL taltman 3451921010 NIL NIL) (PUBCHEM 25201761 NIL taltman 3448034169 NIL NIL)
CPD-6744 D-myo-inositol (1,2,6) trisphosphate (PUBCHEM 25244400 NIL taltman 3451921010 NIL NIL) (PUBCHEM 25201188 NIL taltman 3448034169 NIL NIL)
CPD-6681 D-myo-inositol (3,4,6)-trisphosphate (PUBCHEM 25200986 NIL taltman 3448034169 NIL NIL) NIL
INOSITOL-1456-TETRAKISPHOSPHATE D-myo-inositol (1,4,5,6)-tetrakisphosphate ((CHEBI "16067" NIL |kothari| 3456245482 NIL NIL) (LIGAND-CPD "C11555" NIL |kothari| 3456245482 NIL NIL) (PUBCHEM "25201642" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-6781 D-myo-inositol (1,2,3,4) tetrakisphosphate (PUBCHEM 25244337 NIL taltman 3451921010 NIL NIL) (PUBCHEM 25201091 NIL taltman 3448034169 NIL NIL)
CPD-6742 D-myo-inositol (1,2,5,6) tetrakisphosphate (PUBCHEM 25244938 NIL taltman 3451921009 NIL NIL) (PUBCHEM 25201947 NIL taltman 3448034169 NIL NIL)
CPD-506 D-myo-inositol (1,3,4,5)-tetrakisphosphate ((LIGAND-CPD "C01272" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "24742076" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-505 D-myo-inositol (1,3,4,6)-tetrakisphosphate ((LIGAND-CPD "C04477" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25201336" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-178 D-myo-inositol (3,4,5,6)-tetrakisphosphate ((PUBCHEM "25201333" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04520" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C04520" NIL |kr| 3410284649 NIL NIL))
MI-HEXAKISPHOSPHATE phytate ((PUBCHEM "21584050" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01204" NIL |kr| 3346617701 NIL NIL)) ((PUBCHEM "16752675" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01204" NIL |kr| 3346617701 NIL NIL))
MI-PENTAKISPHOSPHATE D-myo-inositol (1,2,3,4,5)-pentakisphosphate ((PUBCHEM "25246002" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04579" NIL |sreddy| 3297178366 NIL NIL)) ((PUBCHEM "25203450" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04579" NIL |sreddy| 3297178366 NIL NIL))
CPD-6741 D-myo-inositol (1,2,3,5,6) pentakisphosphate (PUBCHEM 25246187 NIL taltman 3451921009 NIL NIL) (PUBCHEM 25203733 NIL taltman 3448034169 NIL NIL)
CPD-6661 D-myo-inositol (1,2,3,4,6)-pentakisphosphate (PUBCHEM 23615305 NIL taltman 3448034169 NIL NIL) NIL
CPD-534 D-myo-inositol (1,2,4,5,6)-pentakisphosphate ((LIGAND-CPD "C04563" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245416" NIL |taltman| 3451921010 NIL NIL) (CAS "20298-95-7")) ((PUBCHEM "25202636" NIL |taltman| 3448034169 NIL NIL) (CAS "20298-95-7"))
D-MYO-INOSITOL-34-BISPHOSPHATE D-myo-inositol (3,4)-bisphosphate ((LIGAND-CPD "C04063" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "21120281" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-6783 D-myo-inositol (2,4) bisphosphate (PUBCHEM 25245743 NIL taltman 3451921009 NIL NIL) (PUBCHEM 25203091 NIL taltman 3448034169 NIL NIL)
CPD-6747 D-myo-inositol (1,2) bisphosphate (PUBCHEM 25245835 NIL taltman 3451921009 NIL NIL) (PUBCHEM 25203218 NIL taltman 3448034169 NIL NIL)
D-MYO-INOSITOL-1-MONOPHOSPHATE D-myo-inositol (1)-monophosphate ((PUBCHEM "5288642" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01177" NIL |sreddy| 3300739007 NIL NIL)) ((LIGAND-CPD "C01177" NIL |sreddy| 3300739007 NIL NIL))
CPD-6746 D-myo-inositol (2) monophosphate (PUBCHEM 25200860 NIL taltman 3451921009 NIL NIL) (PUBCHEM 25203550 NIL taltman 3448034169 NIL NIL)
1-L-MYO-INOSITOL-1-P D-myo-inositol (3)-monophosphate ((LIGAND-CPD "C04006" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "5288700" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "5288700" NIL |taltman| 3451921010 NIL NIL))
CPD-8258 fagopyritol A3 (PUBCHEM 10283250 NIL taltman 3448034169 NIL NIL) NIL
CPD-8256 fagopyritol A2 (PUBCHEM 10278846 NIL taltman 3448034169 NIL NIL) NIL
CPD-8255 fagopyritol B3 (PUBCHEM 9896047 NIL taltman 3448034169 NIL NIL) NIL
CPD-8254 fagopyritol B2 (PUBCHEM 9957786 NIL taltman 3448034169 NIL NIL) NIL
CPD-8058 D-galactosylononitol (PUBCHEM 25202605 NIL taltman 3448034169 NIL NIL) NIL
CPD-8049 ciceritol (PUBCHEM 10142653 NIL taltman 3448034169 NIL NIL) NIL
CPD-8047 galactopinitol A (PUBCHEM 25201084 NIL taltman 3448034169 NIL NIL) NIL
CPD-458 galactinol ((LIGAND-CPD "C01235" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202439" NIL |taltman| 3448034169 NIL NIL)) NIL
MYO-INOSITOL myo-inositol ((LIGAND-CPD "C00137" NIL |taltman| 3452530718 NIL NIL) (CHEBI "24848" NIL |taltman| 3452438073 NIL NIL) (PUBCHEM "892" NIL |taltman| 3448034169 NIL NIL) (CAS "6917-35-7" NIL |hopkinso| 3309793078 NIL NIL) (CAS "87-89-8" NIL |kr| 3346617699 NIL NIL)) ((KNAPSACK "C00001164" NIL |achi1| 3445698172 NIL NIL) (CHEBI "17268" NIL |kadreher| 3428366272 NIL NIL) (LIGAND-CPD "C00137" NIL |taltman| 3452530718 NIL NIL) (CHEBI "24848" NIL |taltman| 3452438073 NIL NIL) (PUBCHEM "892" NIL |taltman| 3448034169 NIL NIL) (CAS "6917-35-7" NIL |hopkinso| 3309793078 NIL NIL) (CAS "87-89-8" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00137" NIL |kaipa| 3311532643 NIL NIL))
SPHINGOSINE sphingosine ((LIGAND-CPD "C00319" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25246036" NIL |taltman| 3451921010 NIL NIL)) NIL
TRANS-2-HEXENOL trans-2-hexenol (PUBCHEM 5318042 NIL taltman 3451921009 NIL NIL) NIL
CIS-3-HEXENOL cis-3-hexenol ((LIGAND-CPD "C08492" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "5284503" NIL |taltman| 3451921009 NIL NIL) (NCI "74451") (CAS "928-96-1")) ((NCI "74451") (CAS "928-96-1"))
CPD-195 octanoate ((CHEBI "25646" NIL |taltman| 3452363409 NIL NIL) (PUBCHEM "119389" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06423" NIL |kr| 3346617699 NIL NIL) (NCI "5024") (CAS "124-07-2")) ((LIGAND-CPD "C06423" NIL |kr| 3346617699 NIL NIL) (NCI "5024") (CAS "124-07-2"))
SUC succinate ((CHEBI "30031" NIL |taltman| 3452438129 NIL NIL) (PUBCHEM "160419" NIL |taltman| 3451921010 NIL NIL) (CAS "110-15-6" NIL |hopkinso| 3311801415 NIL NIL) (LIGAND-CPD "C00042") (LIGAND-CPD "C00042" NIL |kr| 3346617700 NIL NIL) (CAS "110-15-6")) ((KNAPSACK "C00001205" NIL |achi1| 3445698173 NIL NIL) (PUBCHEM "160419" NIL |taltman| 3451921010 NIL NIL) (CHEBI "30031" NIL |taltman| 3452438129 NIL NIL) (CHEBI "15741") (LIGAND-CPD "C00042") (PUBCHEM "1110") (CAS "110-15-6" NIL |hopkinso| 3311801415 NIL NIL) (LIGAND-CPD "C00042" NIL |kr| 3346617700 NIL NIL) (CAS "110-15-6"))
MAL (S)-malate ((PUBCHEM "5459792" NIL |taltman| 3448034169 NIL NIL) (CHEBI "15589" NIL |taltman| 3452363473 NIL NIL) (CAS "97-67-6" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00149" NIL |kr| 3346617699 NIL NIL) (CAS "6915-15-7")) ((CAS "97-67-6" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00149" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00497" NIL |kaipa| 3311532622 NIL NIL) (CAS "6915-15-7"))
L-ASPARTATE L-aspartate ((CHEBI "35391" NIL |taltman| 3452363248 NIL NIL) (PUBCHEM "5460542" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00049" NIL |kr| 3346617701 NIL NIL) (CAS "56-84-8")) ((KNAPSACK "C00001342" NIL |achi1| 3445698171 NIL NIL) (CHEBI "35391" NIL |taltman| 3452363248 NIL NIL) (PUBCHEM "5460542" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00049" NIL |kr| 3346617701 NIL NIL) (CAS "56-84-8"))
FUM fumarate ((CHEBI "29806" NIL |taltman| 3452438104 NIL NIL) (PUBCHEM "5460307" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00122" NIL |kr| 3346617698 NIL NIL) (CAS "110-17-8")) ((KNAPSACK "C00001183" NIL |rleitao| 3436715046 NIL NIL) (PUBCHEM "5460307" NIL |taltman| 3451921010 NIL NIL) (CHEBI "29806" NIL |taltman| 3452438104 NIL NIL) (LIGAND-CPD "C00122" NIL |kr| 3346617698 NIL NIL) (CAS "110-17-8"))
OCTADEC-9-ENE-118-DIOIC-ACID octadecenedioate (PUBCHEM 20482290 NIL taltman 3451921009 NIL NIL) (PUBCHEM 9543674 NIL peifenz 3432660200 NIL NIL)
THREO-DS-ISO-CITRATE D-threo-isocitrate ((CHEBI "15562" NIL |taltman| 3452363561 NIL NIL) (PUBCHEM "5459771" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00311" NIL |kr| 3346617700 NIL NIL)) ((CAS "30810-51-6" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00311" NIL |kr| 3346617700 NIL NIL) (CAS "320-77-4"))
L-LACTATE L-lactate ((CHEBI "16651" NIL |taltman| 3452363485 NIL NIL) (PUBCHEM "5460161" NIL |taltman| 3451921010 NIL NIL) (CAS "79-33-4" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00186" NIL |kr| 3346617700 NIL NIL)) ((CAS "50-21-5" NIL |hopkinso| 3311801781 NIL NIL) (CAS "598-82-3" NIL |hopkinso| 3311801781 NIL NIL) (CAS "79-33-4" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00186" NIL |kr| 3346617700 NIL NIL))
D-LACTATE D-lactate ((CHEBI "16004" NIL |taltman| 3452363573 NIL NIL) (PUBCHEM "5460179" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00256" NIL |kr| 3346617700 NIL NIL) (CAS "10326-41-7")) ((LIGAND-CPD "C00256" NIL |kr| 3346617700 NIL NIL) (CAS "10326-41-7"))
18-HYDROXYOLEATE 18-hydroxyoleate (PUBCHEM 25245753 NIL taltman 3451921009 NIL NIL) NIL
18-OXOOLEATE 18-oxo-oleate (PUBCHEM 25245507 NIL taltman 3451921009 NIL NIL) NIL
DODECANOATE laurate ((CHEBI "18262" NIL |taltman| 3452363583 NIL NIL) (PUBCHEM "4149208" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02679" NIL |kr| 3346617701 NIL NIL) (NCI "5026") (CAS "143-07-7")) ((CHEBI "30805" NIL |kadreher| 3428364718 NIL NIL) (LIGAND-CPD "C02679" NIL |kr| 3346617701 NIL NIL) (NCI "5026") (CAS "143-07-7"))
12-OXO-TRANS-10-DODECENOATE 12-oxo-trans-10-dodecenoate ((PUBCHEM "15388629" NIL |taltman| 3451921009 NIL NIL) (CHEBI "19144" NIL |dreher| 3414424454 NIL NIL) (LIGAND-CPD "C16309" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C16309" NIL |kr| 3410284650 NIL NIL) (CHEBI "19144" NIL |dreher| 3414424454 NIL NIL) (PUBCHEM "5312889" NIL |dreher| 3414424454 NIL NIL))
12-OXO-CIS-9-DODECENOATE 12-oxo-cis-9-dodecenoate ((PUBCHEM "25243932" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C16311" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C16311" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "543432" NIL |hopkinso| 3324399001 NIL NIL))
STEARIC_ACID stearate ((CHEBI "25629" NIL |taltman| 3452363409 NIL NIL) (PUBCHEM "3033836" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01530" NIL |kr| 3346617699 NIL NIL) (CAS "57-11-4")) ((LIGAND-CPD "C01530" NIL |kr| 3346617699 NIL NIL) (CAS "57-11-4"))
PALMITATE palmitate ((CHEBI "29889" NIL |taltman| 3452363583 NIL NIL) (PUBCHEM "504166" NIL |taltman| 3451921010 NIL NIL) (|Wikipedia| "Palmitic_acid" NIL |caspi| 3426256326 NIL NIL) (LIGAND-CPD "C00249" NIL |keseler| 3342470915 NIL NIL) (CAS "57-10-3")) ((|Wikipedia| "Palmitic_acid" NIL |caspi| 3426256326 NIL NIL) (LIGAND-CPD "C00249" NIL |keseler| 3342470915 NIL NIL) (PUBCHEM "985" NIL |keseler| 3342470915 NIL NIL) (CAS "57-10-3"))
OLEATE-CPD oleate ((CHEBI "30823" NIL |taltman| 3452363583 NIL NIL) (PUBCHEM "5460221" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00712" NIL |keseler| 3342473037 NIL NIL) (CAS "112-80-1")) ((KNAPSACK "C00001232" NIL |achi1| 3445698172 NIL NIL) (PUBCHEM "5460221" NIL |taltman| 3451921010 NIL NIL) (CHEBI "30823" NIL |taltman| 3452363583 NIL NIL) (CHEBI "30823" NIL |kadreher| 3428351124 NIL NIL) (PUBCHEM "445639" NIL |keseler| 3342473037 NIL NIL) (LIGAND-CPD "C00712" NIL |keseler| 3342473037 NIL NIL) (CAS "112-80-1"))
LINOLEIC_ACID linoleate ((CHEBI "30245" NIL |taltman| 3452363450 NIL NIL) (PUBCHEM "5460332" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01595" NIL |kr| 3410284650 NIL NIL) (NCI "281243") (CAS "60-33-3")) ((LIGAND-CPD "C01595" NIL |kr| 3410284650 NIL NIL) (NCI "281243") (CAS "60-33-3"))
CPD-8477 petroselinate ((CHEBI "32375" NIL |taltman| 3452363349 NIL NIL) (PUBCHEM "5461010" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C08363" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C08363" NIL |kr| 3410284650 NIL NIL) (PUBCHEM "5281125" NIL |Tom Walk| 3370882120 NIL NIL))
CPD-730 OPC-8:0 ((LIGAND-CPD "C04780" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244083" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "25244083" NIL |taltman| 3451921010 NIL NIL))
CPD-729 12-oxo-cis-10,15-phytodienoate ((LIGAND-CPD "C01226" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25246059" NIL |taltman| 3451921009 NIL NIL)) ((PUBCHEM "25246059" NIL |taltman| 3451921009 NIL NIL))
CPD-728 12,13(S)-epoxylinolenate ((LIGAND-CPD "C04672" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244010" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "25244010" NIL |taltman| 3451921010 NIL NIL))
13-HYDROPEROXYOCTADECA-911-DIENOATE 13(S)-hydroperoxyoctadeca-9,11-dienoate ((LIGAND-CPD "C04717" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244708" NIL |taltman| 3451921010 NIL NIL)) NIL
PYRUVATE pyruvate ((KNAPSACK "C00001200" NIL |achi1| 3445698172 NIL NIL) (PUBCHEM "1060" NIL |taltman| 3448034169 NIL NIL) (CHEBI "15361" NIL |taltman| 3452363604 NIL NIL) (PUBCHEM "107735" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "c00022" NIL |kawakami| 3278871674 NIL NIL) (LIGAND-CPD "C00022" NIL |kr| 3346617699 NIL NIL) (CAS "127-17-3") (UM-BBD-CPD "c0159" NIL |kawakami| 3278871244 NIL NIL)) ((PUBCHEM "107735" NIL |taltman| 3451921010 NIL NIL) (CHEBI "15361" NIL |taltman| 3452363604 NIL NIL) (PUBCHEM "1060" NIL |taltman| 3448034169 NIL NIL) (KNAPSACK "C00001200" NIL |achi1| 3445698172 NIL NIL) (KNAPKSACK "C00001200") (LIGAND-CPD "C00022" NIL |kr| 3346617699 NIL NIL) (CAS "127-17-3") (LIGAND-CPD "c00022" NIL |kawakami| 3278871674 NIL NIL) (UM-BBD-CPD "c0159" NIL |kawakami| 3278871244 NIL NIL))
CPD-479 2-oxo-4-methylthiobutanoate ((LIGAND-CPD "C01180" NIL |taltman| 3459474374 NIL NIL) (CHEBI "16723" NIL |taltman| 3452363601 NIL NIL) (PUBCHEM "4584184" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "4584184" NIL |taltman| 3451921010 NIL NIL) (CHEBI "16723" NIL |taltman| 3452363601 NIL NIL))
CPD-7867 1-dodecanol ((CHEBI "28878" NIL |taltman| 3452363293 NIL NIL) (PUBCHEM "8193" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02277" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C02277" NIL |kr| 3410284650 NIL NIL))
5-10-METHENYL-THF 5,10-methenyltetrahydrofolate ((CHEBI "15638" NIL |taltman| 3452363346 NIL NIL) (PUBCHEM "644351" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00445" NIL |kr| 3346617701 NIL NIL) (CAS "7444-29-3")) ((LIGAND-CPD "C00445" NIL |kr| 3346617701 NIL NIL) (CAS "7444-29-3"))
VINORINE vinorine ((LIGAND-CPD "C11807" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25246304" NIL |taltman| 3451921009 NIL NIL)) NIL
TYRAMINE tyramine ((PUBCHEM "5249538" NIL |taltman| 3448034169 NIL NIL) (CAS "51-67-2" NIL |keseler| 3342280288 NIL NIL) (LIGAND-CPD "C00483" NIL |keseler| 3342280265 NIL NIL)) ((PUBCHEM "5249538" NIL |taltman| 3448034169 NIL NIL) (CAS "51-67-2" NIL |keseler| 3342280288 NIL NIL) (LIGAND-CPD "C00483" NIL |keseler| 3342280265 NIL NIL) (PUBCHEM "5610" NIL |keseler| 3342280265 NIL NIL))
TRYPTAMINE tryptamine ((PUBCHEM "3985862" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00398" NIL |kr| 3410284649 NIL NIL) (CAS "61-54-1")) ((LIGAND-CPD "C00398" NIL |kr| 3410284649 NIL NIL) (CAS "61-54-1"))
TROPINONE tropinone ((PUBCHEM "3551155" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00783" NIL |kr| 3410284650 NIL NIL) (NCI "118012") (CAS "532-24-1")) ((LIGAND-CPD "C00783" NIL |kr| 3410284650 NIL NIL) (NCI "118012") (CAS "532-24-1"))
TROPINE tropine ((LIGAND-CPD "C00729" NIL |kothari| 3452956404 NIL NIL) (CHEBI "15884" NIL |kothari| 3451924548 NIL NIL) (NCI "43870") (CAS "120-29-6")) ((NCI "43870") (CAS "120-29-6"))
THIAMINE-PYROPHOSPHATE thiamine diphosphate ((PUBCHEM "15938963" NIL |taltman| 3451921010 NIL NIL) (CAS "154-87-0" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00068" NIL |kr| 3346617699 NIL NIL)) ((CAS "154-87-0" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00068" NIL |kr| 3346617699 NIL NIL))
THIAMINE-P thiamine-phosphate ((CHEBI "37575" NIL |taltman| 3452363166 NIL NIL) (PUBCHEM "15942892" NIL |taltman| 3451921010 NIL NIL) (CAS "532-40-1" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C01081" NIL |kr| 3346617699 NIL NIL)) ((CAS "532-40-1" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C01081" NIL |kr| 3346617699 NIL NIL))
STRICTOSIDINE strictosidine ((PUBCHEM "25200341" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03470" NIL |kr| 3410284649 NIL NIL) (CAS "20824-29-7")) ((CAS "20824-29-7"))
SINAPYL-ALCOHOL sinapyl-alcohol ((CHEBI "28813" NIL |taltman| 3452363151 NIL NIL) (PUBCHEM "5280507" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C02325" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02325" NIL |kr| 3410284649 NIL NIL))
SINAPOYL-S-MALATE sinapoyl-(S)-malate ((CHEBI "15596" NIL |kothari| 3453132090 NIL NIL) (LIGAND-CPD "C02887" NIL |kothari| 3453132090 NIL NIL) (PUBCHEM "25245856" NIL |taltman| 3451921009 NIL NIL)) ((PUBCHEM "439836" NIL |hopkinso| 3317148591 NIL NIL))
SINAPOYL-COA sinapoyl-CoA ((LIGAND-CPD "C00411" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245887" NIL |taltman| 3451921009 NIL NIL)) NIL
SINAPATE sinapate ((CHEBI "30023" NIL |taltman| 3452363563 NIL NIL) (PUBCHEM "5460292" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00482" NIL |kr| 3410284649 NIL NIL) (NCI "59261") (CAS "530-59-6")) ((LIGAND-CPD "C00482" NIL |kr| 3410284649 NIL NIL) (NCI "59261") (CAS "530-59-6"))
SINAPALDEHYDE sinapaldehyde ((CHEBI "27949" NIL |taltman| 3452363451 NIL NIL) (PUBCHEM "5280802" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05610" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05610" NIL |kr| 3410284650 NIL NIL))
SHIKIMATE-5P shikimate-3-phosphate ((PUBCHEM "14506806" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03175" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03175" NIL |kr| 3346617699 NIL NIL))
SEROTONIN serotonin ((PUBCHEM "4048638" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00780" NIL |kr| 3410284649 NIL NIL) (CAS "50-67-9")) ((CAS "50-67-9"))
SECOLOGANIN-CPD secologanin ((CHEBI "18002" NIL |taltman| 3452363486 NIL NIL) (PUBCHEM "161276" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01852" NIL |sreddy| 3298298736 NIL NIL)) ((LIGAND-CPD "C01852" NIL |sreddy| 3298298736 NIL NIL))
SCOPOLETIN scopoletin ((CHEBI "17488" NIL |taltman| 3452363510 NIL NIL) (PUBCHEM "5280460" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01752" NIL |kr| 3410284649 NIL NIL) (NCI "405647")) ((LIGAND-CPD "C01752" NIL |kr| 3410284649 NIL NIL) (NCI "405647"))
SACCHAROPINE saccharopine ((LIGAND-CPD "C00449" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244871" NIL |taltman| 3451921010 NIL NIL) (CAS "997-68-2")) ((CAS "997-68-2"))
S-LACTOYL-GLUTATHIONE S-lactoyl-glutathione ((PUBCHEM "25244530" NIL |taltman| 3451921010 NIL NIL) (CAS "59-85-8" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C03451" NIL |kr| 3346617701 NIL NIL) (CAS "25138-66-3")) ((CAS "59-85-8" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C03451" NIL |kr| 3346617701 NIL NIL) (CAS "25138-66-3"))
S-ADENOSYLMETHIONINAMINE S-adenosyl-L-methioninamine ((CHEBI "15625" NIL |kothari| 3435333577 NIL NIL) (PUBCHEM "25203490" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01137" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C01137" NIL |kr| 3346617699 NIL NIL))
S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE S-adenosyl-4-methylthio-2-oxobutanoate ((CHEBI "16490" NIL |taltman| 3452363521 NIL NIL) (PUBCHEM "5459852" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04425" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C04425" NIL |kr| 3346617699 NIL NIL))
R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE R-4'-phosphopantothenoyl-L-cysteine ((PUBCHEM "25245609" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C04352" NIL |sreddy| 3299618408 NIL NIL)) ((LIGAND-CPD "C04352" NIL |sreddy| 3299618408 NIL NIL))
QUINOLINATE quinolinate ((CHEBI "29959" NIL |taltman| 3452363569 NIL NIL) (PUBCHEM "5460301" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03722" NIL |kr| 3346617700 NIL NIL) (CAS "89-00-9")) ((LIGAND-CPD "C03722" NIL |kr| 3346617700 NIL NIL) (CAS "89-00-9"))
PSEUDOTROPINE pseudotropine ((LIGAND-CPD "C02066" NIL |kothari| 3451924599 NIL NIL) (CHEBI "15742" NIL |kothari| 3451924599 NIL NIL) (NCI "43871") (CAS "135-97-7")) ((NCI "43871") (CAS "135-97-7"))
PRPP 5-phosphoribosyl 1-pyrophosphate ((PUBCHEM "20848918" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00119" NIL |kr| 3346617699 NIL NIL) (CAS "13270-65-0")) ((LIGAND-CPD "C00119" NIL |kr| 3346617699 NIL NIL) (CAS "13270-65-0"))
PREPHENATE prephenate ((CHEBI "29934" NIL |taltman| 3452363600 NIL NIL) (PUBCHEM "5460303" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00254" NIL |kr| 3346617701 NIL NIL) (CAS "126-49-8")) ((LIGAND-CPD "C00254" NIL |kr| 3346617701 NIL NIL) (CAS "126-49-8"))
PRENAL 3-methyl-2-butenal ((LIGAND-CPD "C07330" NIL |taltman| 3452530510 NIL NIL) (CHEBI "15825" NIL |taltman| 3452363450 NIL NIL) (PUBCHEM "61020" NIL |taltman| 3448034169 NIL NIL)) ((LIGAND-CPD "C07330" NIL |sreddy| 3298751043 NIL NIL))
PORPHOBILINOGEN porphobilinogen ((PUBCHEM "6921588" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00931" NIL |kr| 3346617701 NIL NIL) (CAS "487-90-1")) ((LIGAND-CPD "C00931" NIL |kr| 3346617701 NIL NIL) (CAS "487-90-1"))
PHYTOL phytol ((CHEBI "17327" NIL |taltman| 3452363466 NIL NIL) (PUBCHEM "5280435" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01389" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C01389" NIL |kr| 3410284649 NIL NIL))
PHYTOALEXIN-CMPD psoralen ((CHEBI "27616" NIL |taltman| 3452362955 NIL NIL) (PUBCHEM "6199" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09305" NIL |kr| 3410284649 NIL NIL) (NCI "404562")) ((LIGAND-CPD "C09305" NIL |kr| 3410284649 NIL NIL) (NCI "404562"))
PHOSPHORYL-ETHANOLAMINE phosphoryl-ethanolamine ((PUBCHEM "7059434" NIL |taltman| 3448034169 NIL NIL) (CAS "1071-23-4" NIL |kaipa| 3311532854 NIL NIL) (LIGAND-CPD "C00346" NIL |kr| 3410284650 NIL NIL) (CAS "1071-23-4")) ((LIGAND-CPD "C00346" NIL |kr| 3410284650 NIL NIL) (CAS "1071-23-4" NIL |kaipa| 3311532854 NIL NIL) (CAS "1071-23-4"))
PHOSPHORYL-CHOLINE phosphoryl-choline ((PUBCHEM "3330960" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00588" NIL |kr| 3410284649 NIL NIL) (CAS "107-73-3")) ((LIGAND-CPD "C00588" NIL |kr| 3410284649 NIL NIL) (CAS "107-73-3"))
PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate ((PUBCHEM "25246258" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04751" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04751" NIL |kr| 3346617700 NIL NIL))
PHOSPHO-ENOL-PYRUVATE phosphoenolpyruvate ((PUBCHEM "3674425" NIL |taltman| 3451921010 NIL NIL) (CAS "138-08-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00074" NIL |kr| 3346617701 NIL NIL)) ((PUBCHEM "3674425" NIL |taltman| 3451921010 NIL NIL) (CAS "73-89-2") (LIGAND-CPD "c00074" NIL |kawakami| 3278882364 NIL NIL) (CAS "138-08-9" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00074" NIL |kr| 3346617701 NIL NIL))
PHENYL-PYRUVATE phenylpyruvate ((CHEBI "18005" NIL |taltman| 3452363489 NIL NIL) (PUBCHEM "4592697" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00166" NIL |kr| 3346617699 NIL NIL) (CAS "156-06-9")) ((PUBCHEM "997" NIL |caspi| 3393004267 NIL NIL) (LIGAND-CPD "C00166" NIL |kr| 3346617699 NIL NIL) (CAS "156-06-9"))
PANTOYL-LACTONE (R)-pantolactone ((CHEBI "16719" NIL |taltman| 3452363481 NIL NIL) (PUBCHEM "439368" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01012" NIL |kr| 3410284650 NIL NIL) (CAS "599-04-2")) ((LIGAND-CPD "C01012" NIL |kr| 3410284650 NIL NIL) (CAS "599-04-2"))
PANTOTHENATE (R)-pantothenate ((CHEBI "29032" NIL |taltman| 3452363569 NIL NIL) (PUBCHEM "167945" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00864" NIL |kr| 3346617700 NIL NIL) (CAS "79-83-4")) ((KNAPSACK "C00001550" NIL |achi1| 3445698172 NIL NIL) (LIGAND-CPD "C00864" NIL |kr| 3346617700 NIL NIL) (CAS "79-83-4"))
PANTETHEINE-P 4'-phosphopantetheine ((PUBCHEM "25245905" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01134" NIL |kr| 3346617699 NIL NIL)) ((KNAPSACK "C00007448" NIL |achi1| 3445698172 NIL NIL) (LIGAND-CPD "C01134" NIL |kr| 3346617699 NIL NIL))
P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole ((PUBCHEM "25244502" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04823" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04823" NIL |kr| 3346617700 NIL NIL))
P-HYDROXY-PHENYLPYRUVATE 4-hydroxyphenylpyruvate ((CHEBI "36242" NIL |taltman| 3452363218 NIL NIL) (PUBCHEM "6971070" NIL |taltman| 3451921010 NIL NIL) (CAS "156-39-8") (LIGAND-CPD "C01179" NIL |keseler| 3342477624 NIL NIL)) ((PUBCHEM "6971070" NIL |taltman| 3451921010 NIL NIL) (CHEBI "36242" NIL |taltman| 3452363218 NIL NIL) (CAS "156-39-8") (PUBCHEM "979" NIL |keseler| 3342477624 NIL NIL) (LIGAND-CPD "C01179" NIL |keseler| 3342477624 NIL NIL))
P-COUMAROYL-COA 4-coumaroyl-CoA ((LIGAND-CPD "C00223" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244633" NIL |taltman| 3451921010 NIL NIL) (CHEBI "15499")) ((PUBCHEM "25244633" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00223" NIL |taltman| 3459474373 NIL NIL) (CHEBI "15499") (CHEBI "15346") (PUBCHEM "6816") (LIGAND-CPD "C00010"))
P-AMINO-BENZOATE p-aminobenzoate ((CHEBI "17836" NIL |taltman| 3452363561 NIL NIL) (PUBCHEM "4876" NIL |taltman| 3451921010 NIL NIL) (CAS "150-13-0" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00568" NIL |kr| 3346617701 NIL NIL)) ((CAS "150-13-0" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00568" NIL |kr| 3346617701 NIL NIL))
OXIDIZED-GLUTATHIONE glutathione disulfide ((PUBCHEM "25245992" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00127" NIL |kr| 3346617701 NIL NIL) (CAS "27025-41-8")) ((LIGAND-CPD "C00127" NIL |kr| 3346617701 NIL NIL) (CAS "27025-41-8"))
OXAMATE oxamate ((PUBCHEM "3017661" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01444" NIL |kr| 3346617699 NIL NIL) (CAS "471-47-6")) ((LIGAND-CPD "C01444" NIL |kr| 3346617699 NIL NIL) (CAS "471-47-6"))
OROTIDINE-5-PHOSPHATE orotidine-5'-phosphate ((PUBCHEM "25245207" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01103" NIL |kr| 3346617699 NIL NIL) (CAS "2149-82-8")) ((LIGAND-CPD "C01103" NIL |kr| 3346617699 NIL NIL) (CAS "2149-82-8"))
OROTATE orotate ((CHEBI "30839" NIL |taltman| 3452363570 NIL NIL) (PUBCHEM "1492348" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00295" NIL |kr| 3346617701 NIL NIL) (CAS "65-86-1")) ((LIGAND-CPD "C00295" NIL |kr| 3346617701 NIL NIL) (CAS "65-86-1"))
OLIGOSACCHARIDE-DIPHOSPHODOLICHOL oligosaccharide-diphosphodolichol ((PUBCHEM "25245889" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04213" NIL |sreddy| 3298400267 NIL NIL)) ((LIGAND-CPD "C04213" NIL |sreddy| 3298400267 NIL NIL))
OH-PYR hydroxypyruvate ((CHEBI "17180" NIL |taltman| 3452363343 NIL NIL) (PUBCHEM "4186339" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00168" NIL |kr| 3346617701 NIL NIL) (CAS "1113-60-6")) ((LIGAND-CPD "C00168" NIL |kr| 3346617701 NIL NIL) (CAS "1113-60-6"))
OBTUSIFOLIOL obtusifoliol ((PUBCHEM "25203494" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01943" NIL |sreddy| 3297800165 NIL NIL)) ((LIGAND-CPD "C01943" NIL |sreddy| 3297800165 NIL NIL))
O-UREIDOHOMOSERINE O-ureidohomoserine (PUBCHEM 25245717 NIL taltman 3451921009 NIL NIL) NIL
O-SUCCINYLBENZOATE o-succinylbenzoate ((CHEBI "18325" NIL |taltman| 3452363558 NIL NIL) (PUBCHEM "5459922" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02730" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C02730" NIL |kr| 3346617700 NIL NIL))
O-SINAPOYLCHOLINE O-sinapoylcholine ((CHEBI "16353" NIL |taltman| 3452363369 NIL NIL) (PUBCHEM "5280385" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C00933" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00933" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "89287" NIL |hopkinso| 3317148339 NIL NIL))
NONAPRENYL-4-HYDROXYBENZOATE nonaprenyl-4-hydroxybenzoate ((PUBCHEM "25244030" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03885" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C03885" NIL |kr| 3410284649 NIL NIL))
NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO (N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25246123 NIL taltman 3451921010 NIL NIL) NIL
NICOTINE nicotine ((PUBCHEM "6919000" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00745" NIL |kr| 3410284649 NIL NIL) (NCI "5065")) ((NCI "5065"))
NICOTINATE_NUCLEOTIDE nicotinate mononucleotide ((PUBCHEM "25245903" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01185" NIL |kr| 3346617700 NIL NIL) (CAS "321-02-8")) ((LIGAND-CPD "C01185" NIL |kr| 3346617700 NIL NIL) (CAS "321-02-8"))
NICOTINAMIDE_NUCLEOTIDE nicotinamide mononucleotide ((PUBCHEM "25245788" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00455" NIL |kr| 3346617700 NIL NIL) (CAS "1094-61-7")) ((LIGAND-CPD "C00455" NIL |kr| 3346617700 NIL NIL) (CAS "1094-61-7"))
N-HYDROXYL-TRYPTAMINE N-hydroxyl-tryptamine (PUBCHEM 13571630 NIL taltman 3448034169 NIL NIL) NIL
N-ALPHA-ACETYLORNITHINE N-acetyl-L-ornithine ((PUBCHEM "6992102" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00437" NIL |kr| 3346617700 NIL NIL) (CAS "2185-16-2")) ((LIGAND-CPD "C00437" NIL |kr| 3346617700 NIL NIL) (CAS "2185-16-2"))
N-ACETYL-GLUTAMYL-P N-acetylglutamyl-phosphate ((PUBCHEM "25244860" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04133" NIL |keseler| 3342465342 NIL NIL)) ((PUBCHEM "440236" NIL |keseler| 3342465342 NIL NIL) (LIGAND-CPD "C04133" NIL |keseler| 3342465342 NIL NIL))
N-ACETYL-D-GLUCOSAMINE-1-P N-acetyl-glucosamine-1-phosphate ((PUBCHEM "25243937" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04256" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C04256" NIL |kr| 3346617699 NIL NIL))
N-5-PHOSPHORIBOSYL-ANTHRANILATE N-(5'-phosphoribosyl)-anthranilate ((PUBCHEM "25245690" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C04302" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04302" NIL |kr| 3346617700 NIL NIL))
MEVALONATE (R)-mevalonate ((CHEBI "36464" NIL |caspi| 3459699850 NIL NIL) (LIGAND-CPD "C00418" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "4478250" NIL |taltman| 3451921010 NIL NIL)) ((CAS "150-97-0"))
MANNITOL-1P mannitol-1-phosphate ((PUBCHEM "23615341" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00644" NIL |kr| 3346617701 NIL NIL) (CAS "15806-48-1")) ((LIGAND-CPD "C00644" NIL |kr| 3346617701 NIL NIL) (CAS "15806-48-1"))
MANDELONITRILE mandelonitrile ((CHEBI "16910" NIL |taltman| 3452363468 NIL NIL) (PUBCHEM "10758" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00561" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00561" NIL |kr| 3410284649 NIL NIL))
LL-DIAMINOPIMELATE L,L-diaminopimelate ((PUBCHEM "1549100" NIL |taltman| 3451921010 NIL NIL) (CAS "583-93-7" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00666" NIL |kr| 3346617699 NIL NIL) (CAS "14289-34-0")) ((LIGAND-CPD "C00666" NIL |kr| 3346617699 NIL NIL) (CAS "583-93-7" NIL |kr| 3346617699 NIL NIL) (CAS "14289-34-0"))
LIPID-IV-A lipid IVA ((CHEBI "29056" NIL |kothari| 3456245051 NIL NIL) (LIGAND-CPD "C04919" NIL |kothari| 3456245051 NIL NIL) (PUBCHEM "10329123" NIL |taltman| 3451921010 NIL NIL)) NIL
LINAMARIN linamarin ((CHEBI "16441" NIL |taltman| 3452363508 NIL NIL) (PUBCHEM "11128" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01594" NIL |sreddy| 3295191149 NIL NIL) (CAS "554-35-8")) ((LIGAND-CPD "C01594" NIL |sreddy| 3295191149 NIL NIL) (CAS "554-35-8"))
L-PANTOATE L-pantoate ((CHEBI "15980" NIL |caspi| 3459700666 NIL NIL) (PUBCHEM "3283973" NIL |taltman| 3451921010 NIL NIL) (CAS "470-29-1" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00522" NIL |kr| 3346617700 NIL NIL)) ((KNAPSACK "C00007622" NIL |achi1| 3445698171 NIL NIL) (LIGAND-CPD "C00522" NIL |kr| 3346617700 NIL NIL) (CAS "470-29-1" NIL |kr| 3346617700 NIL NIL))
L-HISTIDINOL-P L-histidinol-phosphate ((PUBCHEM "25245017" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01100" NIL |kr| 3346617698 NIL NIL) (CAS "25679-93-0")) ((LIGAND-CPD "C01100" NIL |kr| 3346617698 NIL NIL) (CAS "25679-93-0"))
L-GLUTAMATE-5-P L-glutamate-5-phosphate ((PUBCHEM "25246118" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03287" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03287" NIL |kr| 3346617699 NIL NIL))
L-GALACTOSE L-galactose ((LIGAND-CPD "C01825" NIL |taltman| 3459474373 NIL NIL) (CHEBI "37620" NIL |taltman| 3452363170 NIL NIL) (PUBCHEM "6971007" NIL |taltman| 3448034169 NIL NIL)) NIL
L-DELTA1-PYRROLINE_5-CARBOXYLATE (S)-1-pyrroline-5-carboxylate ((CHEBI "17388" NIL |taltman| 3452363592 NIL NIL) (PUBCHEM "11966181" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03912" NIL |kr| 3346617700 NIL NIL) (CAS "2906-39-0")) ((LIGAND-CPD "C03912" NIL |kr| 3346617700 NIL NIL) (CAS "2906-39-0"))
L-DEHYDRO-ASCORBATE L-dehydro-ascorbate ((LIGAND-CPD "C05422" NIL |taltman| 3452530403 NIL NIL) (CHEBI "27956" NIL |taltman| 3452363122 NIL NIL) (PUBCHEM "440667" NIL |taltman| 3451921010 NIL NIL)) ((PUBCHEM "440667" NIL |caspi| 3441126925 NIL NIL) (LIGAND-CPD "C00425" NIL |kr| 3410284650 NIL NIL))
L-CYSTATHIONINE L-cystathionine ((PUBCHEM "25243997" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00542" NIL |kaipa| 3311532637 NIL NIL) (CAS "56-88-2")) ((LIGAND-CPD "C02291" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00542" NIL |kaipa| 3311532637 NIL NIL) (CAS "56-88-2"))
L-CANALINE L-canaline ((PUBCHEM "25246035" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C08270" NIL |kr| 3410284649 NIL NIL) (CAS "496-93-5")) ((LIGAND-CPD "C08270" NIL |kr| 3410284649 NIL NIL) (CAS "496-93-5"))
L-ARGININO-SUCCINATE L-arginino-succinate ((PUBCHEM "25245925" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03406" NIL |keseler| 3342279935 NIL NIL)) ((PUBCHEM "25245925" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "828" NIL |keseler| 3342279935 NIL NIL) (LIGAND-CPD "C03406" NIL |keseler| 3342279935 NIL NIL))
ISOCHORISMATE isochorismate ((CHEBI "29780" NIL |taltman| 3452363379 NIL NIL) (PUBCHEM "5460580" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00885" NIL |kr| 3346617700 NIL NIL) (CAS "22642-82-6")) ((LIGAND-CPD "C00885" NIL |kr| 3346617700 NIL NIL) (CAS "22642-82-6"))
INDOLE_PYRUVATE indole-3-pyruvate ((CHEBI "17640" NIL |taltman| 3452363454 NIL NIL) (PUBCHEM "5460337" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00331" NIL |kr| 3410284649 NIL NIL) (CAS "35656-49-6")) ((LIGAND-CPD "C00331" NIL |kr| 3410284649 NIL NIL) (CAS "35656-49-6"))
INDOLE_ACETALDEHYDE indole acetaldehyde ((CHEBI "18086" NIL |taltman| 3452363448 NIL NIL) (PUBCHEM "800" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00637" NIL |kr| 3410284649 NIL NIL) (CAS "2591-98-2")) ((LIGAND-CPD "C00637" NIL |kr| 3410284649 NIL NIL) (CAS "2591-98-2"))
IMINOASPARTATE α-iminosuccinate ((PUBCHEM "23615393" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05840" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C05840" NIL |kr| 3346617700 NIL NIL))
IMIDAZOLE-ACETOL-P imidazole acetol-phosphate ((PUBCHEM "25244516" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01267" NIL |kr| 3346617699 NIL NIL) (CAS "99979-59-6")) ((LIGAND-CPD "C01267" NIL |kr| 3346617699 NIL NIL) (CAS "99979-59-6"))
HYDROXYMETHYLBILANE hydroxymethylbilane ((PUBCHEM "25202903" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01024" NIL |kr| 3346617699 NIL NIL) (CAS "73023-76-4")) ((LIGAND-CPD "C01024" NIL |kr| 3346617699 NIL NIL) (CAS "73023-76-4"))
HYDROXY-METHYL-BUTENYL-DIP 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate ((PUBCHEM "21597501" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11811" NIL |kr| 3346617698 NIL NIL)) ((LIGAND-CPD "C11811" NIL |kr| 3346617698 NIL NIL))
HOMOGENTISATE homogentisate ((CHEBI "16169" NIL |taltman| 3452363346 NIL NIL) (PUBCHEM "5460389" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00544" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00544" NIL |kr| 3410284649 NIL NIL))
HMP hydroxymethylpyrimidine ((CHEBI "16892" NIL |taltman| 3452363446 NIL NIL) (PUBCHEM "777" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01279" NIL |kr| 3346617700 NIL NIL) (CAS "73-67-6" NIL |caspi| 3305659566 NIL NIL)) ((LIGAND-CPD "C01279" NIL |kr| 3346617700 NIL NIL) (CAS "73-67-6" NIL |caspi| 3305659566 NIL NIL))
HISTIDINOL histidinol ((PUBCHEM "25244116" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00860" NIL |kr| 3346617700 NIL NIL) (CAS "501-28-0")) ((LIGAND-CPD "C00860" NIL |kr| 3346617700 NIL NIL) (CAS "501-28-0"))
HISTIDINAL histidinal ((LIGAND-CPD "C01929" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244065" NIL |taltman| 3451921010 NIL NIL)) NIL
HEXANAL hexanal ((PUBCHEM "6184" NIL |taltman| 3448034169 NIL NIL) (CAS "66-25-1")) ((CAS "66-25-1"))
GLYOX glyoxylate ((CHEBI "35179" NIL |taltman| 3452437911 NIL NIL) (PUBCHEM "3614358" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00048" NIL |kr| 3346617698 NIL NIL) (CAS "298-12-4")) ((PUBCHEM "3614358" NIL |taltman| 3451921010 NIL NIL) (CHEBI "35179" NIL |taltman| 3452437911 NIL NIL) (KNAPKSACK "C00001186") (LIGAND-CPD "C00048" NIL |kr| 3346617698 NIL NIL) (CAS "298-12-4"))
GLYCOLALDEHYDE glycolaldehyde ((CHEBI "17071" NIL |taltman| 3452363483 NIL NIL) (PUBCHEM "756" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00266" NIL |kr| 3346617701 NIL NIL) (CAS "141-46-8")) ((LIGAND-CPD "C00266" NIL |kr| 3346617701 NIL NIL) (CAS "141-46-8"))
GLYCEROL-3P sn-glycerol-3-phosphate ((CHEBI "15978" NIL |kothari| 3451928073 NIL NIL) (PUBCHEM "7048685" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00093" NIL |kr| 3346617699 NIL NIL) (CAS "57-03-4")) ((LIGAND-CPD "C00093" NIL |kr| 3346617699 NIL NIL) (CAS "57-03-4"))
GLYCERALD D-glyceraldehyde ((CHEBI "17378" NIL |kothari| 3454083826 NIL NIL) (LIGAND-CPD "C00577" NIL |kothari| 3454083826 NIL NIL) (PUBCHEM "751" NIL |taltman| 3451921010 NIL NIL) (CAS "453-17-8" NIL |kr| 3346617699 NIL NIL) (CAS "367-47-5")) ((CAS "453-17-8" NIL |kr| 3346617699 NIL NIL) (PUBCHEM "79014" NIL |keseler| 3342464328 NIL NIL) (LIGAND-CPD "C00577" NIL |keseler| 3342464328 NIL NIL) (CAS "367-47-5"))
GLUTAMATE-1-SEMIALDEHYDE glutamate-1-semialdehyde ((PUBCHEM "25244684" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03741" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03741" NIL |kr| 3346617699 NIL NIL))
GLUCURONATE D-glucuronate ((CAS "6556-12-3" NIL |jdale| 3456081972 NIL NIL) (PUBCHEM "16740916" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00191" NIL |kr| 3346617700 NIL NIL) (CAS "576-37-4")) ((CAS "12/03/6556" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00191" NIL |kr| 3346617700 NIL NIL) (CAS "576-37-4"))
GLC-D-LACTONE glucono-δ-lactone ((CHEBI "16217" NIL |taltman| 3452363486 NIL NIL) (LIGAND-CPD "C00198" NIL |kothari| 3452344563 NIL NIL) (PUBCHEM "7027" NIL |taltman| 3448034169 NIL NIL) (CAS "90-80-2")) ((CAS "90-80-2"))
GAP D-glyceraldehyde-3-phosphate ((PUBCHEM "24794350" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00661" NIL |kr| 3346617700 NIL NIL) (CAS "142-10-9")) ((KNAPKSACK "C00007564") (LIGAND-CPD "C00661" NIL |kr| 3346617700 NIL NIL) (CAS "142-10-9"))
FORMALDEHYDE formaldehyde ((LIGAND-CPD "C00067" NIL |taltman| 3452530722 NIL NIL) (CHEBI "16842" NIL |taltman| 3452438175 NIL NIL) (PUBCHEM "712" NIL |taltman| 3448034169 NIL NIL) (CAS "50-00-0")) ((LIGAND-CPD "C00067" NIL |kr| 3346617701 NIL NIL) (CAS "50-00-0"))
FERULIC-ACID ferulate ((CHEBI "29749" NIL |taltman| 3452363450 NIL NIL) (PUBCHEM "5460310" NIL |taltman| 3451921010 NIL NIL) (CAS "1135-24-6") (LIGAND-CPD "C01494" NIL |sreddy| 3298656357 NIL NIL)) ((CAS "1135-24-6") (LIGAND-CPD "C01494" NIL |sreddy| 3298656357 NIL NIL))
ETOH ethanol ((CHEBI "16236" NIL |taltman| 3452363338 NIL NIL) (PUBCHEM "702" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00469" NIL |kr| 3346617700 NIL NIL) (CAS "64-17-5")) ((LIGAND-CPD "C00469" NIL |kr| 3346617700 NIL NIL) (CAS "64-17-5"))
ETHYLENE-CMPD ethylene ((CHEBI "18153" NIL |taltman| 3452363460 NIL NIL) (PUBCHEM "6325" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C06547" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C06547" NIL |kr| 3410284650 NIL NIL))
ETHANOL-AMINE ethanolamine ((PUBCHEM "444693" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00189" NIL |kaipa| 3311532624 NIL NIL) (CAS "141-43-5")) ((KNAPSACK "C00007279" NIL |achi1| 3445698166 NIL NIL) (PUBCHEM "700" NIL |taltman| 3448034169 NIL NIL) (LIGAND "C00189" NIL |kaipa| 3311532624 NIL NIL) (LIGAND-CPD "C00189" NIL |kaipa| 3311532624 NIL NIL) (CAS "141-43-5"))
ERGOSTEROL ergosterol ((PUBCHEM "21775588" NIL |taltman| 3451921010 NIL NIL) (CAS "57-87-4") (LIGAND-CPD "C01694" NIL |sreddy| 3298308043 NIL NIL)) ((CAS "57-87-4") (LIGAND-CPD "C01694" NIL |sreddy| 3298308043 NIL NIL))
ENT-KAUR-16-EN-19-OL ent-kaur-16-en-19-ol ((LIGAND-CPD "C11872" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "463724" NIL |taltman| 3448034169 NIL NIL)) NIL
ENT-KAUR-16-EN-19-AL ent-kaur-16-en-19-al ((PUBCHEM "443466" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C11873" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11873" NIL |kr| 3410284649 NIL NIL))
DOPAMINE dopamine ((PUBCHEM "3713609" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03758" NIL |keseler| 3342474637 NIL NIL) (CAS "51-61-6")) ((PUBCHEM "3713609" NIL |taltman| 3451921010 NIL NIL) (PUBCHEM "681" NIL |keseler| 3342474637 NIL NIL) (LIGAND-CPD "C03758" NIL |keseler| 3342474637 NIL NIL) (CAS "51-61-6"))
DOLICHOLP dolichyl-phosphate ((CHEBI "16214" NIL |kothari| 3458491069 NIL NIL) (LIGAND-CPD "C00110" NIL |kothari| 3458491069 NIL NIL) (PUBCHEM "25244948" NIL |taltman| 3451921010 NIL NIL)) NIL
DIOH-ISOVALERATE 2,3-dihydroxy-isovalerate ((CHEBI "11424" NIL |taltman| 3452362952 NIL NIL) (PUBCHEM "21933884" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04272" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C04272" NIL |kr| 3346617699 NIL NIL))
DIMETHYL-D-RIBITYL-LUMAZINE 6,7-dimethyl-8-(1-D-ribityl)lumazine ((PUBCHEM "25244683" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04332" NIL |kr| 3346617698 NIL NIL)) ((LIGAND-CPD "C04332" NIL |kr| 3346617698 NIL NIL))
DIHYDROXYNAPHTHOATE 1,4-dihydroxy-2-naphthoate ((CHEBI "11173" NIL |taltman| 3452363262 NIL NIL) (PUBCHEM "6951699" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03657" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C03657" NIL |kr| 3346617701 NIL NIL))
DIHYDROXY-BUTANONE-P L-3,4-dihydroxybutan-2-one-4-phosphate ((PUBCHEM "21983291" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15556" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15556" NIL |kr| 3410284649 NIL NIL))
DIHYDROXY-ACETONE-PHOSPHATE dihydroxyacetone phosphate ((PUBCHEM "4643300" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00111" NIL |kr| 3346617700 NIL NIL) (CAS "57-04-5")) ((LIGAND-CPD "C00111" NIL |kr| 3346617700 NIL NIL) (CAS "57-04-5"))
DIHYDROPTERIN-CH2OH-PP 6-hydroxymethyl-dihydropterin diphosphate ((PUBCHEM "25244074" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04807" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C04807" NIL |kr| 3410284649 NIL NIL))
DIHYDRONEOPTERIN-P3 7,8-dihydroneopterin triphosphate ((PUBCHEM "25201779" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04895" NIL |kawakami| 3292252378 NIL NIL)) ((LIGAND-CPD "C04895" NIL |kawakami| 3292252378 NIL NIL))
DIHYDRONEOPTERIN-P dihydroneopterin phosphate ((PUBCHEM "25245170" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05925" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C05925" NIL |kr| 3346617699 NIL NIL))
DIHYDROLIPOAMIDE dihydrolipoamide ((CHEBI "43711" NIL |taltman| 3452362883 NIL NIL) (PUBCHEM "445160" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00579" NIL |kawakami| 3275858565 NIL NIL)) ((LIGAND-CPD "C00579" NIL |kawakami| 3275858565 NIL NIL))
DIHYDRO-SPHINGOSINE sphinganine ((LIGAND-CPD "C00836" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202626" NIL |taltman| 3448034169 NIL NIL) (CAS "764-22-7")) ((CAS "764-22-7"))
DIHYDRO-NEO-PTERIN 7,8-dihydro-D-neopterin ((CHEBI "17001" NIL |taltman| 3452363471 NIL NIL) (PUBCHEM "65074" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04874" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C04874" NIL |kr| 3346617701 NIL NIL))
DIAMINONONANOATE 7,8-diaminopelargonate ((PUBCHEM "25245451" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01037" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C01037" NIL |kr| 3346617700 NIL NIL))
DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate ((PUBCHEM "25244331" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01304" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C01304" NIL |kr| 3410284649 NIL NIL))
DI-H-OROTATE (S)-dihydroorotate ((CHEBI "30864" NIL |caspi| 3459696259 NIL NIL) (PUBCHEM "5461056" NIL |taltman| 3451921010 NIL NIL) (CAS "5988-19-2" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00337" NIL |kr| 3346617699 NIL NIL) (CAS "155-54-4")) ((CAS "5988-19-2" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C00337" NIL |kr| 3346617699 NIL NIL) (CAS "155-54-4"))
DETHIOBIOTIN dethiobiotin ((PUBCHEM "25244917" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01909" NIL |kr| 3346617700 NIL NIL) (CAS "533-48-2")) ((LIGAND-CPD "C01909" NIL |kr| 3346617700 NIL NIL) (CAS "533-48-2"))
DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE tetrahydrodipicolinate ((CHEBI "11408" NIL |taltman| 3452363358 NIL NIL) (PUBCHEM "5460758" NIL |taltman| 3451921009 NIL NIL) (CAS "52-52-8" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C03972" NIL |keseler| 3342457350 NIL NIL)) ((CAS "52-52-8" NIL |kr| 3346617700 NIL NIL) (PUBCHEM "440179" NIL |keseler| 3342457350 NIL NIL) (LIGAND-CPD "C03972" NIL |keseler| 3342457350 NIL NIL))
DEHYDROSPHINGANINE 3-dehydrosphinganine ((LIGAND-CPD "C02934" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245061" NIL |taltman| 3451921010 NIL NIL)) NIL
DEHYDROQUINATE 3-dehydroquinate ((CHEBI "32364" NIL |taltman| 3452363449 NIL NIL) (PUBCHEM "5460271" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00944" NIL |kr| 3346617699 NIL NIL) (CAS "10534-44-8")) ((LIGAND-CPD "C00944" NIL |kr| 3346617699 NIL NIL) (CAS "10534-44-8"))
DEAMIDO-NAD nicotinate adenine dinucleotide ((PUBCHEM "25246170" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00857" NIL |kr| 3346617700 NIL NIL) (CAS "6450-77-7")) ((LIGAND-CPD "C00857" NIL |kr| 3346617700 NIL NIL) (CAS "6450-77-7"))
DEACETOXYVINDOLINE desacetoxyvindoline ((PUBCHEM "25203293" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02673" NIL |kr| 3410284649 NIL NIL)) NIL
D-GLUCOSAMINE-6-P D-glucosamine-6-phosphate ((PUBCHEM "25244770" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00352" NIL |kr| 3346617699 NIL NIL) (CAS "3616-42-0")) ((LIGAND-CPD "C00352" NIL |kr| 3346617699 NIL NIL) (CAS "3616-42-0"))
D-GALACTURONATE D-galacturonate ((PUBCHEM "11883891" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00333" NIL |hopkinso| 3311968592 NIL NIL) (CAS "685-73-4" NIL |hopkinso| 3311968592 NIL NIL)) ((PUBCHEM "445929" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00333" NIL |hopkinso| 3311968592 NIL NIL) (CAS "685-73-4" NIL |hopkinso| 3311968592 NIL NIL))
D-ERYTHRO-IMIDAZOLE-GLYCEROL-P D-erythro-imidazole-glycerol-phosphate ((PUBCHEM "25246234" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04666" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04666" NIL |kr| 3346617700 NIL NIL))
D-6-P-GLUCONO-DELTA-LACTONE D-glucono-δ-lactone-6-phosphate ((PUBCHEM "25246175" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01236" NIL |kr| 3346617699 NIL NIL) (CAS "2641-81-8")) ((LIGAND-CPD "C01236" NIL |kr| 3346617699 NIL NIL) (CAS "2641-81-8"))
CYS-GLY cysteinylglycine ((LIGAND-CPD "C01419" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244227" NIL |taltman| 3451921010 NIL NIL)) NIL
CYCLOEUCALENOL cycloeucalenol ((PUBCHEM "25244508" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02141" NIL |sreddy| 3295643625 NIL NIL) (CAS "469-39-6")) ((CAS "469-39-6") (LIGAND-CPD "C02141" NIL |sreddy| 3295643625 NIL NIL))
CPD4FS-1 CDP-N-dimethylethanolamine (PUBCHEM 25244049 NIL taltman 3451921010 NIL NIL) NIL
CPD0-1063 2-O-(6-phospho-α-mannosyl)-D-glycerate ((LIGAND-CPD "C16699" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244266" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-9925 1,4-dihydroxy-2-naphthoyl-CoA (PUBCHEM 25244874 NIL taltman 3451921010 NIL NIL) NIL
CPD-9924 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate ((CHEBI "50271" NIL |kothari| 3452951342 NIL NIL) (LIGAND-CPD "C16519" NIL |kothari| 3452951342 NIL NIL) (PUBCHEM "24883454" NIL |kothari| 3452951342 NIL NIL)) NIL
CPD-9923 (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate (PUBCHEM 25246102 NIL taltman 3451921009 NIL NIL) NIL
CPD-9898 3-nonaprenyl-4-hydroxy-5-methoxybenzoate (PUBCHEM 25245444 NIL taltman 3451921009 NIL NIL) NIL
CPD-9896 3-nonaprenyl-4,5-dihydroxybenzoate (PUBCHEM 25245371 NIL taltman 3451921009 NIL NIL) NIL
CPD-9866 2-nonaprenyl-6-methoxyphenol (PUBCHEM 5372355 NIL taltman 3451921010 NIL NIL) NIL
CPD-9807 2-hydroxyferulate (PUBCHEM 25244815 NIL taltman 3451921010 NIL NIL) NIL
CPD-9800 2,4-dihydroxycinnamate (PUBCHEM 5289381 NIL taltman 3451921009 NIL NIL) NIL
CPD-9757 L-α-(methylenecyclopropyl)-glycine ((LIGAND-CPD "C08292" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25203707" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-9739 beta-methylenecyclopropyl pyruvate (PUBCHEM 25201294 NIL taltman 3448034169 NIL NIL) (PUBCHEM 193412 NIL dreher 3413331701 NIL NIL)
CPD-9738 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate (PUBCHEM 25201789 NIL taltman 3448034169 NIL NIL) NIL
CPD-9737 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate (PUBCHEM 25200592 NIL taltman 3448034169 NIL NIL) NIL
CPD-9736 3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate (PUBCHEM 25201226 NIL taltman 3448034169 NIL NIL) NIL
CPD-9735 2-oxohexa-4,5-cyclopropyl-5-enoate (PUBCHEM 25200910 NIL taltman 3448034169 NIL NIL) NIL
CPD-9734 2-oxopenta-3,4-dienoate (PUBCHEM 25203760 NIL taltman 3448034169 NIL NIL) NIL
CPD-9727 5-hydroxy-2-oxopentanoate (PUBCHEM 25200972 NIL taltman 3448034169 NIL NIL) (PUBCHEM 23572080 NIL dreher 3413321803 NIL NIL)
CPD-9600 arabinoxylan ((LIGAND-CPD "C07397" NIL |taltman| 3452530508 NIL NIL) (CHEBI "8707" NIL |taltman| 3452362862 NIL NIL) (PUBCHEM "5002" NIL |kothari| 3448716639 NIL NIL)) NIL
CPD-9451 2-isopropylmaleate ((PUBCHEM "21954611" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02631" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02631" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "5280533" NIL |caspi| 3407175103 NIL NIL))
CPD-9247 cis-vaccenate ((CHEBI "30827" NIL |taltman| 3452363357 NIL NIL) (PUBCHEM "5461069" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-9245 palmitoleate ((CHEBI "32372" NIL |taltman| 3452363374 NIL NIL) (PUBCHEM "5461012" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-8690 etheroleate (PUBCHEM 25246007 NIL taltman 3451921009 NIL NIL) NIL
CPD-85 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one ((PUBCHEM "25245453" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15606" NIL |qwan| 3382306244 NIL NIL)) ((LIGAND-CPD "C15606" NIL |qwan| 3382306244 NIL NIL))
CPD-8259 nicotinate riboside ((LIGAND-CPD "C05841" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25203005" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-82 dihydroconiferyl alcohol glucoside (PUBCHEM 25244310 NIL taltman 3451921010 NIL NIL) NIL
CPD-81 coniferaldehyde glucoside (PUBCHEM 25245998 NIL taltman 3451921009 NIL NIL) NIL
CPD-7993 N-methylaminobutanal ((PUBCHEM "20653072" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C10974" NIL |kr| 3410284650 NIL NIL)) NIL
CPD-79 sinapaldehyde glucoside (PUBCHEM 25244544 NIL taltman 3451921010 NIL NIL) NIL
CPD-7870 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside (LIGAND-CPD C16304 NIL kothari 3455889939 NIL NIL) NIL
CPD-7864 ternatin C5 ((PUBCHEM "25244299" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C16303" NIL |kr| 3410284649 NIL NIL)) NIL
CPD-7862 delphinidin 3-O-(6''-O-malonyl)-β-glucoside ((PUBCHEM "25244104" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C16301" NIL |kr| 3410284650 NIL NIL)) NIL
CPD-7546 S-(4-methylthiobutylhydroximoyl)-L-cysteine (PUBCHEM 25246151 NIL taltman 3451921009 NIL NIL) NIL
CPD-7383 pelargonidin 3-O-β-D-caffeoylglucoside (LIGAND-CPD C16297 NIL kothari 3452952980 NIL NIL) NIL
CPD-7228 3''-deamino-3''-oxonicotianamine ((PUBCHEM "25201327" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C15486" NIL |qwan| 3371835935 NIL NIL)) ((LIGAND-CPD "C15486" NIL |qwan| 3371835935 NIL NIL))
CPD-7227 2'-deoxymugineic acid ((PUBCHEM "25244997" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C15485" NIL |qwan| 3371507752 NIL NIL)) ((LIGAND-CPD "C15485" NIL |qwan| 3371507752 NIL NIL) (PUBCHEM "189811" NIL |caspi| 3354304255 NIL NIL))
CPD-7158 3-demethylubiquinol-9 (PUBCHEM 25245254 NIL taltman 3451921009 NIL NIL) NIL
CPD-7149 pelargonidin-3-O-(6-O-malonyl-β-D-glucoside) (LIGAND-CPD C12642 NIL kothari 3452954078 NIL NIL) NIL
CPD-7137 pelargonidin-3,5-diglucoside ((LIGAND-CPD "C08725" NIL |kothari| 3452950470 NIL NIL) (PUBCHEM "441772" NIL |kothari| 3452950470 NIL NIL)) NIL
CPD-7117 delphinidin-3-O-β-D-glucoside ((PUBCHEM "25244882" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C12138" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C12138" NIL |kr| 3410284650 NIL NIL))
CPD-7100 (2S)-2-isopropyl-3-oxosuccinate ((LIGAND-CPD "C04236" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245894" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-7064 primary fluorescent chlorophyll catabolite (PUBCHEM 25244823 NIL taltman 3451921010 NIL NIL) NIL
CPD-7035 2-phenylethanol ((CHEBI "49000" NIL |taltman| 3452362936 NIL NIL) (PUBCHEM "6054" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C05853" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C05853" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "6054" NIL |caspi| 3345929186 NIL NIL))
CPD-7003 tetrahydrogeranylgeranyl-PP (PUBCHEM 25244232 NIL taltman 3451921010 NIL NIL) NIL
CPD-7002 dihydrogeranylgeranyl-PP (PUBCHEM 25244491 NIL taltman 3451921010 NIL NIL) NIL
CPD-6993 pinocembrin chalcone ((PUBCHEM "6474295" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C16404" NIL |kr| 3410284650 NIL NIL)) NIL
CPD-6992 (2R,3R)-pinobanksin ((PUBCHEM "25200970" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09826" NIL |kr| 3410284649 NIL NIL)) NIL
CPD-6991 (2S)-pinocembrin ((PUBCHEM "25200438" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C09827" NIL |kr| 3410284649 NIL NIL)) NIL
CPD-6981 rosmarinic acid (PUBCHEM 25245604 NIL taltman 3451921009 NIL NIL) NIL
CPD-6972 o-succinylbenzoyl-CoA ((PUBCHEM "25245100" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C03160" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03160" NIL |kr| 3346617699 NIL NIL) (PUBCHEM "11966131" NIL |peifenz| 3411488845 NIL NIL) (PUBCHEM "11953819" NIL |peifenz| 3411488750 NIL NIL))
CPD-69 cyanate ((CHEBI "29195" NIL |taltman| 3452363562 NIL NIL) (PUBCHEM "105034" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01417" NIL |kr| 3346617699 NIL NIL) (CAS "420-05-3")) ((LIGAND-CPD "C01417" NIL |kr| 3346617699 NIL NIL) (CAS "420-05-3"))
CPD-67 2-phosphoglycolate ((PUBCHEM "24916760" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00988" NIL |kaipa| 3311532634 NIL NIL)) ((LIGAND-CPD "C00988" NIL |kaipa| 3311532634 NIL NIL))
CPD-6645 2,3-dehydrokievitone (PUBCHEM 25244982 NIL taltman 3451921009 NIL NIL) NIL
CPD-6641 2'-hydroxygenistein ((PUBCHEM "25243884" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C12134" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C12134" NIL |kr| 3410284649 NIL NIL))
CPD-659 L-arogenate ((PUBCHEM "25244469" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00826" NIL |kr| 3410284650 NIL NIL) (CAS "53078-86-7")) ((LIGAND-CPD "C00826" NIL |kr| 3410284650 NIL NIL) (CAS "53078-86-7"))
CPD-649 sphinganine 1-phosphate ((LIGAND-CPD "C01120" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25202187" NIL |taltman| 3448034169 NIL NIL)) NIL
CPD-6442 methylsalicylate ((PUBCHEM "4133" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C12305" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C12305" NIL |kr| 3410284649 NIL NIL))
CPD-641 mevalonate-diphosphate ((PUBCHEM "24916915" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01143" NIL |kr| 3410284649 NIL NIL) (CAS "4872-34-8")) ((LIGAND-CPD "C01143" NIL |kr| 3410284649 NIL NIL) (CAS "4872-34-8"))
CPD-63 syringin ((LIGAND-CPD "C01533" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "12443176" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-6124 1-pyrroline ((CHEBI "36781" NIL |taltman| 3452363194 NIL NIL) (PUBCHEM "11966285" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15668" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C15668" NIL |kr| 3410284649 NIL NIL))
CPD-6123 1-(3-aminopropyl)-pyrrolinium (PUBCHEM 25202014 NIL taltman 3448034169 NIL NIL) NIL
CPD-6122 1,5-diazabicyclononane (PUBCHEM 25203381 NIL taltman 3448034169 NIL NIL) NIL
CPD-6082 3-aminopropanal ((LIGAND-CPD "C02229" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "21286229" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-603 3-cyano-L-alanine ((PUBCHEM "25203495" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02512" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02512" NIL |kr| 3410284649 NIL NIL))
CPD-602 5-amino-6-(5'-phosphoribosylamino)uracil ((PUBCHEM "25245199" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01268" NIL |butler| 3266005861 NIL NIL)) ((LIGAND-CPD "C01268" NIL |butler| 3266005861 NIL NIL))
CPD-598 ureidoglycine ((PUBCHEM "25245358" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02091" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02091" NIL |kr| 3410284649 NIL NIL))
CPD-597 N-carbamoylputrescine ((PUBCHEM "25244388" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00436" NIL |kr| 3410284649 NIL NIL) (CAS "6851-51-0")) ((LIGAND-CPD "C00436" NIL |kr| 3410284649 NIL NIL) (CAS "6851-51-0"))
CPD-5881 4α-hydroxy-tetrahydrobiopterin ((PUBCHEM "23724532" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C15522" NIL |kr| 3410284649 NIL NIL)) NIL
CPD-5662 9-mercaptodethiobiotin (PUBCHEM 25244092 NIL taltman 3451921010 NIL NIL) NIL
CPD-560 S-methyl-5-thio-D-ribose ((PUBCHEM "439904" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03089" NIL |keseler| 3342280718 NIL NIL)) ((LIGAND-CPD "C03089" NIL |keseler| 3342280718 NIL NIL) (PUBCHEM "494" NIL |keseler| 3342280718 NIL NIL))
CPD-558 pimeloyl-CoA ((PUBCHEM "25244818" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01063" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C01063" NIL |kr| 3346617700 NIL NIL))
CPD-548 S-formylglutathione ((PUBCHEM "25246250" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01031" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C01031" NIL |kr| 3346617701 NIL NIL))
CPD-5441 N-dimethylethanolamine phosphate ((PUBCHEM "25201906" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C13482" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C13482" NIL |kr| 3410284649 NIL NIL))
CPD-535 β-D-fructose 2,6-bisphosphate ((PUBCHEM "21117974" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00665" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C00665" NIL |kr| 3410284649 NIL NIL))
CPD-5170 (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25245878 NIL taltman 3451921009 NIL NIL) NIL
CPD-5169 glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25245402 NIL taltman 3451921009 NIL NIL) NIL
CPD-5168 (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25246106 NIL taltman 3451921009 NIL NIL) NIL
CPD-5167 (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25243911 NIL taltman 3451921010 NIL NIL) NIL
CPD-5166 (mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25244023 NIL taltman 3451921010 NIL NIL) NIL
CPD-5165 (mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25244551 NIL taltman 3451921010 NIL NIL) NIL
CPD-5164 (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25245884 NIL taltman 3451921009 NIL NIL) NIL
CPD-5163 (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25245828 NIL taltman 3451921009 NIL NIL) NIL
CPD-5162 (mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25246070 NIL taltman 3451921009 NIL NIL) NIL
CPD-5161 (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25243903 NIL taltman 3451921010 NIL NIL) NIL
CPD-510 α-D-glucuronate 1-phosphate ((PUBCHEM "25244365" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05385" NIL |kr| 3346617701 NIL NIL)) ((CAS "583-08-4" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C05385" NIL |kr| 3346617701 NIL NIL))
CPD-499 mevalonate-5-phosphate ((PUBCHEM "25244548" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01107" NIL |kr| 3410284649 NIL NIL) (CAS "73566-35-5")) ((LIGAND-CPD "C01107" NIL |kr| 3410284649 NIL NIL) (CAS "73566-35-5"))
CPD-469 N-acetyl-L-glutamate 5-semialdehyde ((CHEBI "29123" NIL |taltman| 3452363279 NIL NIL) (PUBCHEM "6857435" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01250" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C01250" NIL |kr| 3346617701 NIL NIL))
CPD-468 2-aminoadipate ((LIGAND-CPD "C00956" NIL |taltman| 3459474374 NIL NIL) (CHEBI "37024" NIL |kothari| 3455384441 NIL NIL) (PUBCHEM "6992111" NIL |taltman| 3451921010 NIL NIL) (CAS "542-32-5")) ((CAS "542-32-5"))
CPD-464 prephytoene diphosphate ((LIGAND-CPD "C03427" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245670" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-463 nicotianamine ((LIGAND-CPD "C05324" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25202735" NIL |taltman| 3448034169 NIL NIL) (CAS "34441-14-0")) ((PUBCHEM "25202735" NIL |taltman| 3448034169 NIL NIL) (CAS "34441-14-0"))
CPD-459 trans-β-D-Glucosyl-2-hydroxycinnamate (PUBCHEM 25245559 NIL taltman 3451921009 NIL NIL) NIL
CPD-4483 3-methyl-4-trans-hydroxy-2-butenal (PUBCHEM 22841439 NIL taltman 3451921009 NIL NIL) NIL
CPD-4482 3-methyl-4-cis-hydroxy-2-butenal (PUBCHEM 12487266 NIL taltman 3451921009 NIL NIL) NIL
CPD-444 5-methylthioribose-1-phosphate ((PUBCHEM "25245660" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04188" NIL |keseler| 3342292083 NIL NIL)) ((PUBCHEM "440251" NIL |keseler| 3342292083 NIL NIL) (LIGAND-CPD "C04188" NIL |keseler| 3342292083 NIL NIL))
CPD-431 apigenin ((PUBCHEM "25200950" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01477" NIL |kr| 3410284650 NIL NIL) (CAS "520-36-5")) ((LIGAND-CPD "C01477" NIL |kr| 3410284650 NIL NIL) (CAS "520-36-5"))
CPD-4209 isopentenyladenine ((LIGAND-CPD "C04083" NIL |taltman| 3452530618 NIL NIL) (CHEBI "17660" NIL |taltman| 3452363455 NIL NIL) (PUBCHEM "92180" NIL |taltman| 3448034169 NIL NIL) (NCI "106958" NIL |christ| 3315862018 NIL NIL) (CAS "2365-40-4" NIL |christ| 3315862018 NIL NIL)) ((CAS "2365-40-4" NIL |christ| 3315862018 NIL NIL) (NCI "106958" NIL |christ| 3315862018 NIL NIL) (CAS 2365-40-4 NIL |christ| 3315862018 NIL NIL) (NCI |106958| NIL |christ| 3315862018 NIL NIL))
CPD-4208 trans-zeatin riboside ((LIGAND-CPD "C16431" NIL |taltman| 3452529980 NIL NIL) (PUBCHEM "6440982" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4207 isopentenyl adenosine ((PUBCHEM "24405" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C16427" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C16427" NIL |kr| 3410284649 NIL NIL))
CPD-4206 trans-zeatin riboside monophosphate ((LIGAND-CPD "C16430" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245853" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4205 N6-(dimethylallyl)adenosine 5'-phosphate ((PUBCHEM "25245046" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C04713" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C04713" NIL |kr| 3410284649 NIL NIL))
CPD-4204 trans-zeatin riboside diphosphate ((LIGAND-CPD "C16429" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244664" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-4203 isopentenyladenosine-5'-diphosphate ((PUBCHEM "25202829" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C16426" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C16426" NIL |kr| 3410284649 NIL NIL))
CPD-4202 trans-zeatin riboside triphosphate ((LIGAND-CPD "C16428" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25245231" NIL |taltman| 3451921009 NIL NIL)) NIL
CPD-4201 isopentenyladenosine-5'-triphosphate ((PUBCHEM "25203647" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C16424" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C16424" NIL |kr| 3410284649 NIL NIL))
CPD-406 N-methylethanolamine phosphate ((PUBCHEM "25201132" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01210" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C01210" NIL |kr| 3410284649 NIL NIL))
CPD-332 dihydrozeatin ((PUBCHEM "439631" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C02029" NIL |kr| 3410284649 NIL NIL) (CAS "23599-75-9")) ((LIGAND-CPD "C02029" NIL |kr| 3410284649 NIL NIL) (CAS "23599-75-9"))
CPD-330 L-galactono-1,4-lactone ((PUBCHEM "439405" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01115" NIL |kr| 3410284649 NIL NIL) (CAS "1668-08-2")) ((LIGAND-CPD "C01115" NIL |kr| 3410284649 NIL NIL) (CAS "1668-08-2"))
CPD-318 monodehydroascorbate ((LIGAND-CPD "C01041" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25243880" NIL |taltman| 3451921010 NIL NIL) (CHEBI "16504" NIL |caspi| 3441127198 NIL NIL)) NIL
CPD-313 1,3-diaminopropane ((PUBCHEM "4030255" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00986" NIL |kr| 3410284649 NIL NIL) (CAS "109-76-2")) ((LIGAND-CPD "C00986" NIL |kr| 3410284649 NIL NIL) (CAS "109-76-2"))
CPD-2961 6-phospho-D-gluconate ((PUBCHEM "25243986" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00345" NIL |kr| 3346617699 NIL NIL)) ((KNAPKSACK "C00007481") (PUBCHEM "5459869" NIL |caspi| 3370791760 NIL NIL) (LIGAND-CPD "C00345" NIL |kr| 3346617699 NIL NIL))
CPD-190 N-acetylglucosaminyl-diphosphodolichol (PUBCHEM 25245072 NIL taltman 3451921010 NIL NIL) NIL
CPD-1825 β-L-arabinose 1-phosphate ((LIGAND-CPD "C03906" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25244737" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-1777 coniferin ((CHEBI "16220" NIL |taltman| 3452363515 NIL NIL) (PUBCHEM "5280372" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00761" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C00761" NIL |kr| 3410284650 NIL NIL))
CPD-171 dolichyl β-D-mannosyl phosphate ((LIGAND-CPD "C03862" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245534" NIL |taltman| 3451921010 NIL NIL) (CAS "55598-56-6" NIL |hopkinso| 3307800101 NIL NIL)) ((PUBCHEM "41482" NIL |hopkinso| 3317064129 NIL NIL) (CAS "55598-56-6" NIL |hopkinso| 3307800101 NIL NIL))
CPD-166 dolichyl β-D-glucosyl phosphate ((LIGAND-CPD "C01246" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25244070" NIL |taltman| 3451921010 NIL NIL)) NIL
CPD-1091 S-ureidoglycolate ((PUBCHEM "23615273" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00603" NIL |kr| 3346617699 NIL NIL) (CAS "2017665")) ((LIGAND-CPD "C00603" NIL |kr| 3346617699 NIL NIL) (CAS "2017665"))
CPD-1086 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate ((PUBCHEM "25245125" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04454" NIL |butler| 3266007136 NIL NIL)) ((LIGAND-CPD "C04454" NIL |butler| 3266007136 NIL NIL))
CPD-1063 5-methylthioribulose-1-phosphate ((PUBCHEM "21044344" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04582" NIL |keseler| 3342474045 NIL NIL)) ((LIGAND-CPD "C04582" NIL |keseler| 3342474045 NIL NIL) (PUBCHEM "329" NIL |keseler| 3342474045 NIL NIL))
COUMARALDEHYDE coumaraldehyde ((PUBCHEM "641301" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C05608" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C05608" NIL |kr| 3410284650 NIL NIL))
COPROPORPHYRINOGEN_III coproporphyrinogen III ((PUBCHEM "20849114" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03263" NIL |kr| 3346617700 NIL NIL) (CAS "2624-63-7")) ((LIGAND-CPD "C03263" NIL |kr| 3346617700 NIL NIL) (CAS "2624-63-7"))
CIT citrate ((CHEBI "16947" NIL |taltman| 3452363554 NIL NIL) (PUBCHEM "31348" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00158" NIL |kr| 3346617699 NIL NIL) (CAS "77-92-9")) ((PUBCHEM "311" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00158" NIL |kr| 3346617699 NIL NIL) (CAS "77-92-9"))
CIS-ACONITATE cis-aconitate ((CHEBI "16383" NIL |taltman| 3452363559 NIL NIL) (PUBCHEM "5459816" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00417" NIL |kr| 3410284649 NIL NIL) (CAS "585-84-2")) ((LIGAND-CPD "C00417" NIL |kr| 3410284649 NIL NIL) (CAS "585-84-2"))
CHORISMATE chorismate ((CHEBI "29748" NIL |taltman| 3452363536 NIL NIL) (PUBCHEM "5460312" NIL |taltman| 3448034169 NIL NIL) (CAS "55508-12-8" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00251" NIL |kaipa| 3311532640 NIL NIL)) ((CAS "617-12-9") (CAS "55508-12-8" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C00251" NIL |kaipa| 3311532640 NIL NIL))
CHOLINE choline ((CHEBI "15354" NIL |taltman| 3452363527 NIL NIL) (PUBCHEM "305" NIL |taltman| 3448034169 NIL NIL) (CAS "62-49-7") (CAS "123-41-1" NIL |keseler| 3349796746 NIL NIL) (LIGAND-CPD "C00114" NIL |kr| 3346617700 NIL NIL)) ((KNAPSACK "C00007298" NIL |achi1| 3445698160 NIL NIL) (PUBCHEM "305" NIL |taltman| 3448034169 NIL NIL) (CAS "62-49-7") (CAS "123-41-1" NIL |keseler| 3349796746 NIL NIL) (LIGAND-CPD "C00114" NIL |kr| 3346617700 NIL NIL))
CH3-MALONATE-S-ALD methylmalonate-semialdehyde ((PUBCHEM "21917715" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00349" NIL |kr| 3410284649 NIL NIL) (CAS "6236-08-4")) ((LIGAND-CPD "C00349" NIL |kr| 3410284649 NIL NIL) (CAS "6236-08-4"))
CDP-N-METHYLETHANOLAMIN CDP-N-methylethanolamine ((PUBCHEM "25244196" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03486" NIL |sreddy| 3298920558 NIL NIL)) ((LIGAND-CPD "C03486" NIL |sreddy| 3298920558 NIL NIL))
CARBON-MONOXIDE carbon monoxide ((PUBCHEM "6432172" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00237" NIL |kr| 3410284649 NIL NIL) (CAS "630-08-0")) ((LIGAND-CPD "C00237" NIL |kr| 3410284649 NIL NIL) (CAS "630-08-0"))
CARBAMOYL-P carbamoyl-phosphate ((PUBCHEM "3423467" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00169" NIL |kr| 3346617701 NIL NIL) (CAS "590-55-6")) ((LIGAND-CPD "C00169" NIL |kr| 3346617701 NIL NIL) (CAS "590-55-6"))
CARBAMATE carbamate ((CHEBI "13941" NIL |taltman| 3452363189 NIL NIL) (PUBCHEM "276" NIL |taltman| 3448034169 NIL NIL)) NIL
CANAVANINOSUCCINATE canavaninosuccinate (PUBCHEM 25244319 NIL taltman 3451921010 NIL NIL) NIL
BISOHMYR-GLUCOSAMINYL-1P 2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate ((PUBCHEM "25244842" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04824" NIL |sreddy| 3299606423 NIL NIL)) ((LIGAND-CPD "C04824" NIL |sreddy| 3299606423 NIL NIL))
BISOHMYR-GLC lipid A disaccharide ((PUBCHEM "25244866" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04932" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C04932" NIL |kr| 3346617701 NIL NIL))
BETAINE_ALDEHYDE betaine aldehyde ((CHEBI "15710" NIL |taltman| 3452363565 NIL NIL) (PUBCHEM "249" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00576" NIL |kr| 3346617700 NIL NIL) (CAS "7418-61-3")) ((LIGAND-CPD "C00576" NIL |kr| 3346617700 NIL NIL) (CAS "7418-61-3"))
BETAINE-ALDEHYDE-HYDRATE betaine aldehyde hydrate ((LIGAND-CPD "C07345" NIL |kothari| 3454088942 NIL NIL) (PUBCHEM "249" NIL |taltman| 3448034169 NIL NIL)) NIL
BETAINE glycine betaine ((CHEBI "17750" NIL |taltman| 3452363477 NIL NIL) (PUBCHEM "247" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00719" NIL |kr| 3346617699 NIL NIL) (CAS "107-43-7")) ((LIGAND-CPD "C00719" NIL |kr| 3346617699 NIL NIL) (CAS "107-43-7"))
APS adenosine 5'-phosphosulfate ((PUBCHEM "25246029" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00224" NIL |keseler| 3342475894 NIL NIL) (CAS "485-84-7")) ((PUBCHEM "10238" NIL |keseler| 3342475894 NIL NIL) (LIGAND-CPD "C00224" NIL |keseler| 3342475894 NIL NIL) (CAS "485-84-7"))
ANTHRANILATE anthranilate ((CHEBI "16567" NIL |taltman| 3452363598 NIL NIL) (PUBCHEM "5459842" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00108" NIL |kr| 3346617701 NIL NIL) (CAS "118-92-3")) ((PUBCHEM "227" NIL |caspi| 3399219812 NIL NIL) (LIGAND-CPD "C00108" NIL |kr| 3346617701 NIL NIL) (CAS "118-92-3"))
AMMONIA ammonia ((KNAPSACK "C00007267" NIL |achi1| 3445698159 NIL NIL) (CHEBI "32863" NIL |taltman| 3452438093 NIL NIL) (PUBCHEM "222" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00014" NIL |kr| 3410284649 NIL NIL) (CAS "7664-41-7")) ((PUBCHEM "222" NIL |taltman| 3448034169 NIL NIL) (CHEBI "32863" NIL |taltman| 3452438093 NIL NIL) (KNAPSACK "C00007267" NIL |achi1| 3445698159 NIL NIL) (KNAPKSACK "C00007267") (LIGAND-CPD "C00014" NIL |kr| 3410284649 NIL NIL) (CAS "7664-41-7"))
AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione ((PUBCHEM "14056325" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04732" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C04732" NIL |kr| 3346617700 NIL NIL))
AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE 6-hydroxymethyl-7,8-dihydropterin ((PUBCHEM "218" NIL |taltman| 3448034169 NIL NIL) (CHEBI "17083" NIL |taltman| 3452363577 NIL NIL) (LIGAND-CPD "C01300" NIL |taltman| 3452530663 NIL NIL)) NIL
AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate ((PUBCHEM "25245586" NIL |taltman| 3451921010 NIL NIL) (CAS "745-65-3" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C04752" NIL |kr| 3346617700 NIL NIL) (CAS "841-01-0")) ((CAS "745-65-3" NIL |kr| 3346617700 NIL NIL) (LIGAND-CPD "C04752" NIL |kr| 3346617700 NIL NIL) (CAS "841-01-0"))
AMINO-HYDROXYMETHYL-METHYL-PYR-P hydroxymethylpyrimidine phosphate ((PUBCHEM "25244846" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04556" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C04556" NIL |kr| 3346617699 NIL NIL))
ALPHA-D-MANNOSYLCHITOBIO mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol (PUBCHEM 25244511 NIL taltman 3451921010 NIL NIL) NIL
ALLYSINE 2-aminoadipate-6-semialdehyde ((PUBCHEM "25244769" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01475" NIL |kr| 3410284649 NIL NIL) (CAS "1962-83-0")) ((LIGAND-CPD "C01475" NIL |kr| 3410284649 NIL NIL) (CAS "1962-83-0"))
ALLANTOATE allantoate ((CHEBI "17536" NIL |taltman| 3452363559 NIL NIL) (PUBCHEM "5287444" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00499" NIL |kr| 3346617701 NIL NIL) (CAS "99-16-1")) ((LIGAND-CPD "C00499" NIL |kr| 3346617701 NIL NIL) (CAS "99-16-1"))
ACRYLONITRILE acrylonitrile ((CHEBI "28217" NIL |taltman| 3452363558 NIL NIL) (PUBCHEM "7855" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01998" NIL |kr| 3410284649 NIL NIL) (NCI "6362") (CAS "107-13-1")) ((LIGAND-CPD "C01998" NIL |kr| 3410284649 NIL NIL) (NCI "6362") (CAS "107-13-1"))
ACRYLAMIDE acrylamide ((CHEBI "28619" NIL |taltman| 3452438100 NIL NIL) (PUBCHEM "6579" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01659" NIL |kr| 3410284649 NIL NIL) (NCI "7785")) ((LIGAND-CPD "C01659" NIL |kr| 3410284649 NIL NIL) (NCI "7785"))
ACETYLSERINE O-acetyl-L-serine ((PUBCHEM "25245438" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00979" NIL |kr| 3346617699 NIL NIL) (CAS "66638-22-0")) ((LIGAND-CPD "C00979" NIL |kr| 3346617699 NIL NIL) (CAS "66638-22-0"))
ACETALD acetaldehyde ((CHEBI "15343" NIL |taltman| 3452363456 NIL NIL) (PUBCHEM "177" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C00084" NIL |kr| 3346617701 NIL NIL) (UM-BBD-CPD "c0160" NIL |kawakami| 3278871808 NIL NIL) (CAS "75-07-0")) ((LIGAND-CPD "C00084" NIL |kr| 3346617701 NIL NIL) (UM-BBD-CPD "c0160" NIL |kawakami| 3278871808 NIL NIL) (LIGAND-CPD "c00084" NIL |kawakami| 3278871808 NIL NIL) (CAS "75-07-0"))
ACET acetate ((CHEBI "30089" NIL |taltman| 3452363544 NIL NIL) (PUBCHEM "175" NIL |taltman| 3448034169 NIL NIL) (CAS "64-19-7" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00033" NIL |kr| 3346617701 NIL NIL) (CAS "71-50-1")) ((PUBCHEM "175" NIL |taltman| 3448034169 NIL NIL) (CHEBI "30089" NIL |taltman| 3452363544 NIL NIL) (LIGAND-CPD "c00033" NIL |kawakami| 3278885083 NIL NIL) (PUBCHEM "176" NIL |keseler| 3393859987 NIL NIL) (CAS "64-19-7" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C00033" NIL |kr| 3346617701 NIL NIL) (CAS "71-50-1"))
A-LIPID-HYDROPEROXIDE a lipid hydroperoxide (LIGAND-CPD C01025 NIL taltman 3459474374 NIL NIL) NIL
8-AMINO-7-OXONONANOATE 7-keto-8-aminopelargonate ((PUBCHEM "25244029" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01092" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C01092" NIL |kr| 3346617701 NIL NIL))
5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE 5-aminoimidazole ribonucleotide ((PUBCHEM "25246260" NIL |taltman| 3451921010 NIL NIL) (CAS "25635-88-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C03373" NIL |kr| 3346617701 NIL NIL)) ((CAS "25635-88-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C03373" NIL |kr| 3346617701 NIL NIL))
5-P-BETA-D-RIBOSYL-AMINE 5-phospho-β-D-ribosyl-amine ((PUBCHEM "25245171" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03090" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C03090" NIL |kr| 3346617700 NIL NIL))
5-OXOPROLINE 5-oxoproline ((PUBCHEM "21226158" NIL |taltman| 3448034169 NIL NIL) (PUBCHEM "5289118" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C01879" NIL |sreddy| 3295209442 NIL NIL) (CAS "98-79-3")) ((LIGAND-CPD "C02238" NIL |kaipa| 3311532629 NIL NIL) (CAS "98-79-3") (LIGAND-CPD "C01879" NIL |sreddy| 3295209442 NIL NIL) (CAS "98-79-3"))
5-HYDROXY-FERULIC-ACID 5-hydroxyferulate ((PUBCHEM "25245419" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C05619" NIL |kr| 3410284649 NIL NIL)) NIL
5-HYDROXY-CONIFERALDEHYDE 5-hydroxy-coniferaldehyde ((PUBCHEM "5282094" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C12204" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C12204" NIL |kr| 3410284649 NIL NIL))
5-AMINO-LEVULINATE 5-amino-levulinate ((PUBCHEM "7048523" NIL |taltman| 3451921010 NIL NIL) (CAS "5451-09-2" NIL |hopkinso| 3312056921 NIL NIL) (LIGAND-CPD "C00430" NIL |keseler| 3342477067 NIL NIL) (CAS "106-60-5")) ((LIGAND-CPD "C00430" NIL |keseler| 3342477067 NIL NIL) (PUBCHEM "137" NIL |keseler| 3342477067 NIL NIL) (CAS "5451-09-2" NIL |hopkinso| 3312056921 NIL NIL) (CAS "106-60-5"))
4-PRENYLPHLORISOBUTYROPHENONE 4-prenylphlorisobutyrophenone (PUBCHEM 25203134 NIL taltman 3448034169 NIL NIL) NIL
4-PHOSPHONOOXY-THREONINE 4-(phosphonooxy)-threonine ((PUBCHEM "25245557" NIL |taltman| 3451921009 NIL NIL) (LIGAND-CPD "C06055" NIL |keseler| 3342471464 NIL NIL)) ((PUBCHEM "440901" NIL |hopkinso| 3317072464 NIL NIL) (LIGAND-CPD "C06055" NIL |keseler| 3342471464 NIL NIL))
4-P-PANTOTHENATE D-4'-phosphopantothenate ((CHEBI "10986" NIL |taltman| 3452363032 NIL NIL) (PUBCHEM "16755653" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03492" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03492" NIL |kr| 3346617699 NIL NIL))
4-MALEYL-ACETOACETATE 4-maleyl-acetoacetate ((CHEBI "17105" NIL |taltman| 3452363560 NIL NIL) (LIGAND-CPD "C01036" NIL |kothari| 3451926470 NIL NIL) (PUBCHEM "5460066" NIL |kothari| 3451926470 NIL NIL)) NIL
4-FUMARYL-ACETOACETATE 4-fumaryl-acetoacetate ((LIGAND-CPD "C01061" NIL |kothari| 3452955819 NIL NIL) (CHEBI "18034" NIL |taltman| 3452363602 NIL NIL) (PUBCHEM "5459934" NIL |taltman| 3451921010 NIL NIL)) NIL
4-AMINO-BUTYRATE 4-aminobutyrate ((PUBCHEM "6992099" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00334") (CHEBI "30566") (LIGAND-CPD "C00334" NIL |kr| 3346617701 NIL NIL) (CAS "56-12-2")) ((PUBCHEM "6992099" NIL |taltman| 3451921010 NIL NIL) (CHEBI "30566") (PUBCHEM "119") (LIGAND-CPD "C00334") (LIGAND-CPD "C00334" NIL |kr| 3346617701 NIL NIL) (CAS "56-12-2"))
4-AMINO-4-DEOXYCHORISMATE 4-amino-4-deoxychorismate ((PUBCHEM "25244713" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11355" NIL |kr| 3346617700 NIL NIL) (CAS "97279-79-3")) ((LIGAND-CPD "C11355" NIL |kr| 3346617700 NIL NIL) (CAS "97279-79-3"))
3OH-4P-OH-ALPHA-KETOBUTYRATE 2-oxo-3-hydroxy-4-phosphobutanoate ((PUBCHEM "25245610" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06054" NIL |keseler| 3342798911 NIL NIL)) ((PUBCHEM "440900" NIL |keseler| 3342798911 NIL NIL) (LIGAND-CPD "C06054" NIL |keseler| 3342798911 NIL NIL))
34-DIHYDROXYPHENYLPYRUVATE 3,4-dihydroxyphenylpyruvate ((PUBCHEM "21124401" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C04045" NIL |kr| 3410284649 NIL NIL)) NIL
3-UREIDO-PROPIONATE 3-ureidopropionate ((CHEBI "11892" NIL |taltman| 3452363195 NIL NIL) (PUBCHEM "6971254" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02642" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C02642" NIL |kr| 3410284649 NIL NIL))
3-P-HYDROXYPYRUVATE 3-phospho-hydroxypyruvate ((CHEBI "18110" NIL |taltman| 3452363448 NIL NIL) (PUBCHEM "5460375" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03232" NIL |kr| 3346617699 NIL NIL) (CAS "3913-50-6")) ((LIGAND-CPD "C03232" NIL |kr| 3346617699 NIL NIL) (CAS "3913-50-6"))
3-OH-BENZALDEHYDE 3-hydroxybenzaldehyde ((CHEBI "16207" NIL |taltman| 3452363462 NIL NIL) (PUBCHEM "101" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C03067" NIL |kr| 3410284649 NIL NIL) (CAS "100-83-4")) ((LIGAND-CPD "C03067" NIL |kr| 3410284649 NIL NIL) (CAS "100-83-4"))
3-MERCAPTO-PYRUVATE 3-mercaptopyruvate ((PUBCHEM "4182595" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00957" NIL |kr| 3346617699 NIL NIL) (CAS "2464-23-5")) ((CAS "2464-23-5") (LIGAND-CPD "C00957" NIL |kr| 3346617699 NIL NIL) (KNAPSACK "C00007464" NIL |achi1| 3445698159 NIL NIL))
3-HYDROXY-PROPIONATE 3-hydroxypropionate ((LIGAND-CPD "C01013" NIL |taltman| 3459474373 NIL NIL) (CHEBI "16510" NIL |taltman| 3452363547 NIL NIL) (PUBCHEM "5459847" NIL |taltman| 3451921009 NIL NIL) (CAS "503-66-2")) ((PUBCHEM "5459847" NIL |taltman| 3451921009 NIL NIL) (CHEBI "16510" NIL |taltman| 3452363547 NIL NIL) (LIGAND-CPD "C01013" NIL |taltman| 3459474373 NIL NIL) (CAS "96-26-4") (CAS "503-66-2"))
3-HYDROXY-ISOBUTYRATE 3-hydroxy-isobutyrate ((CHEBI "11805" NIL |taltman| 3452363195 NIL NIL) (PUBCHEM "11966314" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01188" NIL |kr| 3410284650 NIL NIL) (CAS "2068-83-9")) ((LIGAND-CPD "C01188" NIL |kr| 3410284650 NIL NIL) (CAS "2068-83-9"))
3-ENOLPYRUVYL-SHIKIMATE-5P 5-enolpyruvyl-shikimate-3-phosphate ((PUBCHEM "14506801" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C01269" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C01269" NIL |kr| 3346617701 NIL NIL))
3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P 3-deoxy-D-arabino-heptulosonate-7-phosphate ((PUBCHEM "5460215" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04691" NIL |kr| 3346617700 NIL NIL) (CAS "2627-73-8")) ((LIGAND-CPD "C04691" NIL |kr| 3346617700 NIL NIL) (CAS "2627-73-8"))
3-DEHYDRO-SHIKIMATE 3-dehydro-shikimate ((CHEBI "16630" NIL |caspi| 3459702313 NIL NIL) (PUBCHEM "25244644" NIL |taltman| 3451921010 NIL NIL) (CAS "10457-99-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C02637" NIL |kr| 3346617701 NIL NIL) (CAS "2922-42-1")) ((CAS "10457-99-5" NIL |kr| 3346617701 NIL NIL) (LIGAND-CPD "C02637" NIL |kr| 3346617701 NIL NIL) (CAS "2922-42-1"))
3-CYANOPYRIDINE 3-cyanopyridine ((PUBCHEM "79" NIL |taltman| 3448034169 NIL NIL) (NCI "17558") (CAS "100-54-9")) ((NCI "17558") (CAS "100-54-9"))
3-CARBOXY-3-HYDROXY-ISOCAPROATE (2S)-2-isopropylmalate ((CHEBI "35129" NIL |taltman| 3452363336 NIL NIL) (PUBCHEM "6419726" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02504" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C02504" NIL |kr| 3346617700 NIL NIL))
2K-ADIPATE 2-oxoadipate ((PUBCHEM "23615192" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00322" NIL |kr| 3410284650 NIL NIL) (CAS "3184-35-8")) ((CAS "3184-35-8"))
2K-4CH3-PENTANOATE 4-methyl-2-oxopentanoate ((CHEBI "17865" NIL |taltman| 3452363546 NIL NIL) (PUBCHEM "3527278" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00233" NIL |kr| 3346617700 NIL NIL) (CAS "816-66-0")) ((LIGAND-CPD "C00233" NIL |kr| 3346617700 NIL NIL) (CAS "816-66-0"))
2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE 2-C-methyl-D-erythritol-2,4-cyclodiphosphate ((PUBCHEM "21605869" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11453" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C11453" NIL |kr| 3346617700 NIL NIL))
2-OXOBUTANOATE 2-oxobutanoate ((CHEBI "16763" NIL |taltman| 3452363523 NIL NIL) (PUBCHEM "3593277" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00109" NIL |kr| 3346617701 NIL NIL) (CAS "600-18-0")) ((LIGAND-CPD "C00109" NIL |kr| 3346617701 NIL NIL) (CAS "600-18-0"))
2-KETOGLUTARATE 2-oxoglutarate ((CHEBI "16810" NIL |taltman| 3452438204 NIL NIL) (PUBCHEM "164533" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00026") (LIGAND-CPD "C00026" NIL |kr| 3346617701 NIL NIL) (CAS "328-50-7")) ((KNAPSACK "C00000769" NIL |achi1| 3445698159 NIL NIL) (PUBCHEM "164533" NIL |taltman| 3451921010 NIL NIL) (CHEBI "16810" NIL |taltman| 3452438204 NIL NIL) (CHEBI "30915") (LIGAND-CPD "C00026") (PUBCHEM "51") (LIGAND-CPD "C00026" NIL |kr| 3346617701 NIL NIL) (CAS "328-50-7"))
2-KETO-ISOVALERATE 2-oxoisovalerate ((CHEBI "11851" NIL |taltman| 3452363318 NIL NIL) (PUBCHEM "5204641" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00141" NIL |kr| 3346617699 NIL NIL) (CAS "759-05-7")) ((KNAPSACK "C00007623" NIL |achi1| 3445698159 NIL NIL) (LIGAND-CPD "C00141" NIL |kr| 3346617699 NIL NIL) (CAS "759-05-7"))
2-KETO-3-METHYL-VALERATE 2-keto-3-methyl-valerate ((PUBCHEM "6857401" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00671" NIL |kr| 3346617699 NIL NIL) (CAS "1460-34-0")) ((LIGAND-CPD "C00671" NIL |kr| 3346617699 NIL NIL) (CAS "1460-34-0"))
2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP 2-hydroxy-3-keto-5-methylthio-1-phosphopentene ((PUBCHEM "25244937" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C15651" NIL |kr| 3410284650 NIL NIL)) ((LIGAND-CPD "C15651" NIL |kr| 3410284650 NIL NIL))
2-HYDROXY-2-METHYLPROPANENITRILE acetone cyanohydrin ((CHEBI "15348" NIL |taltman| 3452363534 NIL NIL) (PUBCHEM "6406" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C02659" NIL |kr| 3410284649 NIL NIL) (NCI "131093") (CAS "75-86-5")) ((LIGAND-CPD "C02659" NIL |kr| 3410284649 NIL NIL) (NCI "131093") (CAS "75-86-5"))
2-DEHYDROPANTOYL-LACTONE 2-dehydropantolactone ((CHEBI "18395" NIL |taltman| 3452363486 NIL NIL) (PUBCHEM "39" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C01125" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C01125" NIL |kr| 3410284649 NIL NIL))
2-DEHYDROPANTOATE 2-dehydropantoate ((CHEBI "11561" NIL |taltman| 3452363039 NIL NIL) (PUBCHEM "16755619" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C00966" NIL |kr| 3346617701 NIL NIL)) ((KNAPSACK "C00007477" NIL |achi1| 3445698159 NIL NIL) (LIGAND-CPD "C00966" NIL |kr| 3346617701 NIL NIL))
2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE (2R,3S)-3-isopropylmalate ((CHEBI "35121" NIL |caspi| 3459702724 NIL NIL) (PUBCHEM "6419714" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04411" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C04411" NIL |kr| 3346617701 NIL NIL))
2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE 2-C-methyl-D-erythritol-4-phosphate ((PUBCHEM "21896402" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11434" NIL |kr| 3346617700 NIL NIL)) ((LIGAND-CPD "C11434" NIL |kr| 3346617700 NIL NIL))
2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE (2S)-2-amino-3-oxo-4-phosphonooxybutanoate ((LIGAND-CPD "C07335" NIL |taltman| 3459474374 NIL NIL) (PUBCHEM "25245693" NIL |taltman| 3451921009 NIL NIL)) ((PUBCHEM "441260" NIL |hopkinso| 3317071019 NIL NIL))
2-ACETO-LACTATE 2-acetolactate ((PUBCHEM "13999770" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06010" NIL |keseler| 3342802103 NIL NIL)) ((PUBCHEM "440878" NIL |keseler| 3342802103 NIL NIL) (LIGAND-CPD "C06010" NIL |keseler| 3342802103 NIL NIL))
2-ACETO-2-HYDROXY-BUTYRATE 2-aceto-2-hydroxy-butyrate ((PUBCHEM "13999771" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06006" NIL |keseler| 3342801886 NIL NIL) (CAS "3142-65-2")) ((LIGAND-CPD "C06006" NIL |keseler| 3342801886 NIL NIL) (PUBCHEM "21" NIL |keseler| 3342801886 NIL NIL) (CAS "3142-65-2"))
2-3-DIHYDRODIPICOLINATE L-2,3-dihydrodipicolinate ((CHEBI "11421" NIL |taltman| 3452363008 NIL NIL) (PUBCHEM "21864158" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C03340" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C03340" NIL |kr| 3346617699 NIL NIL))
17-O-DEACETYLVINDOLINE 17-O-deacetylvindoline ((LIGAND-CPD "C01091" NIL |taltman| 3459474373 NIL NIL) (PUBCHEM "25200742" NIL |taltman| 3448034169 NIL NIL)) NIL
16-EPIVELLOSIMINE 16-epivellosimine ((CHEBI "16425" NIL |kothari| 3455040067 NIL NIL) (LIGAND-CPD "C11633" NIL |kothari| 3455040067 NIL NIL) (PUBCHEM "443320" NIL |taltman| 3451921009 NIL NIL)) NIL
12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE 1,2-di-O-sinapoyl-β-D-glucose ((CHEBI "27993" NIL |taltman| 3452363454 NIL NIL) (PUBCHEM "5280665" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C04275" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C04275" NIL |kr| 3410284649 NIL NIL) (PUBCHEM "440280" NIL |hopkinso| 3317069848 NIL NIL))
1-KETO-2-METHYLVALERATE 2,3-dihydroxy-3-methylvalerate ((PUBCHEM "21263701" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C06007" NIL |kr| 3346617701 NIL NIL)) ((LIGAND-CPD "C06007" NIL |kr| 3346617701 NIL NIL))
1-AMINO-PROPAN-2-ONE-3-PHOSPHATE 1-amino-propan-2-one-3-phosphate ((PUBCHEM "25244426" NIL |taltman| 3451921010 NIL NIL) (LIGAND-CPD "C11638" NIL |kr| 3410284649 NIL NIL)) ((LIGAND-CPD "C11638" NIL |kr| 3410284649 NIL NIL))
CPD-763 arsenite ((CHEBI "49900" NIL |taltman| 3452362933 NIL NIL) (PUBCHEM "545" NIL |taltman| 3448034169 NIL NIL) (LIGAND-CPD "C06697" NIL |kr| 3346617699 NIL NIL)) ((LIGAND-CPD "C06697" NIL |kr| 3346617699 NIL NIL))
12-EPOXYPROPANE a 1,2-epoxypropane (LIGAND-CPD C15508 NIL taltman 3459474374 NIL NIL) NIL
Acyl-Phosphates an acyl phosphate (LIGAND-CPD C02133 NIL taltman 3459474374 NIL NIL) NIL
Acylcholines an acylcholine (LIGAND-CPD C01777 NIL taltman 3459474374 NIL NIL) NIL
Alcohols an alcohol ((CHEBI "30879" NIL |kothari| 3458492448 NIL NIL) (LIGAND-CPD "C00069" NIL |kothari| 3458492448 NIL NIL)) NIL
CHITIN chitin (Wikipedia Chitin NIL caspi 3415908261 NIL NIL) NIL
CPD-405 a phosphatidyl-N-methylethanolamine (LIGAND-CPD C01241 NIL taltman 3459474374 NIL NIL) NIL
DIACYLGLYCEROL-PYROPHOSPHATE a diacylglycerol pyrophosphate (PUBCHEM 25202796 NIL taltman 3448034169 NIL NIL) NIL
Galactosyl-fucosyl-galactosyl-R a galactosyl-(1->3)-[α-L-fucosyl(1->2)]-D-galactosyl-R (LIGAND-CPD C04866 NIL taltman 3459474374 NIL NIL) NIL
Glycerophosphodiesters a glycerophosphodiester (LIGAND-CPD C03120 NIL taltman 3459474374 NIL NIL) NIL
Nitriles a nitrile (LIGAND-CPD C00726 NIL taltman 3459474374 NIL NIL) NIL
Orthophosphoric-Monoesters a phosphate monoester (LIGAND-CPD C01153 NIL taltman 3459474374 NIL NIL) NIL
Phospholipid-Cyclopropane-Fatty-Acids a phospholipid cyclopropane fatty acid (LIGAND-CPD C04340 NIL taltman 3459474374 NIL NIL) NIL
Phospholipid-Olefinic-Fatty-Acids a phospholipid olefinic fatty acid (LIGAND-CPD C01229 NIL taltman 3459474374 NIL NIL) NIL
S-2-Hydroxyacids1 an (S)-2-hydroxyacid (LIGAND-CPD C02613 NIL taltman 3459474374 NIL NIL) NIL
glycols a glycol (CHEBI 13643 NIL dreher 3436295140 NIL NIL) NIL
Primary-Alcohols a primary alcohol (LIGAND-CPD C00226 NIL taltman 3459474374 NIL NIL) NIL
Myo-inositol-penta-kis-phosphates a myo-inositol penta kis phosphate (LIGAND-CPD C15991 NIL taltman 3459474374 NIL NIL) NIL
Lactaldehydes DL-lactaldehyde (LIGAND-CPD C05999 NIL taltman 3459474374 NIL NIL) NIL
Acyl-L-Lysines an N6acyl-L-lysine (LIGAND-CPD C02444 NIL taltman 3459474374 NIL NIL) NIL
CPD-9973 an eIF5A deoxyhypusine (PUBCHEM 25245844 NIL taltman 3451921009 NIL NIL) NIL
N-Carbamoyl-D-Amino-Acids an N-carbamoyl D-amino acid (LIGAND-CPD C05226 NIL taltman 3459474374 NIL NIL) NIL
N-Carbamoyl-L-Amino-Acids an N-carbamoyl-L-2-amino acid (LIGAND-CPD C11529 NIL taltman 3459474374 NIL NIL) NIL
Protein-Glycines a protein glycine (LIGAND-CPD C02303 NIL taltman 3459474374 NIL NIL) NIL
Protein-Histidines a protein histidine (LIGAND-CPD C00615 NIL kothari 3458490965 NIL NIL) NIL
Protein-L-Arginines a protein L-arginine (LIGAND-CPD C00613 NIL taltman 3459474374 NIL NIL) NIL
Protein-N-methyl-histidines a protein Nτ-methyl-histidine (LIGAND-CPD C04087 NIL taltman 3459474374 NIL NIL) NIL
Protein-3-phospho-L-histidines a protein-Nπ-phospho-L-histidine (LIGAND-CPD C04261 NIL kothari 3458491421 NIL NIL) NIL
Protein-N-phosphohistidine a protein-Nτ-phospho-L-histidine (LIGAND-CPD C04262 NIL taltman 3459474374 NIL NIL) NIL
Alpha-D-Glucuronides an α-D-glucuronoside (LIGAND-CPD C06370 NIL taltman 3459474374 NIL NIL) NIL
Beta-D-Glucuronides a β-D-glucuronoside (LIGAND-CPD C03033 NIL taltman 3459474374 NIL NIL) NIL
6-Phospho-b-D-galactosides a 6-phospho-β-D-galactoside (LIGAND-CPD C03847 NIL taltman 3459474374 NIL NIL) NIL
3-Acyl-pyruvates a 3-acylpyruvate (LIGAND-CPD C02119 NIL taltman 3459474374 NIL NIL) NIL
D-Galactose D-galactose ((CAS "59-23-4" NIL |kothari| 3458489822 NIL NIL) (CHEBI "4139" NIL |kothari| 3458489822 NIL NIL) (LIGAND-CPD "C00124" NIL |kothari| 3458489822 NIL NIL)) NIL
FRU D-fructose ((CHEBI "15824" NIL |amackie| 3443472809 NIL NIL) (CAS "57-48-7" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00095" NIL |kr| 3346617698 NIL NIL)) ((CAS "57-48-7" NIL |kr| 3346617698 NIL NIL) (LIGAND-CPD "C00095" NIL |kr| 3346617698 NIL NIL) (CAS "30237-26-4"))
L-FUCOSE L-fucose ((PUBCHEM "17106" NIL |kr| 3451340490 NIL NIL) (CHEBI "2181" NIL |keseler| 3440259752 NIL NIL) (LIGAND-CPD "C01019" NIL |keseler| 3440194900 NIL NIL) (CAS "2438-80-4" NIL |kr| 3346617699 NIL NIL)) ((PUBCHEM "5351449" NIL |keseler| 3403272197 NIL NIL) (CHEBI "18287" NIL |keseler| 3405288465 NIL NIL) (CAS "2438-80-4" NIL |kr| 3346617699 NIL NIL) (LIGAND-CPD "C01019" NIL |kaipa| 3311532622 NIL NIL))
GLYCOPROTEIN-ETCETERA-GALACTOSE a glycoprotein-α-L-fucosyl-(1,2)-D-galactose (LIGAND-CPD C04648 NIL taltman 3459474374 NIL NIL) NIL
Fructans a fructan (Wikipedia Fructan NIL caspi 3410623531 NIL NIL) NIL
Pectin a pectin ((|Wikipedia| "Pectin" NIL |caspi| 3449415636 NIL NIL) (PUBCHEM "451205" NIL |caspi| 3449415636 NIL NIL)) NIL
3-Deoxyoctulosonyl-Lipopolysaccharides a 3-deoxyoctulosonyl-lipopolysaccharide (LIGAND-CPD C06744 NIL taltman 3459474374 NIL NIL) NIL
Glucosyl-Lipopolysaccharides an α-D-glucosyl-lipopolysaccharide (LIGAND-CPD C04266 NIL taltman 3459474374 NIL NIL) NIL
3-Prime-Ribonucleoside-Monophosphates a nucleoside 3'-phosphate (LIGAND-CPD C03419 NIL taltman 3459474374 NIL NIL) NIL
Nucleoside-Triphosphates a nucleoside triphosphate (LIGAND-CPD C00201 NIL taltman 3459474374 NIL NIL) NIL
Cyclic-2-3-Ribonucleoside-Monophosphates a nucleoside 2',3'-cyclic phosphate (LIGAND-CPD C01240 NIL taltman 3459474374 NIL NIL) NIL
NUC-5-PHOSPHATE a nucleoside-5'-phosphate (LIGAND-CPD C02171 NIL taltman 3459474374 NIL NIL) NIL
Aliphatic-Amides an aliphatic amide (LIGAND-CPD C02244 NIL taltman 3459474374 NIL NIL) NIL
Acceptor an oxidized electron acceptor ((CHEBI "15339" NIL |kothari| 3458488331 NIL NIL) (LIGAND-CPD "C00028" NIL |kothari| 3458488331 NIL NIL)) ((LIGAND-CPD "C00028" NIL |qwan| 3371849575 NIL NIL))
Donor-H2 a reduced electron acceptor ((CHEBI "17499" NIL |kothari| 3458488187 NIL NIL) (LIGAND-CPD "C00030" NIL |kothari| 3458488187 NIL NIL)) ((LIGAND-CPD "C00030" NIL |qwan| 3371849504 NIL NIL))
PLASTOQUINONE a plastoquinone NIL (CAS 112055-76-2)
Sulfurated-Sulfur-Acceptors a sulfurated sulfur donor NIL ((NCI "403664") (CAS "7704-34-9"))
Acetic-Esters an acetic ester (LIGAND-CPD C01883 NIL taltman 3459474374 NIL NIL) NIL
Carboxylic-esters a carboxylic ester (LIGAND-CPD C02391 NIL taltman 3459474374 NIL NIL) NIL
Cholesterol-esters a cholesterol ester (LIGAND-CPD C02530 NIL taltman 3459474374 NIL NIL) NIL
O-Acyl-L-Carnitines an O-acyl-L-carnitine (LIGAND-CPD C02301 NIL taltman 3459474374 NIL NIL) NIL
Retinyl-Esters a retinyl ester (LIGAND-CPD C02075 NIL taltman 3459474374 NIL NIL) NIL
Fatty-Acid-Methyl-Esters a fatty acid methyl ester (LIGAND-CPD C03395 NIL taltman 3459474374 NIL NIL) NIL
Triacylglycerols a triacylglycerol (LIGAND-CPD C00422 NIL taltman 3459474374 NIL NIL) NIL
1-Alkyl-2-acetyl-sn-glycero-3-phosphates a 1-alkyl-2-acetyl-sn-glycero-3-phosphate (LIGAND-CPD C01264 NIL taltman 3459474374 NIL NIL) NIL
1-Alkyl-2-acetyl-sn-glycerols a 1-alkyl-2-acetyl-sn-glycerol (LIGAND-CPD C03820 NIL taltman 3459474374 NIL NIL) NIL
DIACYLGLYCEROL a 1,2-diacylglycerol ((CHEBI "17815" NIL |kothari| 3458491290 NIL NIL) (LIGAND-CPD "C00641" NIL |kothari| 3458491290 NIL NIL)) NIL
3-KETOACYL-COA 3-oxoacyl-CoA (PUBCHEM 25137843 NIL taltman 3458661503 NIL NIL) NIL
D2-ENOYL-COA a 2,3-dehydroacyl-CoA (LIGAND-CPD C00605 NIL taltman 3459474374 NIL NIL) NIL
TETRADEHYDROACYL-COA a trans,trans-Δ2-Δ4-dienoyl-CoA (LIGAND-CPD C04512 NIL taltman 3459474374 NIL NIL) NIL
TRANS-D2-ENOYL-COA a trans-2-enoyl-CoA (LIGAND-CPD C00658 NIL taltman 3459474374 NIL NIL) NIL
1-Alkenyl-2-acyl-glyceroPethamines a 1-alkenyl-2-acylglycerophosphoethanolamine (LIGAND-CPD C04756 NIL taltman 3459474374 NIL NIL) NIL
1-Alkenylglycerophosphoethanolamines a 1-alkenylglycerophosphoethanolamine (LIGAND-CPD C04635 NIL taltman 3459474374 NIL NIL) NIL
1-Alkyl-sn-glycerol-3-phosphates a 1-alkyl-sn-glycerol-3-phosphate (LIGAND-CPD C03968 NIL taltman 3459474374 NIL NIL) NIL
1-Lysophosphatidates a 1-lysophosphatidate (LIGAND-CPD C03974 NIL taltman 3459474374 NIL NIL) NIL
Ceramides a ceramide (LIGAND-CPD C00195 NIL qwan 3371397798 NIL NIL) NIL
Sphingomyelins a sphingomyelin (LIGAND-CPD C00550 NIL taltman 3459474374 NIL NIL) NIL
Corrins a corrin NIL (PUBCHEM 6438343 NIL caspi 3392395986 NIL NIL)
Bacteriochlorins a bacteriochlorin NIL (PUBCHEM 9548778 NIL caspi 3393856711 NIL NIL)
Alkanesulfonates an alkanesulfonate (LIGAND-CPD C15521 NIL taltman 3459474374 NIL NIL) NIL
Thio-Ethers a thioether (LIGAND-CPD C00297 NIL taltman 3459474374 NIL NIL) NIL
CAFFEATE caffeate (PUBCHEM 5082942 NIL taltman 3448034169 NIL NIL) NIL
Beta-Lactams a β-lactam (LIGAND-CPD C01866 NIL taltman 3459474374 NIL NIL) NIL
PENICILLIN a penicillin (LIGAND-CPD C00395 NIL taltman 3459474374 NIL NIL) NIL
612 Compounds are present in BrachyCyc but not in PlantCyc. (612 already deleted)
ID Name
* #S(MISSING-FRAME :ID RETINOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RETINAL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DESMOSTEROL-CPD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8646
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8621
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8619
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8618
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8617
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8613
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8612
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8611
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8610
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8609
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8608
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8607
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8606
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ANDROST4ENE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8620
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8614
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-352
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1414
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-4184
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7196
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD1F-133)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11469
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11468
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11464
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11463
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7280
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10758
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-8737)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ENTEROBACTIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-676
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8098 CAFFEATE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-2750
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-2749
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8180
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Heat
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PROSTAGLANDIN-H2
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHENYLACETATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7037
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7036
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9090
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9089
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11444
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID COPROPORPHYRINOGEN_I
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9100
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9099
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9098
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9096
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9067
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8155
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-GALACTOSYL-ETCETERA-GLUCOSYLCERAMIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-502
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID A-GALACTOSYLCERAMIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9610
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPDQT-22)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9646
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (UNDECAPRENYL-DIPHOSPHATE)
:LOCAL-MERGE-CANDIDATES (FARNESYL-PP
CIS-TRANS-POLYISOPRENYL-PP)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-408
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-360
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-252
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-204
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-124
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-774
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-773
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-772
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-771
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-768
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-1354
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-1353
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-1346
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-1345
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-1344
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1158
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10332
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-638)
:LOCAL-MERGE-CANDIDATES (CPD-638)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TESTOSTERONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ESTRONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-ALA-D-GLU-MESOA2PM
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-211
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10371
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10370
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10374
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10373
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10372
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10380
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10388
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10366
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10417
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10416
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10415
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10290
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (Gramicidins)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10404
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10402
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10396)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10401
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10399
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10398
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10396
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10402)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10395
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10393
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10391
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10390
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10389
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10405
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10394
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10406
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10407
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10369
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10368
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10387
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10386
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10385
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10384
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10383
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10382
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10381
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10377
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10376
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10408
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10422
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10379
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10378
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10375
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10692
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10691
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID GLYCYLGLYCINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-ALA-D-ALA
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-210
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10814
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1082
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ACETYLMURAMYL-ALANYL-ISOGLUTAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TRANS-CIS-UNDECAPRENYL-GROUP
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (undecaprenyl)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHOSPHOPANTOTHEINE-GROUP
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PANTETHEINE-P)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7222
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7221
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TETRADECANOYL-COA
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11529
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11529)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11528
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11528)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11527
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11527)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11526
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11526)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11525
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11525)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11524
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11524)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11523
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11523)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11522
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11522)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11521
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11521)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11520
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11520)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11519
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11519)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11518
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11518)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11517
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD0A-11517)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LAUROYLCOA-CPD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-627
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-201
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-18
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1137
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10267
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9958
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (UBIQUINONE-10)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9956
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (UBIQUINOL-8)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9955
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HYDROQUINONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UBIQUINONE-8
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (UBIQUINONE-2)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UBIQUINONE-10
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9958)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9871
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9869
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9861
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BIOPTERIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Me-CoM
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10718
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CU+)
:LOCAL-MERGE-CANDIDATES (CU+2)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10660
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10659
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8773
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7614
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CINNAMALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7615
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD3O-4151
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DGMP
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (GLY GMP)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DEOXYNUCLEOTIDESM
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DEOXYINOSINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DEOXYADENOSINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CYTOSINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CMP-N-ACETYL-NEURAMINATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8527
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7043
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1049
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1048
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD0-1051 CPD0-1050)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1052
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1051
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD0-1048 CPD0-1050)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1050
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD0-1048 CPD0-1051)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8523
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7010
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3783
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3782
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3781
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LINEAR-ALPHA-GLUCAN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALPHA-MALTOSE
CELLOBIOSE
CPD-221
LACTOSE
MALTOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8531
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9550
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8939
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3602
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10463
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10684 SUCROSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10314
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10313)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10313
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10314)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CELLULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (1-4-beta-D-Glucan)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOTRIOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CELLOTRIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8249
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10682
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10309
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CELLOTRIOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (MALTOTRIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOTETRAOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-10122)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9439
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALPHA-MALTOSE
CELLOBIOSE
CPD-221
LACTOSE
LINEAR-ALPHA-GLUCAN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LACTOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALPHA-MALTOSE
CELLOBIOSE
CPD-221
MALTOSE
LINEAR-ALPHA-GLUCAN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID IDURONATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-GALACTURONATE
GLUCURONATE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-GALACTOSYL-14-BETA-D-GLUCOSYL-R
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-6021
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-5582
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3801
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3785
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3605
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALLOLACTOSE
CPD-10299
CPD-1243
MELIBIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3561
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-221
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALPHA-MALTOSE
CELLOBIOSE
LACTOSE
MALTOSE
LINEAR-ALPHA-GLUCAN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1243
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALLOLACTOSE
CPD-10299
CPD-3605
MELIBIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11607
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10684
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (SUCROSE CPD-10463)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10683
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10299
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALLOLACTOSE
CPD-1243
CPD-3605
MELIBIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CHITOBIOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8945)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CELLOBIOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ALPHA-MALTOSE
CPD-221
LACTOSE
MALTOSE
LINEAR-ALPHA-GLUCAN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALLOLACTOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10299
CPD-1243
CPD-3605
MELIBIOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1280
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1133
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ERYTHRULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-ERYTHRULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID THREOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ERYTHROSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ERYTHROSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (THREOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-ERYTHRULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ERYTHRULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID APIOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-XYLULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-XYLULOSE
RIBULOSE
L-RIBULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-XYLOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-ARABINOSE LYXOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-RIBULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (Ribulose
D-XYLULOSE
RIBULOSE
L-XYLULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-LYXOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-227
ARABINOSE
BETA-L-ARABINOSE
XYLOSE
CPD0-1110)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-6001
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10330
CPD0-1108
PENTOSE-RING)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1110
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-227
ARABINOSE
BETA-L-ARABINOSE
XYLOSE
L-LYXOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1108
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10330
CPD-6001
PENTOSE-RING)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10330
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (RIBOSE
CPD0-1108
CPD-6001
PENTOSE-RING)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RIBULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-XYLULOSE
L-RIBULOSE
L-XYLULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LYXOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-227
D-ARABINOSE
L-XYLOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BETA-L-ARABINOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-227
ARABINOSE
XYLOSE
CPD0-1110
L-LYXOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ARABINOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (D-ARABINOSE
CPD-227
BETA-L-ARABINOSE
XYLOSE
CPD0-1110
L-LYXOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-ARABINOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ARABINOSE
LYXOSE
L-XYLOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-DEOXYRIBOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9570
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PSICOSE
TAGATOSE
CPD-9569)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9569
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PSICOSE
TAGATOSE
CPD-9570)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1299
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1297
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RHAMNOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (D-FUCOSE)
:LOCAL-MERGE-CANDIDATES (L-rhamnose
CPD-10543
CPD-10329
CPD0-1107
CPD0-1112)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1112
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (D-FUCOSE)
:LOCAL-MERGE-CANDIDATES (CPD-10543
CPD-10329
CPD0-1107
RHAMNOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11613
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
ALLOSE
D-TALOSE
GULOSE
IDOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11611)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11611
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
ALLOSE
D-TALOSE
GULOSE
IDOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11613)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1107
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (D-FUCOSE)
:LOCAL-MERGE-CANDIDATES (CPD-10543
CPD-10329
CPD0-1112
RHAMNOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10329
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (D-FUCOSE L-FUCOSE)
:LOCAL-MERGE-CANDIDATES (CPD-10543
CPD0-1107
CPD0-1112
RHAMNOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RHAMNULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-FUCULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-FUCULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (RHAMNULOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8938
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10728
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10727
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10725 CPD-10726)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10730
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (BETA-D-FRUCTOSE
CPD-10723
CPD-10729)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10729
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (BETA-D-FRUCTOSE
CPD-10723
CPD-10730)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10723
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (BETA-D-FRUCTOSE
CPD-10729
CPD-10730)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10726
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10725 CPD-10727)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10725
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10726 CPD-10727)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1293
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TAGATOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PSICOSE
CPD-9569
CPD-9570)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PSICOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (TAGATOSE
CPD-9569
CPD-9570)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID IDOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
ALLOSE
D-TALOSE
GULOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11611
CPD-11613)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID GULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
ALLOSE
D-TALOSE
IDOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11611
CPD-11613)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-TALOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
ALLOSE
GULOSE
IDOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11611
CPD-11613)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALLOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-GALACTOSE
D-TALOSE
GULOSE
IDOSE
MANNOSE
ALPHA-D-GALACTOSE
GALACTOSE
ALPHA-GLUCOSE
GLC
CPD-3607
CPD4FS-6
CPD-11611
CPD-11613)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10543
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (D-FUCOSE)
:LOCAL-MERGE-CANDIDATES (CPD-10329
CPD0-1107
CPD0-1112
RHAMNOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID SEDOHEPTULOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYL-D-MANNOSAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-3604
N-ACETYL-D-GLUCOSAMINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYL-D-GLUCOSAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-3604
N-ACETYL-D-MANNOSAMINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3604
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (N-ACETYL-D-GLUCOSAMINE
N-ACETYL-D-MANNOSAMINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID GLUCOSAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-3683)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID NACMUR
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYLNEURAMINATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10760
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10224
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1-DEOXYXYLONOJIRIMYCIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1-DEOXYNOJIRIMYCIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-8072)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-227
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (LYXOSE
ARABINOSE
BETA-L-ARABINOSE
XYLOSE
CPD0-1110
L-LYXOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALTROSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (MANNOSE)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1551
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (L-GLYCERALDEHYDE)
:LOCAL-MERGE-CANDIDATES (GLYCERALD)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1300
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BETA-D-FRUCTOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-10723
CPD-10729
CPD-10730)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9399
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9388
CPD-9394
CPD-9395
CPD-9396)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9398
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9397)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9397
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9398)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9396
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9388
CPD-9394
CPD-9395
CPD-9399)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9395
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9388
CPD-9394
CPD-9396
CPD-9399)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9394
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9388
CPD-9395
CPD-9396
CPD-9399)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9388
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9394
CPD-9395
CPD-9396
CPD-9399)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9386
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1244
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-AMINO-4-DEOXY-L-ARABINOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9056
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9055
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-490
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-1825)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-448
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD4FS-5)
:LOCAL-MERGE-CANDIDATES (CPD-8587
CPDQT-4
GALACTOSE-1P
GLC-1-P
MANNOSE-1P)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7695
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (C6)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID C6
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-7695)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1080
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID C1
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-AAGM-DIAMINOHEPTANEDIOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-N-ACETYLMURAMATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-N-ACETYL-GALACTOSAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (UDP-N-ACETYL-D-GLUCOSAMINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-MURNAC-TETRAPEPTIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-ACETYLMURAMOYL-ALA
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID UDP-AA-GLUTAMATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DTDP-DEOH-DEOXY-MANNOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (DTDP-DEOH-DEOXY-GLUCOSE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9007
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID C5
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID C4
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-KETOLACTOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-GULONATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (GLUCONATE)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PROTEIN-C-TERMINAL-S-ETC-CYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-GLT
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (GLT)
:LOCAL-MERGE-CANDIDATES (GLT)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-CYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CYS)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8989
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-ALLO-THREONINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-10303 D-THREONINE)
:LOCAL-MERGE-CANDIDATES (THR)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID SULFO-CYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID O-SUCCINYL-L-HOMOSERINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-SELENOCYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-ERYTHRO-4-HYDROXY-GLUTAMATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-567
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-SULFINOALANINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID SARCOSINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-FORMIMINO-GLYCINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N1-ACETYLSPERMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10250
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10809
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-569
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-568
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3683
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (GLUCOSAMINE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-358
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7620
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-5682
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID XYLITOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-355
L-ARABITOL
RIBITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RIBITOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-355
L-ARABITOL
XYLITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-ARABITOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-355
RIBITOL
XYLITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID GALACTITOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-357
CPD-369
MANNITOL
SORBITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ERYTHRITOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1114
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9446
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-369
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-357
GALACTITOL
MANNITOL
SORBITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3609
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-357
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-369
GALACTITOL
MANNITOL
SORBITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-355
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (L-ARABITOL
RIBITOL
XYLITOL)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-452
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-177
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1113
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1108
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID INOSITOL-1-4-BISPHOSPHATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-365
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ARACHIDONIC_ACID
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ARACHIDIC_ACID
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7836
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3617
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1159
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7619
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7618
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TARTRONATE-S-ALD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID STEROID-O-SULFATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID SEPO3
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID S-PRENYL-L-CYSTEINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID S-ACETYLDIHYDROLIPOAMIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID S-24-DINITROPHENYLGLUTATHIONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RX
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RETINOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID QUEUINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PYRROLINE-HYDROXY-CARBOXYLATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PSEUDOURIDINE-5-P
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PROCOLLAGEN-L-PROLINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHTYOSPHINGOSINE-1-P
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHENYLTHIOACETOHYDROXIMATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PHENYLACETOTHIOHYDROXIMATE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PHENOLIC-STEROID
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PALMITALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID OXALO-SUCCINATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID OCTANOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID NOREPINEPHRINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID NN-DIMETHYLANILINE-N-OXIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID NN-DIMETHYLANILINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID NMNH
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N2ACETYL-ALPHA-NP
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-TETRADECANOYLGLYCYL-PEPTIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACYL-D-AMINO-ACID
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYL-BETA-GLUCOSAMINYLAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8944)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-ACETYL-AAA-SEMIALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID METHYLBUT-CPD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID METHYL-BETA-D-GALACTOSIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID METHIONYL-PEPTIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOPENTAOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOOLIGOSYLTREHALOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID MALTOHEXAOSE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LIPOAMIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-KYNURENINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID L-1-GLYCERO-PHOSPHORYLCHOLINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (SN-3-GLYCEROPHOSPHOCHOLINE)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ITACONATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ISOPENICILLIN-N
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ISOBUTANOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (BUTANOL)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID INDOLE-3-GLYOXYLATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID INDOLE-3-GLYCOLATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID IMIDAZOLE_ACETALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID IMIDAZOLE-PYRUVATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HYPOTAURINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HX
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HISTAMINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID HEPTADECANE-CPD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID H2CO3
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (HCO3)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID GLYCYL-PEPTIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID FORMYL-L-METHIONYL-PEPTIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID FECOSTEROL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID EPOXYOCTA-CPD
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DIVINYLCHLOROPHYLLIDE-A
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DIHYDROXYPENTANEDIONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DIHYDROXYACETONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (3-HYDROXY-PROPIONATE)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DIHYDRO-DIOH-BENZOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DESULFOGLUCOTROPEOLIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID D-HEXOSE-6-PHOSPHATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (MANNOSE-6P
ALPHA-GLC-6-P
GLC-6-P)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD1G-567
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-9965)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-882
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1163
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1162
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD0-1081
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9904
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9903
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9899
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9897
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9895
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9894
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9873
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9865
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9864
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-9088
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8999
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-84)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8985
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8984
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8774
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-864
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-1902)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8631
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8630)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8630
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8631)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-863
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8629
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8628
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8625
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8624)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8624
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-8625)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8622
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8603
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8587
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD4FS-5)
:LOCAL-MERGE-CANDIDATES (CPD-448
CPDQT-4
GALACTOSE-1P
GLC-1-P
MANNOSE-1P)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8586
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8579
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8578
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8550
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8538
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8537
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8534
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8529
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-8198
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7682
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7279
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD1F-92)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7251
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7250
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7033
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7032
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7031
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-7000
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-678
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (SE+4
CPD-11270
SCOPOLIN)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-671
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-6321
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-6262
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-618
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-60
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-592
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-59
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-5847
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-5846
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-5845
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-571
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-564
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-55
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-54
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-476
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-416
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-389
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-385
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (2-3-DIHYDRODIPICOLINATE)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-381
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-375
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-356
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3483
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3481
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-335
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3188
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3187
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-3186
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-316
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-30
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-292
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-2751
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-2743
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-2742
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-244
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-237
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-224
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-196
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1789
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-148
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1282
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1281
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1242
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11671
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-11552
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1136
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10495
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10494
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10461
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10454
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10227
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-10226
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1003
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CPD-1002
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CINNAMYL-ALC
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CHLOROPHYLLIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CHLOROPHYLLIDE-A)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CHLOROPHYLL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CH4
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (METHYL-GROUP)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID CATECHOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BILIVERDINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BILIRUBIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BENZOSEMIQUINONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ARACHIDONYL-COA
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID AN-ALPHA-L-FUCOSIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID AMINO-ACETONE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALPHA-L-FUCOSYL-12-BETA-D-GALACTOSYL-R
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALPHA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ADENOSINE5TRIPHOSPHO5ADENOSINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ACETYL-P
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ACETYL-ETCETERA-L-ASPARAGINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ACETOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 7-METHYLGUANOSINE-5-PHOSPHATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 6-PYRUVOYL-5678-TETRAHYDROPTERIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 6-O-BETA-D-XYLOPYRANOSYL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 6-ALPHA-D-GLUCOSAMINYL-1D-MYO-INOSIT
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 5Z13E-15S-11-ALPHA15-DIHYDROXY-9-O
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 572428-ERGOSTATRIENOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (CPD-700)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 57222428-ERGOSTATETRAENOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 5-HYDROXYINDOLE_ACETALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 5-HYDROXY-FERULOYL-COA
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-METHYLBENZYL-ALCOHOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-IMIDAZOLEACETATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-HYDROXYPHENYLLACTATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES (CPD-2222)
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-HYDROXY-L-PROLINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-GUANIDO-BUTYRAMIDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-AMINO-5-IMIDAZOLE_CARBOXYLATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3Z-PHYTOCHROMOBILIN
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-SULFINYL-PYRUVATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-OH-BENZYL-ALCOHOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-OCTAPRENYL-4-HYDROXYBENZOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-METHYLBENZYL-ALCOHOL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-INDOLYLGLYCOLALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-INDOLEGLYOXAL
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-HYDROXY-L-KYNURENINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-HEXAPRENYL-45-DIHYDROXYBENZOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-AMINOMUCONATE_SEMIALDEHYDE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-3-DIHYDROXYBENZOATE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1-CHLORO-24-DINITROBENZENE
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Modified-Peptides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Nonribosomal-Peptides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Aeruginosins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Anabaenopeptins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Curacins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Cyanopeptolins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Cyclamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Gramicidins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Microcystins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Microginins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Microviridins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID Nostocyclopeptides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Nostopeptolides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Schizopeptins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Aeruginopeptins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Anabaenopeptilides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Scyptolins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Symplostatins
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Bistratamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Dendroamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Nostocyclamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Raocyclamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Tenuecyclamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID Ulongamides
:CLASS COMPOUND
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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Reactions
596 Reactions have equation differences between BrachyCyc and PlantCyc.
ID Name Slot BrachyCyc Value PlantCyc Value
RXN-8335 3,4,6-trihydroxy-cis-cinnamate + H+ = esculetin + H2O LEFT (PROTON CPD-8096) (CPD-8096)
RXN-8333 3-(2-propenoic acid)-o-benzoquinone + H2O = 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone + H+ RIGHT (PROTON CPD-8095) (CPD-8095)
RXN-9558 a cis-vaccen-2-enoyl-[acp] + NADPH + H+ = a cis-vaccenoyl-[acp] + NADP+ RIGHT (|Cis-vaccenoyl-ACPs| NADP) (|Cis-vaccenoyl-ACPs| NADPH)
LEFT (|cis-vaccen-2-enoyl-ACPs| NADPH PROTON) (|cis-vaccen-2-enoyl-ACPs| NADP PROTON)
RXN1F-20 ATP + protoporphyrin IX + Mg2+ + H2O = Mg-protoporphyrin + phosphate + ADP + 4 H+ RIGHT Annot. on value PROTON, COEFFICIENT: (4); Annot. on value PROTON, COEFFICIENT: (2);
METHYLCROTONYL-COA-CARBOXYLASE-RXN ATP + 3-methylcrotonyl-CoA + bicarbonate = ADP + phosphate + 3-methylglutaconyl-CoA + 2 H+ RIGHT (PROTON ADP |Pi| TRANS-3-METHYL-GLUTACONYL-COA) (|Pi| TRANS-3-METHYL-GLUTACONYL-COA ADP)
ACETYL-COA-CARBOXYLTRANSFER-RXN ATP + acetyl-CoA + bicarbonate = malonyl-CoA + phosphate + ADP + 2 H+ RIGHT (MALONYL-COA |Pi| ADP PROTON) (MALONYL-COA |Pi| ADP)
LEFT (ATP ACETYL-COA HCO3) (HCO3 PROTON ACETYL-COA ATP)
NAD-SYNTH-GLN-RXN ATP + nicotinate adenine dinucleotide + L-glutamine + H2O = L-glutamate + AMP + diphosphate + NAD+ + 2 H+ RIGHT (PROTON GLT AMP PPI NAD) (AMP PPI NAD GLT)
GMP-SYN-GLUT-RXN xanthosine-5-phosphate + L-glutamine + ATP + H2O = L-glutamate + guanosine-5'-phosphate + diphosphate + AMP + 3 H+ RIGHT (PROTON GLT GMP PPI AMP) (GLT GMP PPI AMP)
FGAMSYN-RXN ATP + 5'-phosphoribosyl-N-formylglycineamide + L-glutamine + H2O = L-glutamate + ADP + phosphate + 5-phosphoribosyl-N-formylglycineamidine + 2 H+ RIGHT (PROTON GLT ADP |Pi| 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE) (ADP |Pi| 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE GLT)
CARBPSYN-RXN 2 ATP + L-glutamine + bicarbonate + H2O = L-glutamate + 2 ADP + phosphate + carbamoyl-phosphate + 4 H+ RIGHT (PROTON GLT ADP |Pi| CARBAMOYL-P) (GLT ADP |Pi| CARBAMOYL-P)
ASNSYNB-RXN L-glutamine + L-aspartate + ATP + H2O = L-glutamate + L-asparagine + diphosphate + AMP + 2 H+ RIGHT (PROTON GLT ASN PPI AMP) (GLT ASN PPI AMP)
RXN-10 O-ureidohomoserine + L-aspartate + ATP = canavaninosuccinate + AMP + diphosphate + 2 H+ RIGHT (PROTON CANAVANINOSUCCINATE AMP PPI) (CANAVANINOSUCCINATE AMP PPI)
GMP-SYN-NH3-RXN ammonia + xanthosine-5-phosphate + ATP = AMP + diphosphate + guanosine-5'-phosphate + 2 H+ RIGHT (PROTON AMP PPI GMP) (AMP PPI GMP)
GLYRIBONUCSYN-RXN 5-phospho-β-D-ribosyl-amine + ATP + glycine = ADP + phosphate + 5-phospho-ribosyl-glycineamide + 2 H+ RIGHT (PROTON ADP |Pi| 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE) (ADP |Pi| 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE)
FORMATETHFLIG-RXN ATP + formate + tetrahydrofolate = ADP + phosphate + 10-formyl-tetrahydrofolate + H+ RIGHT (PROTON ADP |Pi| 10-FORMYL-THF) (ADP |Pi| 10-FORMYL-THF)
CTPSYN-RXN ATP + UTP + L-glutamine + H2O = ADP + phosphate + CTP + L-glutamate + 3 H+ RIGHT (PROTON ADP |Pi| CTP GLT) (ADP |Pi| CTP GLT)
ARGSUCCINSYN-RXN L-aspartate + L-citrulline + ATP = L-arginino-succinate + diphosphate + AMP + 2 H+ RIGHT (PROTON L-ARGININO-SUCCINATE PPI AMP) (L-ARGININO-SUCCINATE PPI AMP)
ADENYLOSUCCINATE-SYNTHASE-RXN L-aspartate + inosine-5'-phosphate + GTP = adenylo-succinate + phosphate + GDP + 2 H+ RIGHT (PROTON ADENYLOSUCC |Pi| GDP) (ADENYLOSUCC |Pi| GDP)
6.3.4.16-RXN ammonia + CO2 + 2 ATP + H2O = phosphate + carbamoyl-phosphate + 2 ADP + 4 H+ RIGHT (PROTON |Pi| CARBAMOYL-P ADP) (|Pi| CARBAMOYL-P ADP)
DETHIOBIOTIN-SYN-RXN CO2 + 7,8-diaminopelargonate + ATP = dethiobiotin + phosphate + ADP + 4 H+ RIGHT (PROTON DETHIOBIOTIN |Pi| ADP) (DETHIOBIOTIN |Pi| ADP)
AIRS-RXN ATP + 5-phosphoribosyl-N-formylglycineamidine = ADP + phosphate + 5-aminoimidazole ribonucleotide + 2 H+ RIGHT (PROTON ADP |Pi| 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE) (ADP |Pi| 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE)
5-FORMYL-THF-CYCLO-LIGASE-RXN ATP + 5-formyl-tetrahydrofolate + H+ = 5,10-methenyltetrahydrofolate + ADP + phosphate LEFT (PROTON 5-FORMYL-THF ATP) (5-FORMYL-THF ATP)
SAICARSYN-RXN ATP + 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate = ADP + phosphate + 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole + 2 H+ RIGHT (PROTON ADP |Pi| P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE) (ADP |Pi| P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE)
RXN-6401 (R)-pantolactone + β-alanine = (R)-pantothenate + H+ RIGHT (PROTON PANTOTHENATE) (PANTOTHENATE)
RXN-6102 L-glutamate + ATP + tetrahydrofolate = ADP + phosphate + tetrahydrofolate-L-glutamate + 4 H+ RIGHT (PROTON CPD-5725 ADP |Pi|) (CPD-5725 ADP |Pi|)
PANTOATE-BETA-ALANINE-LIG-RXN β-alanine + L-pantoate + ATP = (R)-pantothenate + diphosphate + AMP + 2 H+ RIGHT (PROTON PANTOTHENATE PPI AMP) (PANTOTHENATE PPI AMP)
P-PANTOCYSLIG-RXN D-4'-phosphopantothenate + L-cysteine + CTP = R-4'-phosphopantothenoyl-L-cysteine + diphosphate + CMP + H+ RIGHT (PROTON R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE PPI CMP) (R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE PPI CMP)
GLUTCYSLIG-RXN L-cysteine + L-glutamate + ATP = L-γ-glutamylcysteine + phosphate + ADP + 2 H+ RIGHT (PROTON L-GAMMA-GLUTAMYLCYSTEINE |Pi| ADP) (L-GAMMA-GLUTAMYLCYSTEINE |Pi| ADP)
GLUTATHIONE-SYN-RXN glycine + L-γ-glutamylcysteine + ATP = glutathione + phosphate + ADP + 2 H+ RIGHT (PROTON GLUTATHIONE |Pi| ADP) (GLUTATHIONE |Pi| ADP)
DIHYDROFOLATESYNTH-RXN L-glutamate + ATP + 7,8-dihydropteroate = phosphate + ADP + 7,8-dihydrofolate + H+ RIGHT (PROTON DIHYDROFOLATE |Pi| ADP) (DIHYDROFOLATE |Pi| ADP)
NAD-SYNTH-NH3-RXN ammonia + ATP + nicotinate adenine dinucleotide = AMP + diphosphate + NAD+ + H+ RIGHT (PROTON AMP PPI NAD) (AMP PPI NAD)
GLUTAMINESYN-RXN ammonia + L-glutamate + ATP = L-glutamine + ADP + phosphate + H+ RIGHT (PROTON GLN ADP |Pi|) (ADP |Pi| GLN)
SUCCCOASYN-RXN succinate + ATP + coenzyme A = succinyl-CoA + ADP + phosphate + H+ RIGHT (PROTON SUC-COA ADP |Pi|) (SUC-COA ADP |Pi|)
RXN-9644 oleate + ATP + coenzyme A = oleoyl-CoA + AMP + diphosphate + H+ RIGHT (OLEOYL-COA AMP PPI PROTON) (OLEOYL-COA PPI AMP)
RXN-7614 ATP + o-succinylbenzoate + coenzyme A = o-succinylbenzoyl-CoA + ADP + phosphate + H+ RIGHT (PROTON CPD-6972 ADP |Pi|) (CPD-6972 ADP |Pi|)
RXN-5741 octanoate + a holo-[acp] + ATP = an octanoyl-[acp] + AMP + diphosphate RIGHT (|Octanoyl-ACPs| AMP PPI) (|Octanoyl-ACPs| OCTANOYL-ACP AMP PPI)
RXN-1126 trans-caffeate + ATP + coenzyme A = caffeoyl-CoA + AMP + diphosphate + 3 H+ RIGHT (CAFFEOYL-COA AMP PPI PROTON) (CAFFEOYL-COA AMP PPI)
LEFT (CPD-676 CO-A ATP) (CAFFEATE CO-A ATP)
PROPIONATE--COA-LIGASE-RXN propionate + ATP + coenzyme A = propionyl-CoA + diphosphate + AMP + H+ RIGHT (PROTON PROPIONYL-COA PPI AMP) (PROPIONYL-COA PPI AMP)
BENZOATE--COA-LIGASE-RXN benzoate + ATP + coenzyme A = benzoyl-CoA + diphosphate + AMP + H+ RIGHT (PROTON BENZOYLCOA PPI AMP) (BENZOYLCOA PPI AMP)
ACYLCOASYN-RXN a fatty acid + ATP + coenzyme A = a 2,3,4-saturated fatty acyl CoA + AMP + diphosphate RIGHT (|Saturated-Fatty-Acyl-CoA| AMP PPI) (ACYL-COA PPI AMP)
LEFT (|Fatty-Acids| CO-A ATP) (CO-A |afattyacid| ATP)
ACETATE--COA-LIGASE-RXN acetate + ATP + coenzyme A = acetyl-CoA + diphosphate + AMP + H+ RIGHT (PROTON ACETYL-COA PPI AMP) (ACETYL-COA PPI AMP)
4-COUMARATE--COA-LIGASE-RXN 4-coumarate + ATP + coenzyme A = 4-coumaroyl-CoA + AMP + diphosphate + H+ RIGHT (P-COUMAROYL-COA AMP PPI PROTON) (P-COUMAROYL-COA PPI AMP)
RXN-7647 pinocembrin chalcone = (2S)-pinocembrin + H+ RIGHT (PROTON CPD-6991) (CPD-6991)
MYO-INOSITOL-1-PHOSPHATE-SYNTHASE-RXN D-glucose-6-phosphate = D-myo-inositol (3)-monophosphate LEFT (|D-glucose-6-phosphate|) (|D-glucose-6-phosphate| GLC-6-P)
APIGNAR-RXN naringenin chalcone = naringenin + H+ RIGHT (PROTON NARINGENIN-CMPD) (NARINGENIN-CMPD)
PRIBFAICARPISOM-RXN phosphoribosylformiminoAICAR-phosphate + H+ = phosphoribulosylformimino-AICAR-P LEFT (PROTON PHOSPHORIBOSYL-FORMIMINO-AICAR-P) (PHOSPHORIBOSYL-FORMIMINO-AICAR-P)
RXN-8334 3-(2-propenoic acid)-4,6-hydroxy cyclohexa-2,5-dienone + H+ -> 3,4,6-trihydroxy-cis-cinnamate LEFT (PROTON CPD-8095) (CPD-8095)
RXN-8336 trans-caffeate -> cis-caffeate + 2 H+ RIGHT (PROTON CPD-8098) (CPD-8098)
LEFT CPD-676 CAFFEATE
SIROHEME-FERROCHELAT-RXN sirohydrochlorin + Fe2+ + 6 H+ = siroheme RIGHT (SIROHEME) (SIROHEME PROTON)
LEFT (PROTON SIROHYDROCHLORIN FE+2) (SIROHYDROCHLORIN FE+2)
RXN-8916 ethiin + H2O = ethylsulfenate + pyruvate + ammonia + H+ RIGHT (PROTON CPD-9311 PYRUVATE AMMONIA) (CPD-9311 PYRUVATE AMMONIA)
RXN-8909 isoalliin + H2O = 1-propenylsulfenate + pyruvate + ammonia + H+ RIGHT (PROTON CPD-9304 PYRUVATE AMMONIA) (CPD-9304 PYRUVATE AMMONIA)
RXN-8898 alliin = allylsulfenate + 2-aminoacrylate + H+ RIGHT (CPD-9273 2-AMINOACRYLATE PROTON) (CPD-9273 2-AMINOACRYLATE)
RXN-8052 S-(4-methylthiobutylhydroximoyl)-L-cysteine + H2O = 4-methylthiobutylhydroximate + pyruvate + ammonia + H+ RIGHT (PROTON 3-METHYLTHIOPROPYLHYDROXAMIC-ACID PYRUVATE AMMONIA) (3-METHYLTHIOPROPYLHYDROXAMIC-ACID PYRUVATE AMMONIA)
LEFT (CPD-7546 WATER) (CPD-7546)
METHIONINE-GAMMA-LYASE-RXN L-methionine + H2O = methanethiol + ammonia + 2-oxobutanoate + H+ RIGHT (PROTON CPD-7671 AMMONIA 2-OXOBUTANOATE) (AMMONIA 2-OXOBUTANOATE CPD-7671)
L-3-CYANOALANINE-SYNTHASE-RXN L-cysteine + hydrogen cyanide = hydrogen sulfide + 3-cyano-L-alanine + H+ RIGHT (HS CPD-603 PROTON) (HS CPD-603)
CYSTATHIONINE-BETA-LYASE-RXN L-cystathionine + H2O = ammonia + pyruvate + L-homocysteine + H+ RIGHT (PROTON AMMONIA PYRUVATE HOMO-CYS) (AMMONIA PYRUVATE HOMO-CYS)
4.4.1.14-RXN S-adenosyl-L-methionine = S-methyl-5'-thioadenosine + 1-aminocyclopropane-1-carboxylate + H+ RIGHT (PROTON 5-METHYLTHIOADENOSINE CPD-68) (5-METHYLTHIOADENOSINE CPD-68)
THREDEHYD-RXN L-threonine = 2-oxobutanoate + ammonia + H+ RIGHT (PROTON 2-OXOBUTANOATE AMMONIA) (2-OXOBUTANOATE AMMONIA)
PHENYLALANINE-AMMONIA-LYASE-RXN L-phenylalanine = ammonia + trans-cinnamate + H+ RIGHT (PROTON AMMONIA CPD-674) (AMMONIA CPD-674)
RXN-9310 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate = (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate + pyruvate + H+ RIGHT (PROTON CPD-9923 PYRUVATE) (CPD-9923 PYRUVATE)
R145-RXN 5-methylthioribulose-1-phosphate = 5-(methylthio)-2,3-dioxopentyl phosphate + H2O RIGHT (CPD-8999 WATER) (CPD-84 WATER)
PORPHOBILSYNTH-RXN 2 5-amino-levulinate = porphobilinogen + 2 H2O + H+ RIGHT (PROTON WATER PORPHOBILINOGEN) (WATER PORPHOBILINOGEN)
ENOYL-COA-HYDRAT-RXN a (3S)-3-hydroxyacyl-CoA = a trans-2-enoyl-CoA + H2O RIGHT (TRANS-D2-ENOYL-COA WATER) (L-3-HYDROXYACYL-COA)
LEFT (L-3-HYDROXYACYL-COA) (WATER TRANS-D2-ENOYL-COA)
DIHYDRODIPICSYN-RXN pyruvate + L-aspartate-semialdehyde = L-2,3-dihydrodipicolinate + 2 H2O + H+ RIGHT (PROTON WATER 2-3-DIHYDRODIPICOLINATE) (2-3-DIHYDRODIPICOLINATE WATER)
CARBOXYCYCLOHEXADIENYL-DEHYDRATASE-RXN L-arogenate + H+ = CO2 + L-phenylalanine + H2O LEFT (PROTON CPD-659) (CPD-659)
3-CYANOALANINE-HYDRATASE-RXN L-asparagine = 3-cyano-L-alanine + H2O + H+ RIGHT (PROTON WATER CPD-603) (WATER CPD-603)
DIOHBUTANONEPSYN-RXN D-ribulose-5-phosphate = formate + L-3,4-dihydroxybutan-2-one-4-phosphate + H+ RIGHT (PROTON FORMATE DIHYDROXY-BUTANONE-P) (DIHYDROXY-BUTANONE-P FORMATE)
NAPHTHOATE-SYN-RXN o-succinylbenzoyl-CoA + H+ = 1,4-dihydroxy-2-naphthoyl-CoA + H2O LEFT (PROTON CPD-6972) (CPD-6972)
ANTHRANSYN-RXN chorismate + L-glutamine = anthranilate + L-glutamate + pyruvate + H+ RIGHT (PROTON ANTHRANILATE GLT PYRUVATE) (ANTHRANILATE PYRUVATE GLT)
ADCLY-RXN 4-amino-4-deoxychorismate = p-aminobenzoate + pyruvate + H+ RIGHT (PROTON P-AMINO-BENZOATE PYRUVATE) (P-AMINO-BENZOATE PYRUVATE)
UROGENDECARBOX-RXN uroporphyrinogen-III + 4 H+ = coproporphyrinogen III + 4 CO2 LEFT (UROPORPHYRINOGEN-III PROTON) (UROPORPHYRINOGEN-III)
UDP-GLUCURONATE-DECARBOXYLASE-RXN UDP-D-glucuronate + H+ = UDP-D-xylose + CO2 LEFT (PROTON UDP-GLUCURONATE) (UDP-GLUCURONATE)
TYROSINE-DECARBOXYLASE-RXN L-tyrosine + H+ = CO2 + tyramine LEFT (PROTON TYR) (TYR)
SAMDECARB-RXN S-adenosyl-L-methionine + H+ = CO2 + S-adenosyl-L-methioninamine LEFT (PROTON S-ADENOSYLMETHIONINE) (S-ADENOSYLMETHIONINE)
RXN-9174 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate + H+ = MCPP + CO2 LEFT (PROTON CPD-9738) (CPD-9738)
RXN-6161 pyruvate + H+ = acetaldehyde + CO2 LEFT (PROTON PYRUVATE) (PYRUVATE)
RXN-5641 L-serine + H+ = ethanolamine + CO2 LEFT (PROTON SER) (SER)
PHENYLALANINE-DECARBOXYLASE-RXN L-phenylalanine + H+ = phenylethylamine + CO2 LEFT (PROTON PHE) (PHE)
PEPCARBOXYKIN-RXN oxaloacetate + ATP = CO2 + phosphoenolpyruvate + ADP + H+ RIGHT (PROTON CARBON-DIOXIDE PHOSPHO-ENOL-PYRUVATE ADP) (CARBON-DIOXIDE PHOSPHO-ENOL-PYRUVATE ADP)
PEPCARBOX-RXN phosphate + oxaloacetate + H+ = phosphoenolpyruvate + CO2 + H2O LEFT (PROTON |Pi| OXALACETIC_ACID) (|Pi| OXALACETIC_ACID)
P-PANTOCYSDECARB-RXN R-4'-phosphopantothenoyl-L-cysteine + H+ = 4'-phosphopantetheine + CO2 LEFT (PROTON R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE) (R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE)
OROTPDECARB-RXN orotidine-5'-phosphate + H+ = CO2 + uridine-5'-phosphate LEFT (PROTON OROTIDINE-5-PHOSPHATE) (OROTIDINE-5-PHOSPHATE)
MALONYL-COA-DECARBOXYLASE-RXN malonyl-CoA + H+ = CO2 + acetyl-CoA LEFT (PROTON MALONYL-COA) (MALONYL-COA)
IGPSYN-RXN 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate + H+ = indole-3-glycerol-phosphate + CO2 + H2O LEFT (PROTON CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P) (CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P)
GLUTDECARBOX-RXN L-glutamate + H+ = CO2 + 4-aminobutyrate LEFT (PROTON GLT) (GLT)
DIPHOSPHOMEVALONTE-DECARBOXYLASE-RXN mevalonate-diphosphate + ATP = phosphate + CO2 + isopentenyl diphosphate + ADP + H+ RIGHT (PROTON |Pi| CARBON-DIOXIDE DELTA3-ISOPENTENYL-PP ADP) (|Pi| CARBON-DIOXIDE DELTA3-ISOPENTENYL-PP ADP)
DIAMINOPIMDECARB-RXN meso-diaminopimelate + H+ = CO2 + L-lysine LEFT (PROTON MESO-DIAMINOPIMELATE) (MESO-DIAMINOPIMELATE)
AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN L-tryptophan + H+ = CO2 + tryptamine LEFT (PROTON TRP) (TRP)
ARGDECARBOX-RXN L-arginine + H+ = CO2 + agmatine LEFT (PROTON ARG) (ARG)
AIRCARBOXY-RXN 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + 2 H+ = 5-aminoimidazole ribonucleotide + CO2 LEFT (PROTON PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE) (PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE)
4.1.1.74-RXN indole-3-pyruvate + H+ = CO2 + indole acetaldehyde LEFT (PROTON INDOLE_PYRUVATE) (INDOLE_PYRUVATE)
FUMARYLACETOACETASE-RXN 4-fumaryl-acetoacetate + H2O = fumarate + acetoacetate + H+ RIGHT (PROTON FUM 3-KETOBUTYRATE) (FUM 3-KETOBUTYRATE)
NADPYROPHOSPHAT-RXN NAD+ + H2O = nicotinamide mononucleotide + AMP + 2 H+ RIGHT (PROTON NICOTINAMIDE_NUCLEOTIDE AMP) (NICOTINAMIDE_NUCLEOTIDE AMP)
INORGPYROPHOSPHAT-RXN diphosphate + H2O = 2 phosphate + H+ RIGHT (PROTON |Pi|) (|Pi|)
HISTPRATPHYD-RXN phosphoribosyl-ATP + H2O = phosphoribosyl-AMP + diphosphate + 2 H+ RIGHT (PROTON PHOSPHORIBOSYL-AMP PPI) (PHOSPHORIBOSYL-AMP PPI)
H2NEOPTERINP3PYROPHOSPHOHYDRO-RXN 7,8-dihydroneopterin triphosphate + H2O = dihydroneopterin phosphate + diphosphate + 2 H+ RIGHT (PROTON DIHYDRONEOPTERIN-P PPI) (DIHYDRONEOPTERIN-P PPI)
DUTP-PYROP-RXN dUTP + H2O = dUMP + diphosphate + H+ RIGHT (PROTON DUMP PPI) (PPI DUMP)
RXN-1404 indole-3-acetonitrile + 2 H2O = ammonia + indole-3-acetate + H+ RIGHT (PROTON AMMONIA INDOLE_ACETATE_AUXIN) (AMMONIA INDOLE_ACETATE_AUXIN)
METHENYLTHFCYCLOHYDRO-RXN 5,10-methenyltetrahydrofolate + H2O = 10-formyl-tetrahydrofolate + H+ RIGHT (PROTON 10-FORMYL-THF) (10-FORMYL-THF)
GTP-CYCLOHYDRO-II-RXN GTP + 3 H2O = diphosphate + 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate + formate + 2 H+ RIGHT (PROTON PPI DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR FORMATE) (PPI DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR FORMATE)
URUR-RXN ureidoglycine + H2O = ammonia + S-ureidoglycolate + H+ RIGHT (PROTON AMMONIA CPD-1091) (AMMONIA CPD-1091)
RXN-34 L-canavanine + H2O = L-canaline + urea + H+ RIGHT (PROTON L-CANALINE UREA) (L-CANALINE UREA)
ARGININE-DEIMINASE-RXN L-arginine + H2O = ammonia + L-citrulline + H+ RIGHT (PROTON AMMONIA L-CITRULLINE) (AMMONIA L-CITRULLINE)
ALLANTOATE-DEIMINASE-RXN allantoate + H2O + H+ = ureidoglycine + ammonia + CO2 LEFT (PROTON ALLANTOATE WATER) (ALLANTOATE WATER)
AGMATINE-DEIMINASE-RXN agmatine + H2O = ammonia + N-carbamoylputrescine + H+ RIGHT (PROTON AMMONIA CPD-597) (AMMONIA CPD-597)
DIHYDROPYRIMIDINASE-RXN dihydrouracil + H2O = 3-ureidopropionate + H+ RIGHT (PROTON 3-UREIDO-PROPIONATE) (3-UREIDO-PROPIONATE)
DIHYDROOROT-RXN (S)-dihydroorotate + H2O = N-carbamoyl-L-aspartate + H+ RIGHT (PROTON CARBAMYUL-L-ASPARTATE) (CARBAMYUL-L-ASPARTATE)
ALLANTOINASE-RXN S-allantoin + H2O = allantoate + H+ RIGHT (PROTON ALLANTOATE) (ALLANTOATE)
5-OXOPROLINASE-ATP-HYDROLYSING-RXN 5-oxoproline + ATP + 2 H2O = L-glutamate + phosphate + ADP + 2 H+ RIGHT (PROTON GLT |Pi| ADP) (|Pi| GLT ADP)
3.5.2.17-RXN 5-hydroxyisourate + H2O = 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate + H+ RIGHT (PROTON CPD-5821) (CPD-5821)
R314-RXN nicotinamide + H2O = ammonia + nicotinate + H+ RIGHT (PROTON AMMONIA NIACINE) (AMMONIA NIACINE)
NICOTINAMID-RXN nicotinamide + H2O = ammonia + nicotinate + H+ RIGHT (PROTON AMMONIA NIACINE) (AMMONIA NIACINE)
N-CARBAMOYLPUTRESCINE-AMIDASE-RXN N-carbamoylputrescine + H2O + H+ = putrescine + CO2 + ammonia LEFT (PROTON CPD-597 WATER) (WATER CPD-597)
GLUTAMIN-RXN L-glutamine + H2O = L-glutamate + ammonia + H+ RIGHT (PROTON GLT AMMONIA) (AMMONIA GLT)
FORMYLTHFDEFORMYL-RXN 10-formyl-tetrahydrofolate + H2O = formate + tetrahydrofolate + H+ RIGHT (PROTON THF FORMATE) (THF FORMATE)
CITRULLINASE-RXN L-citrulline + H2O + H+ = L-ornithine + CO2 + ammonia LEFT (PROTON L-CITRULLINE WATER) (L-CITRULLINE WATER)
BETA-UREIDOPROPIONASE-RXN 3-ureidopropionate + H2O + H+ = ammonia + CO2 + β-alanine LEFT (PROTON WATER 3-UREIDO-PROPIONATE) (WATER 3-UREIDO-PROPIONATE)
ASPARAGHYD-RXN L-asparagine + H2O = ammonia + L-aspartate + H+ RIGHT (PROTON AMMONIA L-ASPARTATE) (AMMONIA L-ASPARTATE)
RXN-3741 a folylpolyglutamate(n+1) + H2O = L-glutamate + a folylpolyglutamate(n) LEFT (|Folatepolyglutamate-n| WATER) (|Folatepolyglutamate-n|)
RXN-8444 nicotinate mononucleotide + H2O = nicotinate + D-ribose-5-phosphate + H+ RIGHT (PROTON NIACINE RIBOSE-5P) (NIACINE RIBOSE-5P)
NMNNUCLEOSID-RXN nicotinamide mononucleotide + H2O = D-ribose-5-phosphate + nicotinamide + H+ RIGHT (PROTON RIBOSE-5P NIACINAMIDE) (RIBOSE-5P NIACINAMIDE)
RXN-2103 (1,4-α-D-galacturonosyl)(n+m) + H2O = (1,4-α-D-galacturonosyl)(m) + (1,4-α-D-galacturonosyl)(m) RIGHT Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: (N-1-NAME);Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: (N-1-NAME); Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: NIL;Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: NIL;
LEFT Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: (N+1-NAME); Annot. on value 1-4-alpha-D-galacturonosyl, NAME-SLOT: NIL;
RXN-2043 a long-linear glucan + H2O = a short glucan + a short glucan RIGHT (|Short-glucans| |Short-glucans|) ("(1-4-β-D-glucan)(m)" "(1-4-β-D-glucan)(n)")
LEFT (|Long-linear-glucans| WATER) ("(1-4-β-D-glucan)(m+n)" WATER)
RXN-1825 a long-linear glucan + n H2O = n short glucans LEFT (|Long-linear-glucans| WATER) (|Long-linear-glucans|)
RXN-1823 starch + n H2O = a large-branched glucan LEFT (|Starch| WATER) (|Starch|)
THIOESTER-RXN a 2,3,4-saturated fatty acyl CoA + H2O = a fatty acid + coenzyme A RIGHT (|Fatty-Acids| CO-A) (|afattyacid| CO-A)
LEFT (|Saturated-Fatty-Acyl-CoA| WATER) (ACYL-COA WATER)
S-FORMYLGLUTATHIONE-HYDROLASE-RXN S-formylglutathione + H2O = formate + glutathione + H+ RIGHT (PROTON FORMATE GLUTATHIONE) (FORMATE GLUTATHIONE)
RXN-6384 3-hydroxypropionyl-CoA + H2O = 3-hydroxypropionate + coenzyme A + H+ RIGHT (PROTON 3-HYDROXY-PROPIONATE CO-A) (3-HYDROXY-PROPIONATE CO-A)
GLYOXII-RXN S-lactoyl-glutathione + H2O = glutathione + D-lactate + H+ RIGHT (PROTON GLUTATHIONE D-LACTATE) (GLUTATHIONE D-LACTATE)
3-HYDROXYISOBUTYRYL-COA-HYDROLASE-RXN 3-hydroxy-isobutyryl-CoA + H2O = 3-hydroxy-isobutyrate + coenzyme A + H+ RIGHT (PROTON 3-HYDROXY-ISOBUTYRATE CO-A) (3-HYDROXY-ISOBUTYRATE CO-A)
TRIACYLGLYCEROL-LIPASE-RXN a triacylglycerol + H2O = a diacylglycerol + a carboxylate RIGHT (|Diacylglycerides| |Carboxylates|) (|Diacylglycerides| |Fatty-Acids|)
RXN-7738 chlorophyll a + H2O = chlorophyllide a + phytol + H+ RIGHT (PROTON CHLOROPHYLLIDE-A PHYTOL) (CHLOROPHYLLIDE-A PHYTOL)
6PGLUCONOLACT-RXN D-glucono-δ-lactone-6-phosphate + H2O = 6-phospho-D-gluconate + H+ RIGHT (PROTON CPD-2961) (CPD-2961)
RXN-2209 3-methylthiopropyl-desulfoglucosinolate + phosphoadenosine-5'-phosphosulfate = adenosine 3',5'-bisphosphate + 3-methylthiopropyl-glucosinolate + H+ RIGHT (3-5-ADP PROTON 3-METHYLTHIOPROPYL-GLUCOSINOLATE) (3-METHYLTHIOPROPYL-GLUCOSINOLATE 3-5-ADP)
THIOSULFATE-SULFURTRANSFERASE-RXN thiosulfate + hydrogen cyanide = sulfite + thiocyanate + 2 H+ RIGHT (PROTON SO3 HSCN) (HSCN SO3)
RXN-5985 9-mercaptodethiobiotin = biotin + 2 H+ RIGHT (PROTON BIOTIN) (BIOTIN)
RXN-5984 a sulfurated sulfur donor + dethiobiotin = 9-mercaptodethiobiotin + an unsulfurated sulfur acceptor LEFT (|Sulfurated-Sulfur-Acceptors| DETHIOBIOTIN) (|Sulfurated-Sulfur-Acceptors| CPD-249 DETHIOBIOTIN)
MERCAPYSTRANS-RXN hydrogen cyanide + 3-mercaptopyruvate = pyruvate + thiocyanate + H+ RIGHT (PROTON PYRUVATE HSCN) (PYRUVATE HSCN)
PYRUVATEORTHOPHOSPHATE-DIKINASE-RXN phosphate + pyruvate + ATP = diphosphate + phosphoenolpyruvate + AMP + 2 H+ RIGHT (PROTON PPI PHOSPHO-ENOL-PYRUVATE AMP) (PPI PHOSPHO-ENOL-PYRUVATE AMP)
PEPSYNTH-RXN pyruvate + ATP + H2O = phosphate + phosphoenolpyruvate + AMP + 3 H+ RIGHT (PROTON |Pi| PHOSPHO-ENOL-PYRUVATE AMP) (|Pi| PHOSPHO-ENOL-PYRUVATE AMP)
UTPHEXPURIDYLYLTRANS-RXN α-D-galactose 1-phosphate + UTP + H+ = UDP-D-galactose + diphosphate LEFT (PROTON GALACTOSE-1P UTP) (GALACTOSE-1P UTP)
RXNQT-4141 GDP-L-galactose + phosphate = GDP + L-galactose-1-phosphate + H+ RIGHT (PROTON GDP CPDQT-4) (CPDQT-4 GDP)
RXN4FS-3 N-dimethylethanolamine phosphate + CTP + H+ = CDP-N-dimethylethanolamine + diphosphate LEFT (PROTON CPD-5441 CTP) (CPD-5441 CTP)
RXN-7401 β-L-arabinose 1-phosphate + UTP + H+ = UDP-L-arabinose + diphosphate LEFT (PROTON CPD-1825 UTP) (CPD-1825 UTP)
NAG1P-URIDYLTRANS-RXN N-acetyl-glucosamine-1-phosphate + UTP + H+ = UDP-N-acetyl-D-glucosamine + diphosphate LEFT (PROTON N-ACETYL-D-GLUCOSAMINE-1-P UTP) (N-ACETYL-D-GLUCOSAMINE-1-P UTP)
GLUC1PURIDYLTRANS-RXN α-D-glucose 1-phosphate + UTP + H+ = UDP-D-glucose + diphosphate LEFT (PROTON GLC-1-P UTP) (GLC-1-P UTP)
2.7.7.60-RXN 2-C-methyl-D-erythritol-4-phosphate + CTP + H+ = 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + diphosphate LEFT (PROTON 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE CTP) (2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE CTP)
2.7.7.57-RXN N-methylethanolamine phosphate + CTP + H+ = CDP-N-methylethanolamine + diphosphate LEFT (PROTON CPD-406 CTP) (CPD-406 CTP)
2.7.7.44-RXN α-D-glucuronate 1-phosphate + UTP + H+ = UDP-D-glucuronate + diphosphate LEFT (PROTON CPD-510 UTP) (CPD-510 UTP)
2.7.7.34-RXN α-D-glucose 1-phosphate + GTP + H+ = GDP-α-D-glucose + diphosphate LEFT (PROTON GLC-1-P GTP) (GLC-1-P GTP)
2.7.7.15-RXN phosphoryl-choline + CTP + H+ = CDP-choline + diphosphate LEFT (PROTON PHOSPHORYL-CHOLINE CTP) (PHOSPHORYL-CHOLINE CTP)
2.7.7.14-RXN phosphoryl-ethanolamine + CTP + H+ = CDP-ethanolamine + diphosphate LEFT (PROTON PHOSPHORYL-ETHANOLAMINE CTP) (PHOSPHORYL-ETHANOLAMINE CTP)
2.7.7.13-RXN α-D-mannose 1-phosphate + GTP + H+ = GDP-α-D-mannose + diphosphate LEFT (PROTON MANNOSE-1P GTP) (MANNOSE-1P GTP)
THIAMIN-PYROPHOSPHOKINASE-RXN thiamin + ATP = thiamine diphosphate + AMP + 2 H+ RIGHT (PROTON THIAMINE-PYROPHOSPHATE AMP) (THIAMINE-PYROPHOSPHATE AMP)
PRPPSYN-RXN ATP + D-ribose-5-phosphate = 5-phosphoribosyl 1-pyrophosphate + AMP + 2 H+ RIGHT (PROTON PRPP AMP) (PRPP AMP)
H2PTERIDINEPYROPHOSPHOKIN-RXN 6-hydroxymethyl-7,8-dihydropterin + ATP = 6-hydroxymethyl-dihydropterin diphosphate + AMP + 2 H+ RIGHT (PROTON DIHYDROPTERIN-CH2OH-PP AMP) (DIHYDROPTERIN-CH2OH-PP AMP)
GTPPYPHOSKIN-RXN GTP + ATP = guanosine 3'-diphosphate 5'-triphosphate + AMP + 2 H+ RIGHT (PROTON GDP-TP AMP) (GDP-TP AMP)
GDPPYPHOSKIN-RXN ATP + GDP = AMP + ppGpp + 2 H+ RIGHT (PROTON AMP GUANOSINE-5DP-3DP) (AMP GUANOSINE-5DP-3DP)
UMPKI-RXN ATP + uridine-5'-phosphate = ADP + uridine-5'-diphosphate + H+ RIGHT (PROTON ADP UDP) (ADP UDP)
UDPKIN-RXN uridine-5'-diphosphate + ATP = UTP + ADP + H+ RIGHT (PROTON UTP ADP) (UTP ADP)
RXN-7913 ATP + dCMP = ADP + dCDP + H+ RIGHT (PROTON ADP DCDP) (ADP DCDP)
PYRIMSYN3-RXN hydroxymethylpyrimidine phosphate + ATP = 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate + ADP + H+ RIGHT (PROTON AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP ADP) (AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP ADP)
PHOSPHOMEVALONATE-KINASE-RXN mevalonate-5-phosphate + ATP = mevalonate-diphosphate + ADP + H+ RIGHT (PROTON CPD-641 ADP) (CPD-641 ADP)
GUANYL-KIN-RXN guanosine-5'-phosphate + ATP = GDP + ADP + H+ RIGHT (PROTON GDP ADP) (GDP ADP)
GDPKIN-RXN GDP + ATP = GTP + ADP + H+ RIGHT (PROTON GTP ADP) (GTP ADP)
DUDPKIN-RXN dUDP + ATP = dUTP + ADP + H+ RIGHT (PROTON DUTP ADP) (DUTP ADP)
DTMPKI-RXN ATP + dTMP = ADP + dTDP + H+ RIGHT (PROTON ADP TDP) (TDP ADP)
DTDPKIN-RXN dTDP + ATP = dTTP + ADP + H+ RIGHT (PROTON TTP ADP) (TTP ADP)
DGDPKIN-RXN 2'-deoxyguanosine-5'-diphosphate + ATP = dGTP + ADP + H+ RIGHT (PROTON DGTP ADP) (DGTP ADP)
DCDPKIN-RXN dCDP + ATP = dCTP + ADP + H+ RIGHT (PROTON DCTP ADP) (DCTP ADP)
CMPKI-RXN ATP + CMP = ADP + CDP + H+ RIGHT (PROTON ADP CDP) (ADP CDP)
CDPKIN-RXN CDP + ATP = CTP + ADP + H+ RIGHT (PROTON CTP ADP) (CTP ADP)
ADENYL-KIN-RXN AMP + ATP = 2 ADP + H+ RIGHT (PROTON ADP) (ADP)
PHOSGLYPHOS-RXN 3-phospho-D-glycerate + ATP = 1,3-diphosphateglycerate + ADP + H+ RIGHT (PROTON DPG ADP) (DPG ADP)
GLUTKIN-RXN L-glutamate + ATP = L-glutamate-5-phosphate + ADP + H+ RIGHT (PROTON L-GLUTAMATE-5-P ADP) (L-GLUTAMATE-5-P ADP)
CARBAMATE-KINASE-RXN ammonia + CO2 + ATP = carbamoyl-phosphate + ADP + 2 H+ RIGHT (PROTON CARBAMOYL-P ADP) (CARBAMOYL-P ADP)
ASPARTATEKIN-RXN L-aspartate + ATP = L-aspartyl-4-phosphate + ADP + H+ RIGHT (PROTON L-BETA-ASPARTYL-P ADP) (L-BETA-ASPARTYL-P ADP)
ACETYLGLUTKIN-RXN N-acetyl-L-glutamate + ATP = N-acetylglutamyl-phosphate + ADP + H+ RIGHT (PROTON N-ACETYL-GLUTAMYL-P ADP) (N-ACETYL-GLUTAMYL-P ADP)
XYLULOKIN-RXN D-xylulose + ATP = D-xylulose-5-phosphate + ADP + 2 H+ RIGHT (PROTON XYLULOSE-5-PHOSPHATE ADP) (XYLULOSE-5-PHOSPHATE ADP)
URKI-RXN uridine + GTP = uridine-5'-phosphate + GDP + H+ RIGHT (PROTON UMP GDP) (UMP GDP)
THIAZOLSYN3-RXN ATP + 4-methyl-5-(β-hydroxyethyl)thiazole = ADP + 4-methyl-5-(β-hydroxyethyl)thiazole phosphate + 2 H+ RIGHT (PROTON ADP THZ-P) (ADP THZ-P)
TETRAACYLDISACC4KIN-RXN lipid A disaccharide + ATP = lipid IVA + ADP + 2 H+ RIGHT (PROTON LIPID-IV-A ADP) (LIPID-IV-A ADP)
SHIKIMATE-KINASE-RXN shikimate + ATP = shikimate-3-phosphate + ADP + 2 H+ RIGHT (PROTON SHIKIMATE-5P ADP) (SHIKIMATE-5P ADP)
RXN-8443 nicotinate riboside + ATP = nicotinate mononucleotide + ADP + 2 H+ RIGHT (PROTON NICOTINATE_NUCLEOTIDE ADP) (NICOTINATE_NUCLEOTIDE ADP)
RXN-7186 D-myo-inositol (1,2,3,4,6)-pentakisphosphate + ATP = phytate + ADP + 2 H+ RIGHT (PROTON MI-HEXAKISPHOSPHATE ADP) (MI-HEXAKISPHOSPHATE ADP)
RXN-7185 D-myo-inositol (1,3,4,6)-tetrakisphosphate + ATP = D-myo-inositol (1,2,3,4,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-6661 ADP) (CPD-6661 ADP)
RXN-7184 D-myo-inositol (1,3,4,5)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-1107 ADP) (CPD-1107 ADP)
RXN-7182 D-myo-inositol (1,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,2,4,5,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-534 ADP) (CPD-534 ADP)
RXN-7163 D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ATP = phytate + ADP + 2 H+ RIGHT (PROTON MI-HEXAKISPHOSPHATE ADP) (MI-HEXAKISPHOSPHATE ADP)
RXN-7162 D-myo-inositol (1,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-1107 ADP) (CPD-1107 ADP)
RXN-1685 α-D-glucose + ATP = α-D-glucose 6-phosphate + ADP + 2 H+ RIGHT (PROTON ALPHA-GLC-6-P ADP) (ALPHA-GLC-6-P ADP)
RIBOKIN-RXN D-ribose + ATP = D-ribose-5-phosphate + ADP + 2 H+ RIGHT (PROTON RIBOSE-5P ADP) (RIBOSE-5P ADP)
RIBOFLAVINKIN-RXN riboflavin + ATP = ADP + FMN + 2 H+ RIGHT (PROTON FMN ADP) (FMN ADP)
PYRIDOXKIN-RXN ATP + pyridoxal = ADP + pyridoxal 5'-phosphate + 2 H+ RIGHT (PROTON ADP PYRIDOXAL_PHOSPHATE) (ADP PYRIDOXAL_PHOSPHATE)
PYRAMKIN-RXN ATP + pyridoxamine = ADP + pyridoxamine 5'-phosphate + 2 H+ RIGHT (PROTON ADP PYRIDOXAMINE-5P) (ADP PYRIDOXAMINE-5P)
PNKIN-RXN ATP + pyridoxine = ADP + pyridoxine-5'-phosphate + 2 H+ RIGHT (PROTON ADP PYRIDOXINE-5P) (ADP PYRIDOXINE-5P)
PHOSPHORIBULOKINASE-RXN D-ribulose-5-phosphate + ATP = D-ribulose-1,5-bisphosphate + ADP + 2 H+ RIGHT (PROTON D-RIBULOSE-15-P2 ADP) (D-RIBULOSE-15-P2 ADP)
PEPDEPHOS-RXN ATP + pyruvate = ADP + phosphoenolpyruvate + 2 H+ RIGHT (PROTON ADP PHOSPHO-ENOL-PYRUVATE) (ADP PHOSPHO-ENOL-PYRUVATE)
PANTOTHENATE-KIN-RXN (R)-pantothenate + ATP = D-4'-phosphopantothenate + ADP + 2 H+ RIGHT (PROTON 4-P-PANTOTHENATE ADP) (4-P-PANTOTHENATE ADP)
OHMETPYRKIN-RXN ATP + hydroxymethylpyrimidine = ADP + hydroxymethylpyrimidine phosphate + 2 H+ RIGHT (PROTON ADP AMINO-HYDROXYMETHYL-METHYL-PYR-P) (ADP AMINO-HYDROXYMETHYL-METHYL-PYR-P)
NADH-KINASE-RXN ATP + NADH = ADP + NADPH + 2 H+ RIGHT (PROTON NADPH ADP) (NADPH ADP)
NAD-KIN-RXN ATP + NAD+ = ADP + NADP+ + 2 H+ RIGHT (PROTON NADP ADP) (NADP ADP)
MYO-INOSITOL-1-KINASE-RXN myo-inositol + ATP = D-myo-inositol (3)-monophosphate + ADP + 2 H+ RIGHT (PROTON 1-L-MYO-INOSITOL-1-P ADP) (1-L-MYO-INOSITOL-1-P ADP)
MEVALONATE-KINASE-RXN (R)-mevalonate + ATP = mevalonate-5-phosphate + ADP + 2 H+ RIGHT (PROTON CPD-499 ADP) (CPD-499 ADP)
MANNKIN-RXN D-mannose + ATP = D-mannose-6-phosphate + ADP + 2 H+ RIGHT (PROTON MANNOSE-6P ADP) (MANNOSE-6P ADP)
INOSINEKIN-RXN inosine + ATP = inosine-5'-phosphate + ADP + 2 H+ RIGHT (PROTON IMP ADP) (IMP ADP)
HOMOSERKIN-RXN L-homoserine + ATP = O-phospho-L-homoserine + ADP + 2 H+ RIGHT (PROTON O-PHOSPHO-L-HOMOSERINE ADP) (O-PHOSPHO-L-HOMOSERINE ADP)
GUANOSINEKIN-RXN guanosine + ATP = guanosine-5'-phosphate + ADP + 2 H+ RIGHT (PROTON GMP ADP) (GMP ADP)
GLYCEROL-KIN-RXN glycerol + ATP = sn-glycerol-3-phosphate + ADP + 2 H+ RIGHT (PROTON GLYCEROL-3P ADP) (GLYCEROL-3P ADP)
GLY3KIN-RXN D-glycerate + ATP = 3-phospho-D-glycerate + ADP + 2 H+ RIGHT (PROTON G3P ADP) (G3P ADP)
GLUCURONOKINASE-RXN D-glucuronate + ATP = α-D-glucuronate 1-phosphate + ADP + 2 H+ RIGHT (PROTON CPD-510 ADP) (CPD-510 ADP)
GLUCOKIN-RXN β-D-glucose + ATP = β-D-glucose-6-phosphate + ADP + 2 H+ RIGHT (PROTON GLC-6-P ADP) (GLC-6-P ADP)
GKI-RXN ATP + D-glycerate = 2-phospho-D-glycerate + ADP + 2 H+ RIGHT (PROTON 2-PG ADP) (2-PG ADP)
GALACTOKIN-RXN α-D-galactose + ATP = α-D-galactose 1-phosphate + ADP + 2 H+ RIGHT (PROTON GALACTOSE-1P ADP) (GALACTOSE-1P ADP)
LEFT (ALPHA-D-GALACTOSE ATP) (|D-Galactose| ATP)
FRUCTOKINASE-RXN D-fructose + ATP = D-fructose-6-phosphate + ADP + 2 H+ RIGHT (PROTON FRUCTOSE-6P ADP) (FRUCTOSE-6P ADP)
ETHANOLAMINE-KINASE-RXN ethanolamine + ATP = phosphoryl-ethanolamine + ADP + 2 H+ RIGHT (PROTON PHOSPHORYL-ETHANOLAMINE ADP) (PHOSPHORYL-ETHANOLAMINE ADP)
DEPHOSPHOCOAKIN-RXN dephospho-CoA + ATP = ADP + coenzyme A + 2 H+ RIGHT (PROTON CO-A ADP) (CO-A ADP)
CHOLINE-KINASE-RXN choline + ATP = phosphoryl-choline + ADP + 2 H+ RIGHT (PROTON PHOSPHORYL-CHOLINE ADP) (PHOSPHORYL-CHOLINE ADP)
ADENYLYLSULFKIN-RXN adenosine 5'-phosphosulfate + ATP = phosphoadenosine-5'-phosphosulfate + ADP + 2 H+ RIGHT (PROTON PAPS ADP) (PAPS ADP)
ADENOSINE-KINASE-RXN adenosine + ATP = AMP + ADP + 2 H+ RIGHT (PROTON AMP ADP) (AMP ADP)
6PFRUCTPHOS-RXN ATP + D-fructose-6-phosphate = ADP + fructose-1,6-bisphosphate + 2 H+ RIGHT (PROTON ADP FRUCTOSE-16-DIPHOSPHATE) (ADP FRUCTOSE-16-DIPHOSPHATE)
5-METHYLTHIORIBOSE-KINASE-RXN ATP + S-methyl-5-thio-D-ribose = ADP + 5-methylthioribose-1-phosphate + 2 H+ RIGHT (PROTON ADP CPD-444) (CPD-444 ADP)
2.7.1.90-RXN D-fructose-6-phosphate + diphosphate = phosphate + fructose-1,6-bisphosphate + H+ RIGHT (PROTON |Pi| FRUCTOSE-16-DIPHOSPHATE) (|Pi| FRUCTOSE-16-DIPHOSPHATE)
2.7.1.151-RXN D-myo-inositol (1,4,5)-trisphosphate + ATP = D-myo-inositol (1,4,5,6)-tetrakisphosphate + ADP + 2 H+ RIGHT (PROTON INOSITOL-1456-TETRAKISPHOSPHATE ADP) (INOSITOL-1456-TETRAKISPHOSPHATE ADP)
2.7.1.148-RXN 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + ATP = 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + ADP + 2 H+ RIGHT (PROTON 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET ADP) (2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET ADP)
2.7.1.140-RXN D-myo-inositol (1,3,4,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-1107 ADP) (CPD-1107 ADP)
2.7.1.139-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,5)-tetrakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-506 ADP) (CPD-506 ADP)
2.7.1.134-RXN D-myo-inositol (3,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-1107 ADP) (CPD-1107 ADP)
2.7.1.133-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,6)-tetrakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-505 ADP) (CPD-505 ADP)
PDXJ-RXN 1-deoxy-D-xylulose 5-phosphate + 1-amino-propan-2-one-3-phosphate = pyridoxine-5'-phosphate + phosphate + 2 H2O + H+ RIGHT (PROTON PYRIDOXINE-5P |Pi| WATER) (PYRIDOXINE-5P |Pi| WATER)
RXN-9175 MCPP + L-alanine = hypoglycin A + pyruvate RIGHT (CPD-9699 PYRUVATE) (CPD-9699)
LEFT (CPD-9739 L-ALPHA-ALANINE) (CPD-9739)
RXN-7737 tetrahydrodipicolinate + L-glutamate + H2O + H+ = L,L-diaminopimelate + 2-oxoglutarate LEFT (PROTON DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE GLT WATER) (DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE GLT WATER)
THI-P-SYN-RXN 4-methyl-5-(β-hydroxyethyl)thiazole phosphate + 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate + H+ = thiamine-phosphate + diphosphate LEFT (PROTON THZ-P AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP) (THZ-P AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP)
SPERMINE-SYNTHASE-RXN spermidine + S-adenosyl-L-methioninamine = spermine + S-methyl-5'-thioadenosine + H+ RIGHT (PROTON SPERMINE 5-METHYLTHIOADENOSINE) (SPERMINE 5-METHYLTHIOADENOSINE)
SPERMIDINESYN-RXN putrescine + S-adenosyl-L-methioninamine = spermidine + S-methyl-5'-thioadenosine + H+ RIGHT (PROTON SPERMIDINE 5-METHYLTHIOADENOSINE) (SPERMIDINE 5-METHYLTHIOADENOSINE)
S-ADENMETSYN-RXN ATP + L-methionine + H2O = phosphate + diphosphate + S-adenosyl-L-methionine + H+ RIGHT (PROTON |Pi| PPI S-ADENOSYLMETHIONINE) (|Pi| PPI S-ADENOSYLMETHIONINE)
RXN1F-66 chlorophyllide a + phytyl diphosphate + H+ = chlorophyll a + diphosphate LEFT (PROTON CHLOROPHYLLIDE-A PHYTYL-PYROPHOSPHATE) (CHLOROPHYLLIDE-A PHYTYL-PYROPHOSPHATE)
RXN-7812 phlorisobutyrophenone + dimethylallyl diphosphate = 4-prenylphlorisobutyrophenone + diphosphate + H+ RIGHT (PROTON 4-PRENYLPHLORISOBUTYROPHENONE PPI) (4-PRENYLPHLORISOBUTYROPHENONE PPI)
RXN-7811 phlorisovalerophenone + dimethylallyl diphosphate = 4-prenylphlorisovalerophenone + diphosphate + H+ RIGHT (PROTON CPD-7109 PPI) (CPD-7109 PPI)
RXN-7663 chlorophyllide a + all-trans-geranyl-geranyl diphosphate + H+ = geranylgeranyl-chlorophyll a + diphosphate LEFT (PROTON CHLOROPHYLLIDE-A GERANYLGERANYL-PP) (CHLOROPHYLLIDE-A GERANYLGERANYL-PP)
RIBOFLAVIN-SYN-RXN 2 6,7-dimethyl-8-(1-D-ribityl)lumazine + H+ = 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione + riboflavin LEFT (PROTON DIMETHYL-D-RIBITYL-LUMAZINE) (DIMETHYL-D-RIBITYL-LUMAZINE)
OHMETHYLBILANESYN-RXN 4 porphobilinogen + H2O = 4 ammonia + hydroxymethylbilane + 4 H+ RIGHT (PROTON AMMONIA HYDROXYMETHYLBILANE) (AMMONIA HYDROXYMETHYLBILANE)
HEMEOSYN-RXN protoheme IX + all-trans-farnesyl diphosphate + H2O + 2 H+ = heme o + diphosphate LEFT (PROTON PROTOHEME FARNESYL-PP WATER) (PROTOHEME FARNESYL-PP WATER)
H2PTEROATESYNTH-RXN p-aminobenzoate + 6-hydroxymethyl-dihydropterin diphosphate + H+ = diphosphate + 7,8-dihydropteroate LEFT (PROTON P-AMINO-BENZOATE DIHYDROPTERIN-CH2OH-PP) (P-AMINO-BENZOATE DIHYDROPTERIN-CH2OH-PP)
ACSERLY-RXN O-acetyl-L-serine + hydrogen sulfide = L-cysteine + acetate + H+ RIGHT (PROTON CYS ACET) (CYS ACET)
2.5.1.43-RXN 3 S-adenosyl-L-methionine = nicotianamine + 3 S-methyl-5'-thioadenosine + 3 H+ RIGHT (PROTON CPD-463 5-METHYLTHIOADENOSINE) (CPD-463 5-METHYLTHIOADENOSINE)
RXN-8442 nicotinate + D-ribulose-1-phosphate + H+ = nicotinate riboside + phosphate LEFT (PROTON NIACINE D-RIBULOSE-1-P) (NIACINE D-RIBULOSE-1-P)
QUINOPRIBOTRANS-RXN 5-phosphoribosyl 1-pyrophosphate + quinolinate + 2 H+ = CO2 + diphosphate + nicotinate mononucleotide LEFT (PROTON PRPP QUINOLINATE) (PRPP QUINOLINATE)
NICOTINATEPRIBOSYLTRANS-RXN nicotinate mononucleotide + diphosphate = nicotinate + 5-phosphoribosyl 1-pyrophosphate + H+ RIGHT (PROTON NIACINE PRPP) (NIACINE PRPP)
GLUTAMIDOTRANS-RXN phosphoribulosylformimino-AICAR-P + L-glutamine = L-glutamate + D-erythro-imidazole-glycerol-phosphate + aminoimidazole carboxamide ribonucleotide + 2 H+ RIGHT (PROTON GLT D-ERYTHRO-IMIDAZOLE-GLYCEROL-P AICAR) (D-ERYTHRO-IMIDAZOLE-GLYCEROL-P AICAR GLT)
TREHALOSE6PSYN-RXN UDP-D-glucose + α-D-glucose 6-phosphate = uridine-5'-diphosphate + trehalose 6-phosphate + H+ RIGHT (PROTON UDP TREHALOSE-6P) (UDP TREHALOSE-6P)
SUCROSE-PHOSPHATE-SYNTHASE-RXN D-fructose-6-phosphate + UDP-D-glucose = sucrose-6-phosphate + uridine-5'-diphosphate + H+ RIGHT (PROTON SUCROSE-6P UDP) (SUCROSE-6P UDP)
RXNQT-4328 9-methylthiononylhydroximate + UDP-D-glucose = 8-methylthiooctyldesulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPDQT-419 UDP) (CPDQT-419 UDP)
RXNQT-4327 8-methylthiooctylhydroximate + UDP-D-glucose = 7-methylthioheptyldesulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPDQT-418 UDP) (CPDQT-418 UDP)
RXNQT-4326 7-methylthioheptylhydroximate + UDP-D-glucose = 6-methylthiohexyldesulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPDQT-417 UDP) (CPDQT-417 UDP)
RXNQT-4325 6-methylthiohexylhydroximate + UDP-D-glucose = 5-methylthiopentyldesulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPDQT-285 UDP) (CPDQT-285 UDP)
RXNQT-4324 5-methylthiopentylhydroximate + UDP-D-glucose = 4-methylthiobutyldesulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPDQT-416 UDP) (CPDQT-416 UDP)
RXN1F-461 kaempferol + UDP-D-glucose = kaempferol-3-glucoside + uridine-5'-diphosphate + H+ RIGHT (CPD1F-453 UDP PROTON) (UDP CPD1F-453)
RXN-95 dihydroconiferyl alcohol + UDP-D-glucose = dihydroconiferyl alcohol glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-82 UDP) (CPD-82 UDP)
RXN-92 sinapaldehyde + UDP-D-glucose = sinapaldehyde glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-79 UDP) (CPD-79 UDP)
RXN-91 coniferaldehyde + UDP-D-glucose = coniferaldehyde glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-81 UDP) (CPD-81 UDP)
RXN-90 sinapyl-alcohol + UDP-D-glucose = syringin + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-63 UDP) (CPD-63 UDP)
RXN-8263 kaempferol + UDP-D-glucose = kaempferol 7-O-glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-8007 UDP) (CPD-8007 UDP)
RXN-7832 pelargonidin-3-O-rutinoside + UDP-D-glucose = pelargonidin-3-O-rutinoside-5-O-β-D-glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-7148 UDP) (CPD-7148 UDP)
RXN-7830 pelargonidin-3-O-β-D-glucoside + UDP-L-rhamnose = pelargonidin-3-O-rutinoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-7144 UDP) (CPD-7144 UDP)
RXN-7828 pelargonidin-3-O-β-D-glucoside + UDP-D-glucose = pelargonidin-3,5-diglucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-7137 UDP) (CPD-7137 UDP)
RXN-5462 mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ RIGHT (PROTON CPD-5161 GDP) (CPD-5161 GDP)
RXN-4737 dihydrozeatin-9-N-glucoside + UDP-D-glucose = dihydrozeatin-9-N-glucoside-O-glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-4621 UDP) (CPD-4621 UDP)
RXN-4735 cis-zeatin + UDP-D-glucose = cis-zeatin-O-glucoside + uridine-5'-diphosphate + H+ RIGHT (CPD-4620 PROTON UDP) (CPD-4620 UDP)
RXN-4726 dihydrozeatin + UDP-D-glucose = dihydrozeatin-O-glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-4617 UDP) (CPD-4617 UDP)
RXN-4723 trans-zeatin + UDP-D-glucose = trans-zeatin-O-glucoside + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-4614 UDP) (CPD-4614 UDP)
RXN-2208 4-methylthiobutylhydroximate + UDP-D-glucose = 3-methylthiopropyl-desulfoglucosinolate + uridine-5'-diphosphate + H+ RIGHT (PROTON 3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE UDP) (3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE UDP)
PELUDP-RXN UDP-D-glucose + pelargonidin = uridine-5'-diphosphate + pelargonidin-3-O-β-D-glucoside + H+ RIGHT (PROTON UDP PELARGONIDIN-3-GLUCOSIDE-CMPD) (UDP PELARGONIDIN-3-GLUCOSIDE-CMPD)
LIPIDADISACCHARIDESYNTH-RXN 2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate + UDP-2,3-bis(3-hydroxymyristoyl)glucosamine = lipid A disaccharide + uridine-5'-diphosphate + H+ RIGHT (PROTON BISOHMYR-GLC UDP) (BISOHMYR-GLC UDP)
2.4.1.142-RXN (N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ RIGHT (PROTON ALPHA-D-MANNOSYLCHITOBIO GDP) (ALPHA-D-MANNOSYLCHITOBIO GDP)
2.4.1.141-RXN N-acetylglucosaminyl-diphosphodolichol + UDP-N-acetyl-D-glucosamine = (N-acetylglucosaminyl)2-diphosphodolichol + uridine-5'-diphosphate + H+ RIGHT (PROTON NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO UDP) (NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO UDP)
2.4.1.123-RXN myo-inositol + UDP-D-galactose = galactinol + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-458 UDP) (CPD-458 UDP)
2.4.1.114-RXN 2-coumarate + UDP-D-glucose = trans-β-D-Glucosyl-2-hydroxycinnamate + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-459 UDP) (CPD-459 UDP)
2.4.1.111-RXN coniferyl alcohol + UDP-D-glucose = coniferin + uridine-5'-diphosphate + H+ RIGHT (PROTON CPD-1777 UDP) (CPD-1777 UDP)
MALSYN-RXN acetyl-CoA + glyoxylate + H2O = (S)-malate + coenzyme A + H+ RIGHT (PROTON MAL CO-A) (MAL CO-A)
HYDROXYMETHYLGLUTARYL-COA-SYNTHASE-RXN acetoacetyl-CoA + acetyl-CoA + H2O = (S)-3-hydroxy-3-methylglutaryl-CoA + coenzyme A + H+ RIGHT (PROTON CO-A 3-HYDROXY-3-METHYL-GLUTARYL-COA) (CO-A 3-HYDROXY-3-METHYL-GLUTARYL-COA)
CITSYN-RXN oxaloacetate + acetyl-CoA + H2O = citrate + coenzyme A + H+ RIGHT (PROTON CIT CO-A) (CIT CO-A)
ATP-CITRATE-PRO-S--LYASE-RXN oxaloacetate + acetyl-CoA + phosphate + ADP + H+ = citrate + ATP + coenzyme A LEFT (PROTON OXALACETIC_ACID ACETYL-COA |Pi| ADP) (OXALACETIC_ACID ACETYL-COA |Pi| ADP)
2-ISOPROPYLMALATESYN-RXN 2-oxoisovalerate + acetyl-CoA + H2O = (2S)-2-isopropylmalate + coenzyme A + H+ RIGHT (PROTON 3-CARBOXY-3-HYDROXY-ISOCAPROATE CO-A) (3-CARBOXY-3-HYDROXY-ISOCAPROATE CO-A)
GAMMA-GLUTAMYLCYCLOTRANSFERASE-RXN a 5-L-glutamyl-L-amino acid = an L-2-amino-acid + 5-oxoproline + H+ RIGHT (L-2-AMINO-ACID PROTON 5-OXOPROLINE) (L-2-AMINO-ACID 5-OXOPROLINE)
TYRAMINE-N-FERULOYLTRANSFERASE-RXN feruloyl-CoA + tyramine = N-feruloyltyramine + coenzyme A + H+ RIGHT (PROTON CPD-440 CO-A) (CPD-440 CO-A)
SERINE-C-PALMITOYLTRANSFERASE-RXN L-serine + palmitoyl-CoA + H+ = CO2 + 3-dehydrosphinganine + coenzyme A LEFT (PROTON SER PALMITYL-COA) (SER PALMITYL-COA)
RXN-8715 4-coumaroyl-CoA + tyramine = p-coumaroyltyramine + coenzyme A + H+ RIGHT (PROTON CPD-8943 CO-A) (CPD-8943 CO-A)
RXN-8714 tyramine + sinapoyl-CoA = sinapoyltyramine + coenzyme A + H+ RIGHT (PROTON CPD-8942 CO-A) (CPD-8942 CO-A)
RXN-8713 tyramine + (E)-cinnamoyl-CoA = cinnamoyltyramine + coenzyme A + H+ RIGHT (PROTON CPD-8941 CO-A) (CPD-8941 CO-A)
RXN-7834 pelargonidin-3-O-β-D-glucoside + malonyl-CoA + H+ = pelargonidin-3-O-(6-O-malonyl-β-D-glucoside) + coenzyme A LEFT (PROTON PELARGONIDIN-3-GLUCOSIDE-CMPD MALONYL-COA) (PELARGONIDIN-3-GLUCOSIDE-CMPD MALONYL-COA)
RXN-7805 3 malonyl-CoA + isobutyryl-CoA + 3 H+ = phlorisobutyrophenone + 3 CO2 + 4 coenzyme A LEFT (PROTON MALONYL-COA ISOBUTYRYL-COA) (MALONYL-COA ISOBUTYRYL-COA)
RXN-3142 4-coumaroyl-CoA + 3 malonyl-CoA + NADPH + 4 H+ = isoliquiritigenin + 3 CO2 + 4 coenzyme A + NADP+ + H2O LEFT (PROTON P-COUMAROYL-COA MALONYL-COA NADPH) (P-COUMAROYL-COA MALONYL-COA NADPH)
NARINGENIN-CHALCONE-SYNTHASE-RXN 4-coumaroyl-CoA + 3 malonyl-CoA + 3 H+ = naringenin chalcone + 3 CO2 + 4 coenzyme A LEFT (PROTON P-COUMAROYL-COA MALONYL-COA) (P-COUMAROYL-COA MALONYL-COA)
N-ACETYLTRANSFER-RXN L-glutamate + acetyl-CoA = N-acetyl-L-glutamate + coenzyme A + H+ RIGHT (PROTON ACETYL-GLU CO-A) (ACETYL-GLU CO-A)
KETOACYLCOATHIOL-RXN a 2,3,4-saturated fatty acyl CoA + acetyl-CoA = 3-oxoacyl-CoA + coenzyme A LEFT (|Saturated-Fatty-Acyl-CoA| ACETYL-COA) (ACYL-COA ACETYL-COA)
GLUCOSAMINEPNACETYLTRANS-RXN D-glucosamine-6-phosphate + acetyl-CoA = N-acetyl-D-glucosamine-6-phosphate + coenzyme A + H+ RIGHT (PROTON N-ACETYL-D-GLUCOSAMINE-6-P CO-A) (N-ACETYL-D-GLUCOSAMINE-6-P CO-A)
7KAPSYN-RXN pimeloyl-CoA + L-alanine + H+ = CO2 + 7-keto-8-aminopelargonate + coenzyme A LEFT (PROTON CPD-558 L-ALPHA-ALANINE) (L-ALPHA-ALANINE CPD-558)
3-OXOACYL-ACP-SYNTH-RXN a 2,3,4-saturated fatty acyl-[acp] + a malonyl-[acp] = a β-ketoacyl-[acp] + CO2 + a holo-[acp] LEFT (|Saturated-Fatty-Acyl-ACPs| MALONYL-ACP) (|Saturated-Fatty-Acyl-ACPs| ACYL-ACP MALONYL-ACP)
2.3.1.156-RXN isovaleryl-CoA + 3 malonyl-CoA + 3 H+ = phlorisovalerophenone + 3 CO2 + 4 coenzyme A LEFT (ISOVALERYL-COA MALONYL-COA PROTON) (MALONYL-COA ISOVALERYL-COA)
RXN-9171 2-oxohexa-4,5-cyclopropyl-5-enoate + acetyl-CoA + H2O = 3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate + coenzyme A + H+ RIGHT (PROTON CPD-9736 CO-A) (CPD-9736 CO-A)
LEFT (CPD-9735 ACETYL-COA WATER) (CPD-9735 ACETYL-COA)
DXS-RXN pyruvate + D-glyceraldehyde-3-phosphate + H+ = 1-deoxy-D-xylulose 5-phosphate + CO2 LEFT (PROTON PYRUVATE GAP) (PYRUVATE GAP)
ACETOOHBUTSYN-RXN pyruvate + 2-oxobutanoate + H+ = 2-aceto-2-hydroxy-butyrate + CO2 LEFT (PROTON PYRUVATE 2-OXOBUTANOATE) (PYRUVATE 2-OXOBUTANOATE)
ACETOLACTSYN-RXN 2 pyruvate + H+ = 2-acetolactate + CO2 LEFT (PROTON PYRUVATE) (PYRUVATE)
2.5.1.64-RXN isochorismate + 2-oxoglutarate + 2 H+ = 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate + CO2 LEFT (PROTON ISOCHORISMATE 2-KETOGLUTARATE) (2-KETOGLUTARATE ISOCHORISMATE)
1TRANSKETO-RXN D-sedoheptulose-7-phosphate + D-glyceraldehyde-3-phosphate = D-ribose-5-phosphate + D-xylulose-5-phosphate RIGHT (RIBOSE-5P XYLULOSE-5-PHOSPHATE) (D-SEDOHEPTULOSE-7-P GAP)
LEFT (D-SEDOHEPTULOSE-7-P GAP) (RIBOSE-5P XYLULOSE-5-PHOSPHATE)
ORNCARBAMTRANSFER-RXN L-ornithine + carbamoyl-phosphate = L-citrulline + phosphate + H+ RIGHT (PROTON L-CITRULLINE |Pi|) (L-CITRULLINE |Pi|)
ASPCARBTRANS-RXN L-aspartate + carbamoyl-phosphate = N-carbamoyl-L-aspartate + phosphate + H+ RIGHT (PROTON CARBAMYUL-L-ASPARTATE |Pi|) (CARBAMYUL-L-ASPARTATE |Pi|)
GART-RXN 5-phospho-ribosyl-glycineamide + 10-formyl-tetrahydrofolate = 5'-phosphoribosyl-N-formylglycineamide + tetrahydrofolate + H+ RIGHT (PROTON THF 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE) (THF 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE)
UROPORIIIMETHYLTRANSA-RXN S-adenosyl-L-methionine + uroporphyrinogen-III = S-adenosyl-L-homocysteine + precorrin-1 + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS CPD-9038) (ADENOSYL-HOMO-CYS CPD-9038)
TOCOPHEROL-O-METHYLTRANSFERASE-RXN S-adenosyl-L-methionine + γ-tocopherol = S-adenosyl-L-homocysteine + α-tocopherol + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS ALPHA-TOCOPHEROL) (ADENOSYL-HOMO-CYS ALPHA-TOCOPHEROL)
RXN-8452 laricitrin + S-adenosyl-L-methionine = syringetin + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON SYRINGETIN ADENOSYL-HOMO-CYS) (SYRINGETIN ADENOSYL-HOMO-CYS)
RXN-8451 myricetin + S-adenosyl-L-methionine = laricitrin + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-8605 ADENOSYL-HOMO-CYS) (CPD-8605 ADENOSYL-HOMO-CYS)
RXN-7605 S-adenosyl-L-methionine + a demethylated methyl acceptor = S-adenosyl-L-homocysteine + a methylated methyl acceptor LEFT (S-ADENOSYLMETHIONINE |Demethylated-methyl-acceptors|) (|Demethylated-methyl-acceptors| S-ADENOSYLMETHIONINE |Methyl-acceptors|)
RXN-7421 oleate + S-adenosyl-L-methionine = dihydrosterculate + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON DIHYDROSTERCULIC-ACID ADENOSYL-HOMO-CYS) (DIHYDROSTERCULIC-ACID ADENOSYL-HOMO-CYS)
RXN-6464 N,N-dimethyl-β-alanine + S-adenosyl-L-methionine = β-alanine betaine + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-6181 ADENOSYL-HOMO-CYS) (CPD-6181 ADENOSYL-HOMO-CYS)
RXN-6462 N-methyl-β-alanine + S-adenosyl-L-methionine = N,N-dimethyl-β-alanine + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-6142 ADENOSYL-HOMO-CYS) (CPD-6142 ADENOSYL-HOMO-CYS)
RXN-6461 β-alanine + S-adenosyl-L-methionine = N-methyl-β-alanine + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-6141 ADENOSYL-HOMO-CYS) (CPD-6141 ADENOSYL-HOMO-CYS)
RXN-5643 N-dimethylethanolamine phosphate + S-adenosyl-L-methionine = phosphoryl-choline + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON PHOSPHORYL-CHOLINE ADENOSYL-HOMO-CYS) (PHOSPHORYL-CHOLINE ADENOSYL-HOMO-CYS)
RXN-5642 N-methylethanolamine phosphate + S-adenosyl-L-methionine = N-dimethylethanolamine phosphate + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-5441 ADENOSYL-HOMO-CYS) (CPD-5441 ADENOSYL-HOMO-CYS)
RXN-4208 24-ethylidenelophenol + a demethylated methyl acceptor = avenasterol + a methylated methyl acceptor LEFT (CPD-4124 |Demethylated-methyl-acceptors|) (|Demethylated-methyl-acceptors| CPD-4124 |Methyl-acceptors|)
RXN-4181 24-methylenelophenol + a demethylated methyl acceptor = episterol + a methylated methyl acceptor LEFT (CPD-4101 |Demethylated-methyl-acceptors|) (|Demethylated-methyl-acceptors| CPD-4101 |Methyl-acceptors|)
RXN-4101 24-methylenecycloartenol + a demethylated methyl acceptor = cycloeucalenol + a methylated methyl acceptor LEFT (CPD-696 |Demethylated-methyl-acceptors|) (|Demethylated-methyl-acceptors| CPD-696 |Methyl-acceptors|)
RXN-4021 S-adenosyl-L-methionine + cycloartenol = S-adenosyl-L-homocysteine + 24-methylenecycloartenol + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS CPD-696) (CPD-696 ADENOSYL-HOMO-CYS)
RXN-3422 5-hydroxyferulate + S-adenosyl-L-methionine = sinapate + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON SINAPATE ADENOSYL-HOMO-CYS) (SINAPATE ADENOSYL-HOMO-CYS)
RXN-2562 S-adenosyl-L-methionine + δ-tocopherol = S-adenosyl-L-homocysteine + β-tocopherol + H+ RIGHT (PROTON BETA-TOCOPHEROL ADENOSYL-HOMO-CYS) (BETA-TOCOPHEROL ADENOSYL-HOMO-CYS)
RXN-2542 S-adenosyl-L-methionine + 2-methyl-6-phytyl-1,4-benzoquinone = S-adenosyl-L-homocysteine + 2,3-dimethyl-6-phytyl-1,4-benzoquinone + H+ RIGHT (PROTON DMPBQ ADENOSYL-HOMO-CYS) (DMPBQ ADENOSYL-HOMO-CYS)
RXN-1143 5-hydroxy-coniferaldehyde + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + sinapaldehyde + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS SINAPALDEHYDE) (ADENOSYL-HOMO-CYS SINAPALDEHYDE)
RXN-1104 trans-caffeate + S-adenosyl-L-methionine = ferulate + S-adenosyl-L-homocysteine + 3 H+ RIGHT (PROTON FERULIC-ACID ADENOSYL-HOMO-CYS) (FERULIC-ACID ADENOSYL-HOMO-CYS)
LEFT (CPD-676 S-ADENOSYLMETHIONINE) (CAFFEATE S-ADENOSYLMETHIONINE)
MMUM-RXN S-methyl-L-methionine + L-homocysteine = 2 L-methionine + H+ RIGHT (PROTON MET) (MET)
HOMOCYSTEINE-S-METHYLTRANSFERASE-RXN L-homocysteine + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + L-methionine + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS MET) (ADENOSYL-HOMO-CYS MET)
CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN caffeoyl-CoA + S-adenosyl-L-methionine = feruloyl-CoA + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON FERULOYL-COA ADENOSYL-HOMO-CYS) (FERULOYL-COA ADENOSYL-HOMO-CYS)
2.1.1.83-RXN 3,7-di-O-methylquercetin + S-adenosyl-L-methionine = 3,7,4'-tri-O-methylquercetin + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-10510 ADENOSYL-HOMO-CYS) (CPD-10510 ADENOSYL-HOMO-CYS)
2.1.1.71-RXN a phosphatidyl-N-methylethanolamine + S-adenosyl-L-methionine = a phosphatidyl-N-dimethylethanolamine + S-adenosyl-L-homocysteine + H+ RIGHT (CPD-160 PROTON ADENOSYL-HOMO-CYS) (CPD-160 ADENOSYL-HOMO-CYS)
2.1.1.69-RXN bergaptol + S-adenosyl-L-methionine = bergapten + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON 5-METHOXYFURANOCOUMARIN ADENOSYL-HOMO-CYS) (5-METHOXYFURANOCOUMARIN ADENOSYL-HOMO-CYS)
2.1.1.19-RXN trimethyl sulfonium + tetrahydrofolate = dimethylsulfide + 5-methyl-tetrahydrofolate + H+ RIGHT (PROTON CPD-7670 5-METHYL-THF) (CPD-7670 5-METHYL-THF)
2.1.1.143-RXN 24-methylenelophenol + S-adenosyl-L-methionine = 24-ethylidenelophenol + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-4124 ADENOSYL-HOMO-CYS) (CPD-4124 ADENOSYL-HOMO-CYS)
2.1.1.140-RXN (S)-coclaurine + S-adenosyl-L-methionine = S-N-methylcoclaurine + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON S-N-METHYLCOCLAURINE ADENOSYL-HOMO-CYS) (S-N-METHYLCOCLAURINE ADENOSYL-HOMO-CYS)
2.1.1.103-RXN phosphoryl-ethanolamine + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + N-methylethanolamine phosphate + H+ RIGHT (PROTON ADENOSYL-HOMO-CYS CPD-406) (ADENOSYL-HOMO-CYS CPD-406)
SULFITE-REDUCTASE-FERREDOXIN-RXN hydrogen sulfide + 3 an oxidized ferredoxin + 3 H2O = sulfite + 3 a reduced ferredoxin RIGHT (SO3 |Reduced-ferredoxins|) (SO3 |Reduced-ferredoxins| PROTON)
LEFT Annot. on value Oxidized-ferredoxins, COEFFICIENT: (3); Annot. on value Oxidized-ferredoxins, COEFFICIENT: (6);
1.8.5.1-RXN L-dehydro-ascorbate + 2 glutathione = glutathione disulfide + L-ascorbate + H+ RIGHT (PROTON OXIDIZED-GLUTATHIONE ASCORBATE) (OXIDIZED-GLUTATHIONE ASCORBATE)
1.8.4.9-RXN sulfite + AMP + glutathione disulfide + 2 H+ = adenosine 5'-phosphosulfate + 2 glutathione LEFT (PROTON SO3 AMP OXIDIZED-GLUTATHIONE) (AMP OXIDIZED-GLUTATHIONE SO3)
NITRATE-REDUCTASE-NADH-RXN nitrite + NAD+ + H2O = nitrate + NADH + H+ RIGHT (PROTON NITRATE NADH) (NITRATE NADH)
RXN-3522 2 monodehydroascorbate + NADPH = 2 L-ascorbate + NADP+ + 3 H+ RIGHT (PROTON ASCORBATE NADP) (ASCORBATE NADP)
RXN-4681 trans-zeatin riboside + FAD + H2O + H+ = adenosine + 3-methyl-4-trans-hydroxy-2-butenal + FADH2 LEFT (PROTON CPD-4208 WATER FAD) (CPD-4208 WATER FAD)
RXN-4662 cis-zeatin + FAD + H2O + H+ = 3-methyl-4-cis-hydroxy-2-butenal + adenine + FADH2 LEFT (PROTON CPD-4441 WATER FAD) (CPD-4441 WATER FAD)
RXN-4661 trans-zeatin + FAD + H2O + H+ = adenine + 3-methyl-4-trans-hydroxy-2-butenal + FADH2 LEFT (PROTON CPD-4210 WATER FAD) (CPD-4210 WATER FAD)
RXN-4641 isopentenyl adenosine + FAD + H2O + H+ = adenosine + 3-methyl-2-butenal + FADH2 LEFT (PROTON CPD-4207 WATER FAD) (CPD-4207 WATER FAD)
RXN-4621 isopentenyladenine + FAD + H2O + H+ = 3-methyl-2-butenal + adenine + FADH2 LEFT (CPD-4209 PROTON FAD WATER) (CPD-4209 FAD WATER)
PYRROLINECARBREDUCT-RXN L-proline + NAD(P)+ = (S)-1-pyrroline-5-carboxylate + NAD(P)H + 2 H+ RIGHT Annot. on value PROTON, COEFFICIENT: (2); Annot. on value PROTON, COEFFICIENT: NIL;
PYRROLINECARBDEHYDROG-RXN (S)-1-pyrroline-5-carboxylate + NAD+ + 2 H2O = L-glutamate + NADH + H+ RIGHT (PROTON GLT NADH) (GLT NADH)
DIHYDROFOLATEREDUCT-RXN NADP+ + tetrahydrofolate = NADPH + 7,8-dihydrofolate + H+ RIGHT (PROTON NADPH DIHYDROFOLATE) (NADPH DIHYDROFOLATE)
1.5.1.9-RXN saccharopine + NAD+ + H2O = L-glutamate + 2-aminoadipate-6-semialdehyde + NADH + 5 H+ RIGHT (PROTON GLT NADH ALLYSINE) (NADH ALLYSINE GLT)
1.5.1.8-RXN saccharopine + NADP+ + H2O = 2-oxoglutarate + L-lysine + NADPH + 5 H+ RIGHT (PROTON NADPH 2-KETOGLUTARATE LYS) (NADPH 2-KETOGLUTARATE LYS)
RXN-8244 N-methylputrescine + H2O + O2 = N-methylaminobutanal + ammonia + hydrogen peroxide + H+ RIGHT (PROTON CPD-7993 AMMONIA HYDROGEN-PEROXIDE) (CPD-7993 AMMONIA HYDROGEN-PEROXIDE)
RXN-6381 1,3-diaminopropane + H2O + O2 = 3-aminopropanal + ammonia + hydrogen peroxide + H+ RIGHT (PROTON CPD-6082 AMMONIA HYDROGEN-PEROXIDE) (CPD-6082 AMMONIA HYDROGEN-PEROXIDE)
RXN-1401 tryptamine + H2O + O2 = ammonia + indole acetaldehyde + hydrogen peroxide + H+ RIGHT (PROTON AMMONIA INDOLE_ACETALDEHYDE HYDROGEN-PEROXIDE) (AMMONIA INDOLE_ACETALDEHYDE HYDROGEN-PEROXIDE)
PMPOXI-RXN pyridoxamine 5'-phosphate + O2 + H2O = ammonia + hydrogen peroxide + pyridoxal 5'-phosphate + H+ RIGHT (PROTON AMMONIA HYDROGEN-PEROXIDE PYRIDOXAL_PHOSPHATE) (AMMONIA HYDROGEN-PEROXIDE PYRIDOXAL_PHOSPHATE)
L-ASPARTATE-OXID-RXN L-aspartate + O2 = α-iminosuccinate + hydrogen peroxide + H+ RIGHT (PROTON IMINOASPARTATE HYDROGEN-PEROXIDE) (HYDROGEN-PEROXIDE IMINOASPARTATE)
AMINEPHEN-RXN phenylethylamine + O2 + H2O = phenylacetaldehyde + ammonia + hydrogen peroxide + H+ RIGHT (PROTON PHENYLACETALDEHYDE AMMONIA HYDROGEN-PEROXIDE) (PHENYLACETALDEHYDE AMMONIA HYDROGEN-PEROXIDE)
GLUTAMATE-SYNTHASE-NADH-RXN 2 L-glutamate + NAD+ = 2-oxoglutarate + L-glutamine + NADH + H+ RIGHT (PROTON NADH 2-KETOGLUTARATE GLN) (NADH 2-KETOGLUTARATE GLN)
RXN-711 campest-4-en-3-one + NADPH + H+ = (5α)-campestan-3-one + NADP+ LEFT (PROTON CPD-698 NADPH) (CPD-698 NADPH)
RXN-4229 (22α)-hydroxy-campest-4-en-3-one + NADPH + H+ = (22α)-hydroxy-5α-campestan-3-one + NADP+ LEFT (PROTON CPD-3945 NADPH) (CPD-3945 NADPH)
PROPCOASYN-RXN acrylyl-CoA + FADH2 = propionyl-CoA + FAD + H+ RIGHT (PROTON FAD PROPIONYL-COA) (FAD PROPIONYL-COA)
MEPROPCOA-FAD-RXN isobutyryl-CoA + FAD + H+ = methylacrylyl-CoA + FADH2 LEFT (PROTON ISOBUTYRYL-COA FAD) (ISOBUTYRYL-COA FAD)
ISOVALERYL-COA-FAD-RXN isovaleryl-CoA + FAD + H+ = 3-methylcrotonyl-CoA + FADH2 LEFT (PROTON ISOVALERYL-COA FAD) (ISOVALERYL-COA FAD)
2-MEBUCOA-FAD-RXN S-2-methyl-butyryl-CoA + FAD + H+ = tiglyl-CoA + FADH2 LEFT (PROTON 2-METHYL-BUTYRYL-COA FAD) (2-METHYL-BUTYRYL-COA FAD)
DIHYDROOROTATE-DEHYDROGENASE-RXN (S)-dihydroorotate + a quinone = orotate + a hydroquinone RIGHT (|Reduced-Quinones| OROTATE) (OROTATE |Quinols|)
RXN-706 episterol = 5-dehydro episterol + 2 H+ RIGHT (PROTON CPD-700) (CPD-700)
RXN-4209 avenasterol = 5-dehydroavenasterol + 2 H+ RIGHT (PROTON CPD-4126) (CPD-4126)
RXN66-323 cholesterol + NADP+ = 7-dehydro-cholesterol + NADPH + H+ RIGHT (CPD-4187 NADPH PROTON) (CHOLESTEROL NADP)
LEFT (CHOLESTEROL NADP) (CPD-4187 NADPH)
RXN66-306 4,4-dimethyl-5-α-cholesta-8,14,24-trien-3-β-ol + NADPH + H+ = 4,4-dimethylzymosterol + NADP+ LEFT (44-DIMETHYL-CHOLESTA-812-24-TRIENOL NADPH PROTON) (44-DIMETHYL-CHOLESTA-812-24-TRIENOL NADPH)
RXN1F-10 chlorophyllide a + NADP+ = monovinyl protochlorophyllide a + NADPH + H+ RIGHT (PROTON MONO-VINYL-PROTOCHLOROPHYLLIDE-A NADPH) (NADP CHLOROPHYLLIDE-A)
LEFT (CHLOROPHYLLIDE-A NADP) (MONO-VINYL-PROTOCHLOROPHYLLIDE-A NADPH PROTON)
RXN-9724 pelargonidin + 3 H+ = epiafzelechin LEFT (PROTON PELARGONIDIN-CMPD) (PELARGONIDIN-CMPD)
RXN-9723 delphinidin + 5 H+ = epigallocatechin LEFT (PROTON CPD-7090) (CPD-7090)
RXN-9659 an octanoyl-[acp] + NAD+ = a trans oct-2-enoyl-[acp] + NADH + H+ LEFT (|Octanoyl-ACPs| NAD) (|Octanoyl-ACPs| NADH)
RXN-9657 a crotonyl-[acp] + NADH + H+ = a butyryl-[acp] + NAD+ RIGHT (|Butanoyl-ACPs| NAD) (|Butanoyl-ACPs| NADH PROTON)
LEFT (|Crotonyl-ACPs| NADH PROTON) (|Crotonyl-ACPs| NAD)
RXN-8352 24-epi-campesterol + NADP+ = brassicasterol + NADPH + H+ RIGHT (PROTON CPD-4161 NADPH) (CPD-4161 NADPH)
RXN-7741 primary fluorescent chlorophyll catabolite + NADP+ + H+ = red chlorophyll catabolite + NADPH RIGHT (CPD-7063 NADPH) (CPD-7063 NADPH PROTON)
LEFT (PROTON CPD-7064 NADP) (CPD-7064 NADP)
RXN-7666 tetrahydrogeranylgeranyl-chlorophyll a + NADPH + H+ = chlorophyll a + NADP+ LEFT (PROTON CPD-7006 NADPH) (CPD-7006 NADPH)
RXN-7665 dihydrogeranylgeranyl-chlorophyll a + NADPH + H+ = tetrahydrogeranylgeranyl-chlorophyll a + NADP+ LEFT (PROTON CPD-7004 NADPH) (CPD-7004 NADPH)
RXN-7664 geranylgeranyl-chlorophyll a + NADPH + H+ = dihydrogeranylgeranyl-chlorophyll a + NADP+ LEFT (PROTON CPD-7005 NADPH) (CPD-7005 NADPH)
RXN-7660 tetrahydrogeranylgeranyl-PP + NADPH + H+ = phytyl diphosphate + NADP+ LEFT (PROTON CPD-7003 NADPH) (CPD-7003 NADPH)
RXN-7659 dihydrogeranylgeranyl-PP + NADPH + H+ = tetrahydrogeranylgeranyl-PP + NADP+ LEFT (PROTON CPD-7002 NADPH) (CPD-7002 NADPH)
RXN-7658 all-trans-geranyl-geranyl diphosphate + NADPH + H+ = dihydrogeranylgeranyl-PP + NADP+ LEFT (PROTON GERANYLGERANYL-PP NADPH) (GERANYLGERANYL-PP NADPH)
RXN-4243 sitosterol + NADP+ = stigmasterol + NADPH + H+ RIGHT (PROTON CPD-4162 NADPH) (CPD-4162 NADPH)
RXN-4242 campesterol + NADP+ = crinosterol + NADPH + H+ RIGHT (PROTON CPD-8135 NADPH) (CPD-8135 NADPH)
ENOYL-ACP-REDUCT-NADPH-RXN a 2,3,4-saturated fatty acyl-[acp] + NADP+ = a trans-Δ2-enoyl-acyl-[acp] + NADPH LEFT (|Saturated-Fatty-Acyl-ACPs| NADP) (|Saturated-Fatty-Acyl-ACPs| ACYL-ACP NADP)
ENOYL-ACP-REDUCT-NADH-RXN a 2,3,4-saturated fatty acyl-[acp] + NAD+ = a trans-Δ2-enoyl-acyl-[acp] + NADH + H+ RIGHT (TRANS-D2-ENOYL-ACP NADH PROTON) (NADH TRANS-D2-ENOYL-ACP)
LEFT (|Saturated-Fatty-Acyl-ACPs| NAD) (|Saturated-Fatty-Acyl-ACPs| ACYL-ACP NAD)
DIMETHUROPORDEHYDROG-RXN precorrin-2 + NAD+ = sirohydrochlorin + NADH + 2 H+ RIGHT (PROTON SIROHYDROCHLORIN NADH) (SIROHYDROCHLORIN NADH)
12-OXOPHYTODIENOATE-REDUCTASE-RXN OPC-8:0 + NADP+ = 12-oxo-cis-10,15-phytodienoate + NADPH + H+ RIGHT (PROTON NADPH CPD-729) (NADPH CPD-729)
1.3.1.2-RXN dihydrouracil + NADP+ = uracil + NADPH + H+ RIGHT (PROTON NADPH URACIL) (NADPH URACIL)
RXN-8353 24-methyldesmosterol + 2 H+ = 24-epi-campesterol LEFT (PROTON CPD-4141) (CPD-4141)
RXN-708 24-methyldesmosterol + 2 H+ = campesterol LEFT (PROTON CPD-4141) (CPD-4141)
INDOLE-3-ACETALDEHYDE-OXIDASE-RXN indole acetaldehyde + O2 + H2O = indole-3-acetate + hydrogen peroxide + H+ RIGHT (PROTON INDOLE_ACETATE_AUXIN HYDROGEN-PEROXIDE) (INDOLE_ACETATE_AUXIN HYDROGEN-PEROXIDE)
1.2.3.14-RXN abscisic aldehyde + H2O + O2 = (+)-abscisate + hydrogen peroxide + H+ RIGHT (PROTON CPD-693 HYDROGEN-PEROXIDE) (CPD-693 HYDROGEN-PEROXIDE)
RXN66-3 acetaldehyde + NAD+ + H2O = acetate + NADH + 2 H+ RIGHT (PROTON NADH ACET) (NADH ACET)
RXN-8014 sinapaldehyde + NADP+ + H2O = sinapate + NADPH + 2 H+ RIGHT (PROTON SINAPATE NADPH) (SINAPATE NADPH)
RXN-2122 18-oxo-oleate + NADP+ + H2O = octadecenedioate + NADPH + 2 H+ RIGHT (PROTON OCTADEC-9-ENE-118-DIOIC-ACID NADPH) (OCTADEC-9-ENE-118-DIOIC-ACID NADPH)
RXN-1106 feruloyl-CoA + NADPH + H+ = coniferaldehyde + NADP+ + coenzyme A LEFT (PROTON FERULOYL-COA NADPH) (FERULOYL-COA NADPH)
RXN-1101 4-coumaroyl-CoA + NADPH + H+ = coumaraldehyde + coenzyme A + NADP+ LEFT (P-COUMAROYL-COA NADPH PROTON) (P-COUMAROYL-COA NADPH)
RXN-1021 a fatty aldehyde + NADP+ = a very long chain fatty acyl-CoA + NADPH + H+ RIGHT (VERY-LONG-CHAIN-FATTY-ACYL-COA NADPH PROTON) (NADP |Fatty-Aldehydes|)
LEFT (|Fatty-Aldehydes| NADP) (NADPH VERY-LONG-CHAIN-FATTY-ACYL-COA)
N-ACETYLGLUTPREDUCT-RXN N-acetyl-L-glutamate 5-semialdehyde + phosphate + NADP+ = N-acetylglutamyl-phosphate + NADPH + H+ RIGHT (PROTON N-ACETYL-GLUTAMYL-P NADPH) (N-ACETYL-GLUTAMYL-P NADPH)
GLUTRNAREDUCT-RXN glutamate-1-semialdehyde + tRNAGlu + NADP+ = L-glutamyl-tRNAGlu + NADPH RIGHT (|Charged-GLT-tRNAs| NADPH) (|Charged-GLT-tRNAs| NADPH PROTON)
GAPOXNPHOSPHN-RXN D-glyceraldehyde-3-phosphate + phosphate + NAD+ = 1,3-diphosphateglycerate + NADH + H+ RIGHT (PROTON DPG NADH) (DPG NADH)
BADH-RXN betaine aldehyde + NAD+ + H2O = glycine betaine + NADH + 2 H+ RIGHT (PROTON BETAINE NADH) (BETAINE NADH)
LEFT Annot. on value WATER, COMPARTMENT: (CCO-CYTOSOL);Annot. on value NAD, COMPARTMENT: (CCO-CYTOSOL);Annot. on value BETAINE_ALDEHYDE, COMPARTMENT: (CCO-CYTOSOL); Annot. on value WATER, COMPARTMENT: NIL;Annot. on value NAD, COMPARTMENT: NIL;Annot. on value BETAINE_ALDEHYDE, COMPARTMENT: NIL;
ASPARTATE-SEMIALDEHYDE-DEHYDROGENASE-RXN phosphate + L-aspartate-semialdehyde + NADP+ = L-aspartyl-4-phosphate + NADPH + H+ RIGHT (PROTON NADPH L-BETA-ASPARTYL-P) (NADPH L-BETA-ASPARTYL-P)
ALLYSINE-DEHYDROG-RXN 2-aminoadipate-6-semialdehyde + NAD+ + H2O = 2-aminoadipate + NADH + 2 H+ RIGHT (PROTON CPD-468 NADH) (CPD-468 NADH)
1.2.1.9-RXN D-glyceraldehyde-3-phosphate + NADP+ + H2O = 3-phospho-D-glycerate + NADPH + 2 H+ RIGHT (PROTON G3P NADPH) (G3P NADPH)
1.2.1.25-RXN 2-oxoisovalerate + coenzyme A + NAD+ = isobutyryl-CoA + CO2 + NADH RIGHT (ISOBUTYRYL-COA CARBON-DIOXIDE NADH) (ISOBUTYRYL-COA CARBON-DIOXIDE NADH PROTON)
1.2.1.13-RXN phosphate + D-glyceraldehyde-3-phosphate + NADP+ = 1,3-diphosphateglycerate + NADPH + H+ RIGHT (PROTON NADPH DPG) (DPG NADPH)
RXN0-882 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + 2 an oxidized ferredoxin + H2O = 2-C-methyl-D-erythritol-2,4-cyclodiphosphate + 2 a reduced ferredoxin RIGHT (2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE |Reduced-ferredoxins|) (2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE |Protein-Dithiols|)
LEFT (HYDROXY-METHYL-BUTENYL-DIP |Oxidized-ferredoxins| WATER) (HYDROXY-METHYL-BUTENYL-DIP WATER |Protein-Disulfides|)
RXN0-884 dimethylallyl diphosphate + NAD(P)+ + H2O = 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + NAD(P)H + H+ RIGHT (HYDROXY-METHYL-BUTENYL-DIP NADH-P-OR-NOP PROTON) (CPD-4211 NAD-P-OR-NOP WATER)
LEFT (CPD-4211 NAD-P-OR-NOP WATER) (HYDROXY-METHYL-BUTENYL-DIP NADH-P-OR-NOP PROTON)
RXN-9720 gallocatechin + NADP+ + H2O = leucodelphinidin + NADPH + H+ RIGHT (CPD-7088 NADPH PROTON) (CPD-10358 NADH-P-OR-NOP)
LEFT (CPD-10358 NADP WATER) (CPD-7088 NADP)
RXN-1484 catechin + NADP+ + H2O = leucocyanidin + NADPH + H+ RIGHT (CPD-590 NADPH PROTON) (CPD-1961 NADP WATER)
LEFT (CPD-1961 NADP WATER) (CPD-590 NADPH)
RXN-1481 afzelechin + NADP+ + H2O = leucopelargonidin + NADPH + H+ RIGHT (LEUCOPELARGONIDIN-CMPD NADPH PROTON) (CPD-1962 NADP WATER)
LEFT (CPD-1962 NADP WATER) (LEUCOPELARGONIDIN-CMPD NADPH)
ISPH2-RXN isopentenyl diphosphate + NAD(P)+ + H2O = 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + NAD(P)H + H+ RIGHT (HYDROXY-METHYL-BUTENYL-DIP NADH-P-OR-NOP PROTON) (DELTA3-ISOPENTENYL-PP NAD-P-OR-NOP WATER)
LEFT (DELTA3-ISOPENTENYL-PP NAD-P-OR-NOP WATER) (HYDROXY-METHYL-BUTENYL-DIP NADH-P-OR-NOP PROTON)
FERRIC-CHELATE-REDUCTASE-RXN 2 Fe3+ + NADH = 2 Fe2+ + NAD+ + H+ RIGHT (PROTON FE+2 NAD) (FE+2 NAD)
RXN66-282 squalene + NADPH + O2 + H+ = (S)-2,3-epoxysqualene + NADP+ + H2O LEFT (SQUALENE OXYGEN-MOLECULE NADPH PROTON) (SQUALENE NADPH OXYGEN-MOLECULE)
RXN-8390 a palmitoyl-[acp] + a reduced electron acceptor = a Δ4-hexadecenoyl-[acp] + an oxidized electron acceptor RIGHT (|Delta4-hexadecenoyl-ACPs| |Acceptor|) (|Delta4-hexadecenoyl-ACPs|)
LEFT (|Palmitoyl-ACPs| |Donor-H2|) (|Palmitoyl-ACPs|)
RXN-8389 a palmitoyl-[acp] + a reduced electron acceptor + O2 = a palmitoleoyl-[acp] + an oxidized electron acceptor + 2 H2O RIGHT (|Palmitoleoyl-ACPs| |Acceptor| WATER) (|Palmitoleoyl-ACPs|)
LEFT (|Palmitoyl-ACPs| |Donor-H2| OXYGEN-MOLECULE) (|Palmitoyl-ACPs|)
DEOXYHYPUSINE-MONOOXYGENASE-RXN an eIF5A deoxyhypusine + a reduced electron acceptor + O2 = an eIF5A-hypusine + an oxidized electron acceptor + H2O RIGHT (EIF5A-HYPUSINE WATER |Acceptor|) (EIF5A-HYPUSINE CPD-9974 WATER |Acceptor|)
ETHYL-RXN L-ascorbate + 1-aminocyclopropane-1-carboxylate + O2 + H+ = ethylene + L-dehydro-ascorbate + hydrogen cyanide + CO2 + 2 H2O LEFT (PROTON ASCORBATE CPD-68 OXYGEN-MOLECULE) (ASCORBATE CPD-68 OXYGEN-MOLECULE)
TRANS-CINNAMATE-4-MONOOXYGENASE-RXN trans-cinnamate + NADPH + O2 + H+ = 4-coumarate + NADP+ + H2O LEFT (PROTON CPD-674 OXYGEN-MOLECULE NADPH) (OXYGEN-MOLECULE NADPH CPD-674)
TRANS-CINNAMATE-2-MONOOXYGENASE-RXN trans-cinnamate + NADPH + O2 + H+ = 2-coumarate + NADP+ + H2O LEFT (PROTON CPD-674 OXYGEN-MOLECULE NADPH) (CPD-674 OXYGEN-MOLECULE NADPH)
RXN66-304 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol + NADPH + O2 + H+ = 4,4-dimethyl-14α-formyl-5α-cholesta-8,24-dien-3β-ol + NADP+ + 2 H2O LEFT (PROTON CPD-4568 NADPH OXYGEN-MOLECULE) (CPD-4568 NADPH OXYGEN-MOLECULE)
RXN66-303 lanosterol + NADPH + O2 + H+ = 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol + NADP+ + H2O LEFT (PROTON LANOSTEROL NADPH OXYGEN-MOLECULE) (LANOSTEROL NADPH OXYGEN-MOLECULE)
RXN-7921 eriodictyol + NADPH + O2 + H+ = 3',4',5'-pentahydroxyflavanone + NADP+ + H2O LEFT (PROTON CPD-6994 NADPH OXYGEN-MOLECULE) (CPD-6994 NADPH OXYGEN-MOLECULE)
RXN-7782 dihydrokaempferol + 2 NADPH + 2 O2 + 2 H+ = dihydromyricetin + 2 NADP+ + 2 H2O LEFT (PROTON DIHYDROKAEMPFEROL-CMPD NADPH OXYGEN-MOLECULE) (DIHYDROKAEMPFEROL-CMPD NADPH OXYGEN-MOLECULE)
RXN-773 campestanol + NADPH + O2 + H+ = 6-deoxocathasterone + NADP+ + H2O LEFT (PROTON CPD-710 OXYGEN-MOLECULE NADPH) (CPD-710 OXYGEN-MOLECULE NADPH)
RXN-7652 naringenin + NADPH + O2 + H+ = eriodictyol + NADP+ + H2O LEFT (PROTON NARINGENIN-CMPD NADPH OXYGEN-MOLECULE) (NARINGENIN-CMPD NADPH OXYGEN-MOLECULE)
RXN-7651 apigenin + NADPH + O2 + H+ = luteolin + NADP+ + H2O LEFT (PROTON CPD-431 NADPH OXYGEN-MOLECULE) (CPD-431 NADPH OXYGEN-MOLECULE)
RXN-7580 ent-kaur-16-en-19-al + NADPH + O2 = ent-kaurenoate + NADP+ + H2O LEFT (ENT-KAUR-16-EN-19-AL NADPH OXYGEN-MOLECULE) (ENT-KAUR-16-EN-19-AL NADPH PROTON OXYGEN-MOLECULE)
RXN-720 castasterone + NADPH + O2 + H+ = brassinolide + NADP+ + H2O LEFT (PROTON CPD-634 NADPH OXYGEN-MOLECULE) (CPD-634 NADPH OXYGEN-MOLECULE)
RXN-715 6-oxocampestanol + NADPH + O2 + H+ = cathasterone + NADP+ + H2O LEFT (PROTON CPD-713 OXYGEN-MOLECULE NADPH) (CPD-713 OXYGEN-MOLECULE NADPH)
RXN-7141 genistein + NADPH + O2 + H+ = 2'-hydroxygenistein + NADP+ + H2O LEFT (PROTON CPD-3141 NADPH OXYGEN-MOLECULE) (CPD-3141 NADPH OXYGEN-MOLECULE)
RXN-525 dihydrokaempferol + NADPH + O2 + H+ = trans dihydroquercetin + NADP+ + H2O LEFT (PROTON DIHYDROKAEMPFEROL-CMPD NADPH OXYGEN-MOLECULE) (DIHYDROKAEMPFEROL-CMPD NADPH OXYGEN-MOLECULE)
RXN-4501 daidzein + NADPH + O2 + H+ = 2'-hydroxydaidzein + NADP+ + H2O LEFT (PROTON DAIDZEIN NADPH OXYGEN-MOLECULE) (DAIDZEIN NADPH OXYGEN-MOLECULE)
RXN-4231 campest-4-en-3-one + NADPH + O2 + H+ = (22α)-hydroxy-campest-4-en-3-one + NADP+ + H2O LEFT (PROTON CPD-698 OXYGEN-MOLECULE NADPH) (CPD-698 OXYGEN-MOLECULE NADPH)
RXN-4230 (5α)-campestan-3-one + NADPH + O2 + H+ = (22α)-hydroxy-5α-campestan-3-one + NADP+ + H2O LEFT (PROTON CPD-709 OXYGEN-MOLECULE NADPH) (CPD-709 OXYGEN-MOLECULE NADPH)
RXN-4225 campesterol + NADPH + O2 + H+ = (22α)-hydroxy-campesterol + NADP+ + H2O LEFT (PROTON CPD-707 OXYGEN-MOLECULE NADPH) (CPD-707 OXYGEN-MOLECULE NADPH)
RXN-2206 homomethionine + NADPH + O2 = 4-methylthiobutanaldoxime + CO2 + NADP+ + H2O + H+ RIGHT (PROTON 3-METHYLTHIOPROPANALDOXIME NADP WATER CARBON-DIOXIDE) (3-METHYLTHIOPROPANALDOXIME NADP WATER CARBON-DIOXIDE)
RXN-1402 L-tryptophan + 2 NADPH + 2 O2 + 2 H+ = indole-3-acetaldoxime + CO2 + 2 NADP+ + 3 H2O RIGHT Annot. on value WATER, COEFFICIENT: (3);Annot. on value NADP, COEFFICIENT: (2); Annot. on value WATER, COEFFICIENT: NIL;Annot. on value NADP, COEFFICIENT: NIL;
LEFT (TRP NADPH OXYGEN-MOLECULE PROTON) (TRP NADPH OXYGEN-MOLECULE)
RXN-1142 coniferaldehyde + NADPH + O2 + H+ = 5-hydroxy-coniferaldehyde + NADP+ + H2O LEFT (PROTON CONIFERYL-ALDEHYDE NADPH OXYGEN-MOLECULE) (CONIFERYL-ALDEHYDE NADPH OXYGEN-MOLECULE)
1.14.13.93-RXN (+)-abscisate + NADPH + O2 + H+ = 8'-hydroxyabscisate + NADP+ + H2O LEFT (PROTON CPD-693 NADPH OXYGEN-MOLECULE) (CPD-693 NADPH OXYGEN-MOLECULE)
1.14.13.79-RXN ent-kaurenoate + NADPH + O2 + H+ = ent-7-α-hydroxykaurenoate + NADP+ + H2O LEFT (PROTON CPD1F-132 OXYGEN-MOLECULE NADPH) (CPD1F-132 OXYGEN-MOLECULE NADPH)
1.14.13.78-RXN ent-kaur-16-ene + NADPH + O2 + H+ = ent-kaur-16-en-19-ol + NADP+ + H2O LEFT (PROTON CPD1F-128 OXYGEN-MOLECULE NADPH) (CPD1F-128 OXYGEN-MOLECULE NADPH)
1.14.13.70-RXN obtusifoliol + 3 NADPH + 3 O2 + 2 H+ = formate + (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol + 3 NADP+ + 4 H2O LEFT Annot. on value PROTON, COEFFICIENT: (2); Annot. on value PROTON, COEFFICIENT: (3);
RXN-7740 pheophorbide a + NADPH + O2 = red chlorophyll catabolite + NADP+ + H+ RIGHT (PROTON CPD-7063 NADP) (CPD-7063 NADP)
LEFT (CPD-7061 OXYGEN-MOLECULE NADPH) (CPD-7061 NADPH OXYGEN-MOLECULE PROTON)
RXN1F-169 GA19 + 2-oxoglutarate + O2 = gibberellin A20 + 2 CO2 + succinate + H+ RIGHT (PROTON CPD1F-140 CARBON-DIOXIDE SUC) (CPD1F-140 SUC CARBON-DIOXIDE)
RXN1F-168 GA44 + 2-oxoglutarate + O2 = GA19 + succinate + CO2 + H+ RIGHT (PROTON CPD1F-96 SUC CARBON-DIOXIDE) (CPD1F-96 SUC CARBON-DIOXIDE WATER)
RXN1F-167 GA53 + 2-oxoglutarate + O2 = Gibberellin A44 diacid + CO2 + succinate RIGHT (CPD-10332 CARBON-DIOXIDE SUC) (CPD-638 CARBON-DIOXIDE SUC)
RXN1F-101 GA19 + 2-oxoglutarate + O2 = GA17 + succinate + CO2 + H+ RIGHT (PROTON CPD1F-86 SUC CARBON-DIOXIDE) (CPD1F-86 SUC CARBON-DIOXIDE)
RXN-886 GA44 + 2-oxoglutarate + O2 + 2 H+ = GA98 + succinate + CO2 LEFT (PROTON CPD-638 2-KETOGLUTARATE OXYGEN-MOLECULE) (CPD-638 2-KETOGLUTARATE OXYGEN-MOLECULE)
RXN-7785 leucodelphinidin + 2-oxoglutarate + O2 = delphinidin + CO2 + succinate + 2 H2O + H+ RIGHT (PROTON CPD-7090 WATER CARBON-DIOXIDE SUC) (CPD-7090 WATER CARBON-DIOXIDE SUC)
RXN-602 leucocyanidin + 2-oxoglutarate + O2 = cyanidin + succinate + CO2 + 2 H2O + H+ RIGHT (PROTON CPD-591 SUC CARBON-DIOXIDE WATER) (CPD-591 SUC CARBON-DIOXIDE WATER)
RXN-292 GA34 + 2-oxoglutarate + O2 = GA34-catabolite + succinate + CO2 + H2O + H+ RIGHT (PROTON CPD-632 SUC CARBON-DIOXIDE WATER) (CPD-632 SUC CARBON-DIOXIDE WATER)
RXN-172 GA51 + 2-oxoglutarate + O2 = GA51-catabolite + succinate + CO2 + H2O + H+ RIGHT (PROTON CPD-498 SUC CARBON-DIOXIDE WATER) (CPD-498 SUC CARBON-DIOXIDE WATER)
RXN-118 gibberellin A8 + 2-oxoglutarate + O2 = GA8-catabolite + succinate + CO2 + H2O + H+ RIGHT (PROTON CPD-229 SUC CARBON-DIOXIDE WATER) (CPD-229 SUC CARBON-DIOXIDE WATER)
RXN-114 GA29 + 2-oxoglutarate + O2 = GA29-catabolite + succinate + CO2 + H2O + H+ RIGHT (PROTON CPD-251 SUC CARBON-DIOXIDE WATER) (CPD-251 SUC CARBON-DIOXIDE WATER)
LEUCPEL-RXN leucopelargonidin + 2-oxoglutarate + O2 + H+ = pelargonidin + succinate + CO2 + 2 H2O LEFT (PROTON LEUCOPELARGONIDIN-CMPD 2-KETOGLUTARATE OXYGEN-MOLECULE) (LEUCOPELARGONIDIN-CMPD 2-KETOGLUTARATE OXYGEN-MOLECULE)
RXN3O-1380 sphinganine + NADPH + O2 + H+ = 4-hydroxysphinganine + NADP+ + H2O LEFT (PROTON DIHYDRO-SPHINGOSINE OXYGEN-MOLECULE NADPH) (DIHYDRO-SPHINGOSINE OXYGEN-MOLECULE NADPH)
RXN-774 6-deoxocathasterone + O2 + 2 H+ = 6-deoxoteasterone + H2O LEFT (PROTON CPD-712 OXYGEN-MOLECULE) (CPD-712 OXYGEN-MOLECULE)
MYO-INOSITOL-OXYGENASE-RXN myo-inositol + O2 = D-glucuronate + H2O + H+ RIGHT (PROTON WATER GLUCURONATE) (WATER GLUCURONATE)
RXN-7677 7-hydroxy-chlorophyllide a + NADPH + O2 + H+ = chlorophyllide b + NADP+ + 2 H2O LEFT (PROTON CPD-7015 OXYGEN-MOLECULE NADPH) (CPD-7015 OXYGEN-MOLECULE NADPH)
RXN-7676 chlorophyllide a + NADPH + O2 + 2 H+ = 7-hydroxy-chlorophyllide a + NADP+ + H2O LEFT (PROTON CHLOROPHYLLIDE-A OXYGEN-MOLECULE NADPH) (CHLOROPHYLLIDE-A OXYGEN-MOLECULE NADPH)
RXN-698 9'-cis-neoxanthin + O2 = xanthoxin + C25-allenic-apo-aldehyde RIGHT (CPD-7279 CPD1F-4) (CPD1F-92 CPD1F-4)
R147-RXN 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + O2 -> 2-oxo-4-methylthiobutanoate + formate + H+ RIGHT (PROTON CPD-479 FORMATE) (CPD-479 FORMATE)
HOMOGENTISATE-12-DIOXYGENASE-RXN homogentisate + O2 = 4-maleyl-acetoacetate + H+ RIGHT (PROTON 4-MALEYL-ACETOACETATE) (4-MALEYL-ACETOACETATE)
RXN-3521 2 L-ascorbate + hydrogen peroxide + 4 H+ = 2 monodehydroascorbate + 2 H2O LEFT (PROTON ASCORBATE HYDROGEN-PEROXIDE) (ASCORBATE HYDROGEN-PEROXIDE)
RXN-7985 antheraxanthin + L-ascorbate + H+ = zeaxanthin + L-dehydro-ascorbate + H2O LEFT (PROTON CPD1F-131 ASCORBATE) (CPD1F-131 ASCORBATE)
RXN-7984 violaxanthin + L-ascorbate + H+ = antheraxanthin + L-dehydro-ascorbate + H2O LEFT (PROTON CPD1F-133 ASCORBATE) (CPD1F-133 ASCORBATE)
RXN-3541 L-ascorbate + O2 + 5 H+ = monodehydroascorbate + 2 H2O LEFT (PROTON ASCORBATE OXYGEN-MOLECULE) (ASCORBATE OXYGEN-MOLECULE)
UGD-RXN UDP-D-glucose + 2 NAD+ + H2O = UDP-D-glucuronate + 2 NADH + 3 H+ RIGHT (PROTON UDP-GLUCURONATE NADH) (NADH UDP-GLUCURONATE)
TROPINONE-REDUCTASE-RXN pseudotropine + NADP+ = tropinone + NADPH + H+ RIGHT (PROTON NADPH TROPINONE) (NADPH TROPINONE)
SHIKIMATE-5-DEHYDROGENASE-RXN shikimate + NADP+ = 3-dehydro-shikimate + NADPH + H+ RIGHT (PROTON 3-DEHYDRO-SHIKIMATE NADPH) (NADPH 3-DEHYDRO-SHIKIMATE)
RXN-9514 an acetoacetyl-[acp] + NADPH + H+ = an (R)-3-hydroxybutanoyl-[acp] + NADP+ RIGHT (|Beta-3-hydroxybutyryl-ACPs| NADP) (|Beta-3-hydroxybutyryl-ACPs| NADPH PROTON)
LEFT (|Acetoacetyl-ACPs| NADPH PROTON) (|Acetoacetyl-ACPs| NADP)
RXN-7784 dihydromyricetin + NADPH + 2 H+ = leucodelphinidin + NADP+ LEFT (PROTON CPD-7087 NADPH) (CPD-7087 NADPH)
RXN-7700 phenylacetaldehyde + NADH + H+ = 2-phenylethanol + NAD+ LEFT (PROTON PHENYLACETALDEHYDE NADH) (PHENYLACETALDEHYDE NADH)
RXN-7632 3,4-dihydroxyphenylpyruvate + NADPH + H+ = R(+)-3,4-dihydroxyphenyllactate + NADP+ LEFT (PROTON 34-DIHYDROXYPHENYLPYRUVATE NADPH) (34-DIHYDROXYPHENYLPYRUVATE NADPH)
RXN-710 campest-4-en-3β-ol = campest-4-en-3-one + 2 H+ RIGHT (PROTON CPD-698) (CPD-698)
RXN-600 trans dihydroquercetin + NADPH + 2 H+ = leucocyanidin + NADP+ LEFT (PROTON CPD-474 NADPH) (CPD-474 NADPH)
RXN-2602 coniferyl alcohol + NADP+ = coniferaldehyde + NADPH + H+ RIGHT (CONIFERYL-ALDEHYDE NADPH PROTON) (CONIFERYL-ALCOHOL NADP)
LEFT (NADP CONIFERYL-ALCOHOL) (CONIFERYL-ALDEHYDE NADPH)
RXN-2121 18-hydroxyoleate + NADP+ = 18-oxo-oleate + NADPH + H+ RIGHT (PROTON 18-OXOOLEATE NADPH) (18-OXOOLEATE NADPH)
RXN-1884 L-galactose + NAD+ = L-galactono-1,4-lactone + NADH + H+ RIGHT (PROTON CPD-330 NADH) (CPD-330 NADH)
RXN-1125 sinapaldehyde + NADPH + H+ = sinapyl-alcohol + NADP+ LEFT (PROTON SINAPALDEHYDE NADPH) (SINAPALDEHYDE NADPH)
RXN-1102 coumaraldehyde + NADPH + H+ = coumaryl-alcohol + NADP+ LEFT (PROTON COUMARALDEHYDE NADPH) (COUMARALDEHYDE NADPH)
PGLYCDEHYDROG-RXN 3-phospho-D-glycerate + NAD+ = 3-phospho-hydroxypyruvate + NADH + H+ RIGHT (PROTON 3-P-HYDROXYPYRUVATE NADH) (3-P-HYDROXYPYRUVATE NADH)
MANNOSE-6-PHOSPHATE-6-REDUCTASE-RXN mannitol-1-phosphate + NADP+ = D-mannose-6-phosphate + NADPH + H+ RIGHT (PROTON NADPH MANNOSE-6P) (NADPH MANNOSE-6P)
MALATE-DEHYDROGENASE-NADP+-RXN (S)-malate + NADP+ = oxaloacetate + NADPH + H+ RIGHT (PROTON NADPH OXALACETIC_ACID) (NADPH OXALACETIC_ACID)
MALATE-DEH-RXN (S)-malate + NAD+ = oxaloacetate + NADH + H+ RIGHT (PROTON OXALACETIC_ACID NADH) (OXALACETIC_ACID NADH)
L-LACTATE-DEHYDROGENASE-RXN L-lactate + NAD+ = pyruvate + NADH + H+ RIGHT (PROTON NADH PYRUVATE) (NADH PYRUVATE)
IMP-DEHYDROG-RXN inosine-5'-phosphate + NAD+ + H2O = xanthosine-5-phosphate + NADH + H+ RIGHT (PROTON XANTHOSINE-5-PHOSPHATE NADH) (XANTHOSINE-5-PHOSPHATE NADH)
HISTOLDEHYD-RXN histidinol + NAD+ = histidinal + NADH + H+ RIGHT (PROTON HISTIDINAL NADH) (HISTIDINAL NADH)
HISTALDEHYD-RXN histidinal + NAD+ + H2O = L-histidine + NADH + 2 H+ RIGHT (PROTON HIS NADH) (HIS NADH)
GLYCERATE-DEHYDROGENASE-RXN D-glycerate + NAD+ = hydroxypyruvate + NADH + H+ RIGHT (PROTON OH-PYR NADH) (NADH OH-PYR)
GERANIOL-DEHYDROGENASE-RXN geraniol + NADP+ = geranial + NADPH + H+ RIGHT (PROTON NADPH GERANIAL) (NADPH GERANIAL)
ERYTHRON4PDEHYDROG-RXN erythronate-4-phosphate + NAD+ = 2-oxo-3-hydroxy-4-phosphobutanoate + NADH + H+ RIGHT (PROTON 3OH-4P-OH-ALPHA-KETOBUTYRATE NADH) (3OH-4P-OH-ALPHA-KETOBUTYRATE NADH)
DXPREDISOM-RXN 2-C-methyl-D-erythritol-4-phosphate + NADP+ = 1-deoxy-D-xylulose 5-phosphate + NADPH + H+ RIGHT (DEOXYXYLULOSE-5P NADPH PROTON) (DEOXYXYLULOSE-5P NADPH)
DIHYDROKAEMPFEROL-4-REDUCTASE-RXN dihydrokaempferol + NADPH + 2 H+ = leucopelargonidin + NADP+ LEFT (PROTON DIHYDROKAEMPFEROL-CMPD NADPH) (DIHYDROKAEMPFEROL-CMPD NADPH)
BHBDCLOS-RXN acetoacetyl-CoA + NADH + H+ = (R)-3-hydroxybutanoyl-CoA + NAD+ LEFT (PROTON ACETOACETYL-COA NADH) (ACETOACETYL-COA NADH)
ALCOHOL-DEHYDROG-RXN acetaldehyde + NADH + H+ = ethanol + NAD+ LEFT (PROTON ACETALD NADH) (ACETALD NADH)
ACETOOHBUTREDUCTOISOM-RXN 2-aceto-2-hydroxy-butyrate + NADPH + H+ = 2,3-dihydroxy-3-methylvalerate + NADP+ LEFT (PROTON 2-ACETO-2-HYDROXY-BUTYRATE NADPH) (2-ACETO-2-HYDROXY-BUTYRATE NADPH)
3-HYDROXYPROPIONATE-DEHYDROGENASE-RXN 3-hydroxypropionate + NAD+ = malonate semialdehyde + NADH + H+ RIGHT (PROTON NADH MALONATE-S-ALD) (NADH MALONATE-S-ALD)
3-HYDROXYISOBUTYRATE-DEHYDROGENASE-RXN 3-hydroxy-isobutyrate + NAD+ = methylmalonate-semialdehyde + NADH + H+ RIGHT (PROTON NADH CH3-MALONATE-S-ALD) (NADH CH3-MALONATE-S-ALD)
3-DEHYDROSPHINGANINE-REDUCTASE-RXN sphinganine + NADP+ = 3-dehydrosphinganine + NADPH + H+ RIGHT (PROTON NADPH DEHYDROSPHINGANINE) (NADPH DEHYDROSPHINGANINE)
2-DEHYDROPANTOATE-REDUCT-RXN L-pantoate + NADP+ = 2-dehydropantoate + NADPH + H+ RIGHT (PROTON 2-DEHYDROPANTOATE NADPH) (2-DEHYDROPANTOATE NADPH)
1.1.1.34-RXN (R)-mevalonate + 2 NADP+ + coenzyme A = (S)-3-hydroxy-3-methylglutaryl-CoA + 2 NADPH + 2 H+ RIGHT (PROTON NADPH 3-HYDROXY-3-METHYL-GLUTARYL-COA) (NADPH 3-HYDROXY-3-METHYL-GLUTARYL-COA)
1.1.1.288-RXN xanthoxin + NAD+ = abscisic aldehyde + NADH + H+ LEFT (CPD-7279 NAD) (CPD1F-92 NAD)
1.1.1.271-RXN GDP-L-fucose + NADP+ = GDP-4-dehydro-6-deoxy-D-mannose + NADPH + H+ RIGHT (PROTON NADPH GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE) (NADPH GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE)
1.1.1.262-RXN 4-(phosphonooxy)-threonine + NAD+ = (2S)-2-amino-3-oxo-4-phosphonooxybutanoate + NADH + 2 H+ RIGHT (PROTON NADH 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE) (NADH 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE)
1.1.1.255-RXN D-mannitol + NAD+ = D-mannose + NADH + H+ RIGHT (PROTON NADH MANNOSE) (NADH MANNOSE)
1.1.1.178-RXN 2-methyl-3-hydroxybutyryl-CoA + NAD+ = 2-methylacetoacetyl-CoA + NADH + H+ RIGHT (PROTON NADH 2-METHYL-ACETO-ACETYL-COA) (NADH 2-METHYL-ACETO-ACETYL-COA)
--MENTHOL-DEHYDROGENASE-RXN (-)-menthol + NADP+ = (-)-menthone + NADPH + H+ RIGHT (PROTON CPD-1909 NADPH) (CPD-1909 NADPH)
+-NEOMENTHOL-DEHYDROGENASE-RXN (+)-neomenthol + NADP+ = (-)-menthone + NADPH + H+ RIGHT (PROTON NADPH CPD-1909) (NADPH CPD-1909)
RXN-9169 2-oxopentenoate = 2-oxopenta-3,4-dienoate + 2 H+ RIGHT (PROTON CPD-9734) (CPD-9734)
RXN-8154 phaseic acid + a reduced electron acceptor = dihydroxyphaseic acid + an oxidized electron acceptor RIGHT (CPD-7726 |Acceptor|) (CPD-7726 OXIDIZED-ACCEPTOR)
SPONTPRO-RXN L-glutamate γ-semialdehyde = (S)-1-pyrroline-5-carboxylate + H2O + H+ RIGHT (PROTON WATER L-DELTA1-PYRROLINE_5-CARBOXYLATE) (WATER L-DELTA1-PYRROLINE_5-CARBOXYLATE)
RXN1F-143 GA12 + O2 + 2 H+ = GA53 + H2O LEFT (PROTON CPD1F-95 OXYGEN-MOLECULE) (CPD1F-95 OXYGEN-MOLECULE)
RXN-9817 3,7,3'-tri-methylquercetagetin + S-adenosyl-L-methionine = 3,6,7,3'-tetra-methylquercetagetin + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-10529 ADENOSYL-HOMO-CYS) (CPD-10529 ADENOSYL-HOMO-CYS)
RXN-9815 3,7-di-methylquercetagetin + S-adenosyl-L-methionine = 3,7,3'-tri-methylquercetagetin + S-adenosyl-L-homocysteine + H+ RIGHT (PROTON CPD-10520 ADENOSYL-HOMO-CYS) (CPD-10520 ADENOSYL-HOMO-CYS)
RXN-9347 ubiquinol-9 + an oxidized electron acceptor = ubiquinone-9 + a reduced electron acceptor RIGHT (UBIQUINONE-9 |Donor-H2|) (PROTON UBIQUINONE-9)
LEFT (CPD-9957 |Acceptor|) (CPD-9957)
RXN-9311 1,4-dihydroxy-2-naphthoyl-CoA + H2O = 1,4-dihydroxy-2-naphthoate + coenzyme A + H+ RIGHT (PROTON DIHYDROXYNAPHTHOATE CO-A) (DIHYDROXYNAPHTHOATE CO-A)
RXN-9289 esculetin + a methylated methyl acceptor = isoscopoletin + a demethylated methyl acceptor LEFT (CPD-8097 |Methylated-methyl-acceptors|) (CPD-8097)
RXN-9274 isoscopoletin = ayapin + 2 H+ RIGHT (PROTON CPD-9827) (CPD-9827)
RXN-9273 scopoletin = ayapin + 2 H+ RIGHT (PROTON CPD-9827) (CPD-9827)
RXN-9272 scopoletin + a methylated methyl acceptor = scoparone + a demethylated methyl acceptor LEFT (SCOPOLETIN |Methylated-methyl-acceptors|) (SCOPOLETIN)
RXN-9271 isoscopoletin + a methylated methyl acceptor = scoparone + a demethylated methyl acceptor LEFT (CPD-9831 |Methylated-methyl-acceptors|) (CPD-9831)
RXN-9270 2-hydroxyferulate + H+ = scopoletin + H2O RIGHT (SCOPOLETIN WATER) (SCOPOLETIN)
LEFT (PROTON CPD-9807) (CPD-9807)
RXN-9267 trans-caffeate + a methylated methyl acceptor = 2-hydroxycaffeate + a demethylated methyl acceptor LEFT (CPD-676 |Methylated-methyl-acceptors|) (CAFFEATE)
RXN-9266 caffeoylshikimate = trans-caffeate RIGHT CPD-676 CAFFEATE
RXN-9264 umbelliferone + a methylated methyl acceptor = herniarin + a demethylated methyl acceptor LEFT (CPD-8186 |Methylated-methyl-acceptors|) (CPD-8186)
RXN-9263 esculetin + a methylated methyl acceptor = scopoletin + a demethylated methyl acceptor LEFT (CPD-8097 |Methylated-methyl-acceptors|) (CPD-8097)
RXN-9262 umbelliferone + H2O = esculetin + 2 H+ RIGHT (PROTON CPD-8097) (CPD-8097)
LEFT (CPD-8186 WATER) (CPD-8186)
RXN-9261 2,4-dihydroxycinnamate + H+ = umbelliferone + H2O RIGHT (CPD-8186 WATER) (CPD-8186)
LEFT (PROTON CPD-9800) (CPD-9800)
RXN-9173 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate = 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate + 2 H+ RIGHT (PROTON CPD-9738) (CPD-9738)
RXN-8447 (2S)-2-amino-3-oxo-4-phosphonooxybutanoate + 2 H+ -> 1-amino-propan-2-one-3-phosphate + CO2 LEFT Annot. on value PROTON, COEFFICIENT: (2); Annot. on value PROTON, COEFFICIENT: NIL;
RXN-8383 demethylsuberosin + NADPH + O2 + H+ = marmesin + NADP+ + H2O LEFT (PROTON CPD-8192 OXYGEN-MOLECULE NADPH) (CPD-8192 OXYGEN-MOLECULE NADPH)
RXN-8209 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + UDP-D-glucose = ternatin C5 + uridine-5'-diphosphate + 2 H+ RIGHT (PROTON CPD-7864 UDP) (CPD-7864 UDP)
RXN-8037 coumarinate + H+ -> coumarin + H2O LEFT (PROTON CPD-7418) (CPD-7418)
RXN-7800 (2S)-2-isopropyl-3-oxosuccinate + H+ -> 4-methyl-2-oxopentanoate + CO2 LEFT (PROTON CPD-7100) (CPD-7100)
RXN-779 6α-hydroxy-castasterone = castasterone + 2 H+ RIGHT (PROTON CPD-634) (CPD-634)
RXN-778 6-deoxocastasterone + O2 + 2 H+ = 6α-hydroxy-castasterone + H2O LEFT (PROTON CPD-723 OXYGEN-MOLECULE) (CPD-723 OXYGEN-MOLECULE)
RXN-777 6-deoxotyphasterol + O2 + 2 H+ = 6-deoxocastasterone + H2O LEFT (PROTON CPD-720 OXYGEN-MOLECULE) (CPD-720 OXYGEN-MOLECULE)
RXN-776 3-dehydro-6-deoxoteasterone + 2 H+ = 6-deoxotyphasterol LEFT (PROTON CPD-717) (CPD-717)
RXN-775 6-deoxoteasterone = 3-dehydro-6-deoxoteasterone + 2 H+ RIGHT (PROTON CPD-717) (CPD-717)
RXN-7739 chlorophyllide a + 5 H+ = pheophorbide a + Mg2+ LEFT (PROTON CHLOROPHYLLIDE-A) (CHLOROPHYLLIDE-A)
RXN-7679 7-hydroxy-chlorophyll a + NADP+ + H2O = chlorophyll a + NADPH + O2 + H+ RIGHT (PROTON CHLOROPHYLL-A OXYGEN-MOLECULE NADPH) (CHLOROPHYLL-A OXYGEN-MOLECULE NADPH)
RXN-7653 eriodictyol + NADPH + O2 + H+ = luteolin + NADP+ + 2 H2O LEFT (PROTON CPD-6994 NADPH OXYGEN-MOLECULE) (CPD-6994 NADPH OXYGEN-MOLECULE)
RXN-7650 naringenin + NADPH + O2 + H+ = apigenin + NADP+ + 2 H2O LEFT (PROTON NARINGENIN-CMPD NADPH OXYGEN-MOLECULE) (NARINGENIN-CMPD NADPH OXYGEN-MOLECULE)
RXN-7204 D-myo-inositol (3,4,6)-trisphosphate + ATP = D-myo-inositol (3,4,5,6)-tetrakisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-178 ADP) (CPD-178 ADP)
RXN-7203 D-myo-inositol (3,4)-bisphosphate + ATP = D-myo-inositol (3,4,6)-trisphosphate + ADP + 2 H+ RIGHT (PROTON CPD-6681 ADP) (CPD-6681 ADP)
RXN-7202 D-myo-inositol (3)-monophosphate + ATP = D-myo-inositol (3,4)-bisphosphate + ADP + 2 H+ RIGHT (PROTON D-MYO-INOSITOL-34-BISPHOSPHATE ADP) (D-MYO-INOSITOL-34-BISPHOSPHATE ADP)
RXN-718 3-dehydroteasterone + 2 H+ = typhasterol LEFT (PROTON CPD-718) (CPD-718)
RXN-717 teasterone = 3-dehydroteasterone + 2 H+ RIGHT (PROTON CPD-718) (CPD-718)
RXN-714 (6α)-hydroxycampestanol = 6-oxocampestanol + 2 H+ RIGHT (PROTON CPD-713) (CPD-713)
RXN-712 (5α)-campestan-3-one + 2 H+ = campestanol LEFT (PROTON CPD-709) (CPD-709)
RXN-6425 1-(3-aminopropyl)-pyrrolinium -> 1,5-diazabicyclononane + H+ RIGHT (PROTON CPD-6122) (CPD-6122)
RXN-6321 5,10-methenyltetrahydrofolate + H2O = 5-formyl-tetrahydrofolate + 3 H+ RIGHT (PROTON 5-FORMYL-THF) (5-FORMYL-THF)
RXN-6201 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate + H+ = S-allantoin + CO2 LEFT (PROTON CPD-5821) (CPD-5821)
RXN-5481 UDP-4-dehydro-6-deoxy-D-glucose + NADPH + H+ = UDP-L-rhamnose + NADP+ LEFT (PROTON CPD-663 NADPH) (CPD-663 NADPH)
RXN-5472 (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-glucosyl phosphate = oligosaccharide-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON OLIGOSACCHARIDE-DIPHOSPHODOLICHOL DOLICHOLP) (OLIGOSACCHARIDE-DIPHOSPHODOLICHOL DOLICHOLP)
RXN-5471 glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-glucosyl phosphate = (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5170 DOLICHOLP) (CPD-5170 DOLICHOLP)
RXN-5470 (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-glucosyl phosphate = glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5169 DOLICHOLP) (CPD-5169 DOLICHOLP)
RXN-5469 (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5168 DOLICHOLP) (CPD-5168 DOLICHOLP)
RXN-5468 (mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5167 DOLICHOLP) (CPD-5167 DOLICHOLP)
RXN-5467 (mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5166 DOLICHOLP) (CPD-5166 DOLICHOLP)
RXN-5466 (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ RIGHT (PROTON CPD-5165 DOLICHOLP) (CPD-5165 DOLICHOLP)
RXN-5465 (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ RIGHT (PROTON CPD-5164 GDP) (CPD-5164 GDP)
RXN-5464 (mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ RIGHT (PROTON CPD-5163 GDP) (CPD-5163 GDP)
RXN-5463 (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ RIGHT (PROTON CPD-5162 GDP) (CPD-5162 GDP)
RXN-4312 trans-zeatin riboside diphosphate + H2O = trans-zeatin riboside monophosphate + phosphate + H+ RIGHT (PROTON CPD-4206 |Pi|) (CPD-4206 |Pi|)
RXN-4311 isopentenyladenosine-5'-diphosphate + H2O = N6-(dimethylallyl)adenosine 5'-phosphate + phosphate + H+ RIGHT (PROTON CPD-4205 |Pi|) (CPD-4205 |Pi|)
RXN-4310 trans-zeatin riboside triphosphate + H2O = trans-zeatin riboside diphosphate + phosphate + 2 H+ RIGHT (PROTON CPD-4204 |Pi|) (CPD-4204 |Pi|)
RXN-4309 isopentenyladenosine-5'-triphosphate + H2O = isopentenyladenosine-5'-diphosphate + phosphate + 2 H+ RIGHT (PROTON CPD-4203 |Pi|) (CPD-4203 |Pi|)
RXN-4308 N6-(dimethylallyl)adenosine 5'-phosphate + NADPH + H2O = trans-zeatin riboside monophosphate + NADP+ + 3 H+ RIGHT (PROTON CPD-4206 NADP) (CPD-4206 NADP)
RXN-4306 isopentenyladenosine-5'-diphosphate + NADPH + H2O = trans-zeatin riboside diphosphate + NADP+ + 3 H+ RIGHT (PROTON CPD-4204 NADP) (CPD-4204 NADP)
RXN-4304 isopentenyladenosine-5'-triphosphate + NADPH + H2O = trans-zeatin riboside triphosphate + NADP+ + 3 H+ RIGHT (PROTON CPD-4202 NADP) (CPD-4202 NADP)
RXN-4228 (22α)-hydroxy-5α-campestan-3-one + 2 H+ = 6-deoxocathasterone LEFT (PROTON CPD-3946) (CPD-3946)
RXN-4226 (22α)-hydroxy-campesterol = (22α)-hydroxy-campest-4-en-3-one + 2 H+ RIGHT (PROTON CPD-3945) (CPD-3945)
RXN-4224 Δ24-25-sitosterol + 2 H+ = sitosterol LEFT (PROTON CPD-4142) (CPD-4142)
RXN-3523 2 monodehydroascorbate -> L-ascorbate + L-dehydro-ascorbate + 3 H+ RIGHT (PROTON ASCORBATE L-DEHYDRO-ASCORBATE) (ASCORBATE L-DEHYDRO-ASCORBATE)
RXN-2541 homogentisate + phytyl diphosphate + H+ = CO2 + diphosphate + 2-methyl-6-phytyl-1,4-benzoquinone LEFT (PROTON HOMOGENTISATE PHYTYL-PYROPHOSPHATE) (HOMOGENTISATE PHYTYL-PYROPHOSPHATE)
RXN-2207 4-methylthiobutanaldoxime + L-cysteine + 2 NADPH + O2 = S-(4-methylthiobutylhydroximoyl)-L-cysteine + 2 NADP+ + 2 H2O RIGHT Annot. on value WATER, COEFFICIENT: (2);Annot. on value NADP, COEFFICIENT: (2); Annot. on value WATER, COEFFICIENT: NIL;Annot. on value NADP, COEFFICIENT: NIL;
LEFT Annot. on value NADPH, COEFFICIENT: (2); Annot. on value NADPH, COEFFICIENT: NIL;
RXN-1408 indole + acetate = indole-3-acetate + 2 H+ RIGHT (PROTON INDOLE_ACETATE_AUXIN) (INDOLE_ACETATE_AUXIN)
RXN-1407 indole-3-glycerol-phosphate + 2 H+ = indole + sn-glycerol-3-phosphate LEFT (PROTON INDOLE-3-GLYCEROL-P) (INDOLE-3-GLYCEROL-P)
RXN-1406 N-hydroxyl-tryptamine = indole-3-acetaldoxime + 2 H+ RIGHT (PROTON INDOLE-3-ACETALDOXIME) (INDOLE-3-ACETALDOXIME)
RXN-1348 trans-2-hexenal + 2 H+ = trans-2-hexenol LEFT (PROTON TRANS-2-HEXENAL) (TRANS-2-HEXENAL)
RXN-1347 cis-3-hexenal + 2 H+ = cis-3-hexenol LEFT (PROTON CIS-3-HEXENAL) (CIS-3-HEXENAL)
RXN-1121 ferulate + NADPH + O2 + H+ = 5-hydroxyferulate + NADP+ + H2O LEFT (PROTON FERULIC-ACID NADPH OXYGEN-MOLECULE) (FERULIC-ACID NADPH OXYGEN-MOLECULE)
RXN-1103 4-coumarate + NADPH + O2 + 3 H+ = trans-caffeate + NADP+ + H2O RIGHT (CPD-676 WATER NADP) (CAFFEATE WATER NADP)
LEFT (PROTON COUMARATE NADPH OXYGEN-MOLECULE) (COUMARATE NADPH OXYGEN-MOLECULE)
R82-RXN 5-(methylthio)-2,3-dioxopentyl phosphate = 2-hydroxy-3-keto-5-methylthio-1-phosphopentene + H+ RIGHT (PROTON 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP) (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP)
LEFT CPD-8999 CPD-84
PYRIMSYN1-RXN 5-aminoimidazole ribonucleotide + S-adenosyl-L-methionine = hydroxymethylpyrimidine phosphate + 5'-deoxyadenosine + L-methionine RIGHT (AMINO-HYDROXYMETHYL-METHYL-PYR-P CH33ADO MET) (AMINO-HYDROXYMETHYL-METHYL-PYR-P)
LEFT (5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE S-ADENOSYLMETHIONINE) (5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE)
PSII-RXN 4 e- + O2 + 4 H+ -> 2 H2O RIGHT (WATER) (PROTON E- OXYGEN-MOLECULE)
LEFT (OXYGEN-MOLECULE PROTON E-) (WATER)
LUMAZINESYN-RXN 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione + L-3,4-dihydroxybutan-2-one-4-phosphate = 6,7-dimethyl-8-(1-D-ribityl)lumazine + phosphate + 2 H2O + H+ RIGHT (PROTON DIMETHYL-D-RIBITYL-LUMAZINE |Pi| WATER) (DIMETHYL-D-RIBITYL-LUMAZINE |Pi| WATER)
GCVMULTI-RXN glycine + tetrahydrofolate + NAD+ = ammonia + CO2 + 5,10-methylene-THF + NADH + H+ RIGHT (PROTON AMMONIA METHYLENE-THF CARBON-DIOXIDE NADH) (AMMONIA METHYLENE-THF CARBON-DIOXIDE NADH)
3 Reactions have differences in slot REACTION-DIRECTION between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PHOSPHOGLUCMUT-RXN α-D-glucose 1-phosphate = α-D-glucose 6-phosphate REVERSIBLE NIL
GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN α-D-glucose 6-phosphate = β-D-glucose-6-phosphate REVERSIBLE NIL
SPONTPRO-RXN L-glutamate γ-semialdehyde = (S)-1-pyrroline-5-carboxylate + H2O + H+ REVERSIBLE NIL
7 Reactions have differences in slot CANNOT-BALANCE? between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
RXN-8391 a Δ4-hexadecenoyl-[acp] + a malonyl-[acp] = a 3-oxo-petroslinoyl-[acp] + a holo-[acp] + CO2 NIL T
RXN-8052 S-(4-methylthiobutylhydroximoyl)-L-cysteine + H2O = 4-methylthiobutylhydroximate + pyruvate + ammonia + H+ NIL T
RXN-9189 2-oxohexa-4,5-cyclopropyl-5-enoate = MCPG T NIL
RXNQT-4301 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole = AMP + 4-methyl-5-(β-hydroxyethyl)thiazole phosphate NIL T
RXNQT-4300 glycine + L-cysteine + NAD+ = 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole + nicotinamide NIL T
RXN-9170 2-oxopenta-3,4-dienoate = 2-oxohexa-4,5-cyclopropyl-5-enoate T NIL
RXN-9167 2-oxobutanoate = 5-hydroxy-2-oxopentanoate T NIL
157 Reactions have differences in slot COMMON-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
RXN1F-20 ATP + protoporphyrin IX + Mg2+ + H2O = Mg-protoporphyrin + phosphate + ADP + 4 H+ Magnesium chelatase NIL
NAD-SYNTH-GLN-RXN ATP + nicotinate adenine dinucleotide + L-glutamine + H2O = L-glutamate + AMP + diphosphate + NAD+ + 2 H+ NAD(+) synthetase (glutamine-hydrolysing) NAD(+) synthase (glutamine-hydrolysing)
GMP-SYN-GLUT-RXN xanthosine-5-phosphate + L-glutamine + ATP + H2O = L-glutamate + guanosine-5'-phosphate + diphosphate + AMP + 3 H+ GMP synthetase (glutamine-hydrolysing) GMP synthase (glutamine-hydrolysing)
FGAMSYN-RXN ATP + 5'-phosphoribosyl-N-formylglycineamide + L-glutamine + H2O = L-glutamate + ADP + phosphate + 5-phosphoribosyl-N-formylglycineamidine + 2 H+ phosphoribosylformylglycinamidine synthetase Phosphoribosylformylglycinamidine synthase
ASNSYNB-RXN L-glutamine + L-aspartate + ATP + H2O = L-glutamate + L-asparagine + diphosphate + AMP + 2 H+ asparagine synthetase (glutamine-hydrolysing) Asparagine synthase (glutamine-hydrolysing)
6.3.5.7-RXN L-glutamine + L-glutamyl-tRNAGln + ATP = L-glutamate + L-glutaminyl-tRNAGln + phosphate + ADP glutaminyl-tRNA synthetase (glutamine-hydrolyzing) Glutaminyl-tRNA synthase (glutamine-hydrolyzing)
GMP-SYN-NH3-RXN ammonia + xanthosine-5-phosphate + ATP = AMP + diphosphate + guanosine-5'-phosphate + 2 H+ GMP synthetase GMP synthase
CTPSYN-RXN ATP + UTP + L-glutamine + H2O = ADP + phosphate + CTP + L-glutamate + 3 H+ CTP synthetase CTP synthase
ARGSUCCINSYN-RXN L-aspartate + L-citrulline + ATP = L-arginino-succinate + diphosphate + AMP + 2 H+ argininosuccinate synthetase Argininosuccinate synthase
ADENYLOSUCCINATE-SYNTHASE-RXN L-aspartate + inosine-5'-phosphate + GTP = adenylo-succinate + phosphate + GDP + 2 H+ adenylosuccinate synthetase Adenylosuccinate synthase
DETHIOBIOTIN-SYN-RXN CO2 + 7,8-diaminopelargonate + ATP = dethiobiotin + phosphate + ADP + 4 H+ dethiobiotin synthetase Dethiobiotin synthase
AIRS-RXN ATP + 5-phosphoribosyl-N-formylglycineamidine = ADP + phosphate + 5-aminoimidazole ribonucleotide + 2 H+ phosphoribosylformylglycinamidine cyclo-ligase Phosphoribosylformylglycinamidine cyclo-ligase
SAICARSYN-RXN ATP + 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate = ADP + phosphate + 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole + 2 H+ Phosphoribosylaminoimidazole-succinocarboxamide synthetase Phosphoribosylaminoimidazole-succinocarboxamide synthase
PANTOATE-BETA-ALANINE-LIG-RXN β-alanine + L-pantoate + ATP = (R)-pantothenate + diphosphate + AMP + 2 H+ Pantoate--β-alanine ligase Pantoate--beta-alanine ligase
GLUTATHIONE-SYN-RXN glycine + L-γ-glutamylcysteine + ATP = glutathione + phosphate + ADP + 2 H+ glutathione synthetase Glutathione synthase
FOLYLPOLYGLUTAMATESYNTH-RXN L-glutamate + ATP + tetrahydropteroyl-[γ-Glu](n) = ADP + phosphate + tetrahydropteroyl-[γ-Glu](n+1) folylpolyglutamate synthetase Folylpolyglutamate synthase
DIHYDROFOLATESYNTH-RXN L-glutamate + ATP + 7,8-dihydropteroate = phosphate + ADP + 7,8-dihydrofolate + H+ dihydrofolate synthetase Dihydrofolate synthase
RXN-7904 a fatty acid + ATP + coenzyme A = a fatty acyl CoA + diphosphate + AMP long-chain-fatty-acid--CoA ligase NIL
ACYLCOASYN-RXN a fatty acid + ATP + coenzyme A = a 2,3,4-saturated fatty acyl CoA + AMP + diphosphate 2,3,4-saturated fatty acyl-CoA synthetase Long-chain-fatty-acid--CoA ligase
ACETATE--COA-LIGASE-RXN acetate + ATP + coenzyme A = acetyl-CoA + diphosphate + AMP + H+ acetate--CoA ligase Acetate--CoA ligase
RXN490-3616 tRNAasn + L-aspartate + ATP = L-aspartyl-tRNAasn + diphosphate + AMP Aspartate--tRNA ligase Asparagine--tRNA ligase
APIGNAR-RXN naringenin chalcone = naringenin + H+ Naringenin chalcone isomerase Chalcone isomerase
IPPISOM-RXN isopentenyl diphosphate = dimethylallyl diphosphate Isopentenyl-diphosphate δ-isomerase Isopentenyl-diphosphate delta-isomerase
DARAB5PISOM-RXN D-arabinose 5-phosphate = D-ribulose-5-phosphate Arabinose-5-phosphate isomerase NIL
SIROHEME-FERROCHELAT-RXN sirohydrochlorin + Fe2+ + 6 H+ = siroheme Sirohydrochlorin ferrochelatase NIL
RXN-1403 indole-3-acetaldoxime = indole-3-acetonitrile + H2O indoleacetaldoxime dehydratase NIL
METHIONINE-GAMMA-LYASE-RXN L-methionine + H2O = methanethiol + ammonia + 2-oxobutanoate + H+ Methionine γ-lyase Methionine gamma-lyase
CYSTATHIONINE-BETA-LYASE-RXN L-cystathionine + H2O = ammonia + pyruvate + L-homocysteine + H+ Cystathionine β-lyase Cystathionine beta-lyase
UROGENIIISYN-RXN hydroxymethylbilane = uroporphyrinogen-III + H2O uroporphyrinogen-III synthase Uroporphyrinogen-III synthase
TIGLYLCOA-HYDROXY-RXN tiglyl-CoA + H2O = 2-methyl-3-hydroxybutyryl-CoA Tiglyl-CoA hydratase Enoyl-CoA hydratase
RXN1F-19 13(S)-hydroperoxylinolenate = 12,13(S)-epoxylinolenate + H2O hydroperoxide dehydratase NIL
RXN-9634 a (R)-3-hydroxystearoyl-[acp] = a trans-octadec-2-enoyl-[acp] + H2O 3-hydroxystearoyl-[acyl-carrier protein] dehydratase a 3-hydroxypalmitoyl-[acyl-carrier protein] dehydratase
RXN-9557 a (R)-3-hydroxy-cis-vaccenoyl-[acp] = a cis-vaccen-2-enoyl-[acp] + H2O 3-hydroxy-cis-vaccenoyl-[acyl-carrier protein] dehydratase a 3-hydroxypalmitoyl-[acyl-carrier protein] dehydratase
RXN-9553 a (R)-3-hydroxypetroselinoyl-[acp] = a petrosel-2-enoyl-[acp] + H2O 3-hydroxypetroselinoyl-[acyl-carrier protein] dehydratase a 3-hydroxypalmitoyl-[acyl-carrier protein] dehydratase
R313-RXN 3-cyanopyridine + H2O = nicotinamide 3-cyanopyridine hydratase Nitrile hydratase
R310-RXN acrylonitrile + H2O = acrylamide acrylonitrile hydratase Nitrile hydratase
R145-RXN 5-methylthioribulose-1-phosphate = 5-(methylthio)-2,3-dioxopentyl phosphate + H2O Methylthioribulose 1-phosphate dehydratase NIL
METHYLACYLYLCOA-HYDROXY-RXN methylacrylyl-CoA + H2O = 3-hydroxy-isobutyryl-CoA Methylacrylyl-CoA hydratase Enoyl-CoA hydratase
DIHYDROXYMETVALDEHYDRAT-RXN 2,3-dihydroxy-3-methylvalerate = 2-keto-3-methyl-valerate + H2O 2,3-Dihydroxy-3-methylvalerate dehydratase Dihydroxy-acid dehydratase
DIHYDRODIPICSYN-RXN pyruvate + L-aspartate-semialdehyde = L-2,3-dihydrodipicolinate + 2 H2O + H+ dihydrodipicolinate synthase Dihydrodipicolinate synthase
3-HYDROXYDECANOYL-ACP-DEHYDR-RXN a (3R)-3-hydroxyacyl-[acp] = a trans-Δ2-enoyl-acyl-[acp] + H2O 3-Hydroxyacyl-[acyl-carrier protein] dehydratase 3-hydroxydecanoyl-[acyl-carrier protein] dehydratase
ADCLY-RXN 4-amino-4-deoxychorismate = p-aminobenzoate + pyruvate + H+ Aminodeoxychorismate lyase NIL
IGPSYN-RXN 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate + H+ = indole-3-glycerol-phosphate + CO2 + H2O indole-3-glycerol-phosphate synthase Indole-3-glycerol-phosphate synthase
AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN L-tryptophan + H+ = CO2 + tryptamine Tryptophan decarboxylase Aromatic-L-amino-acid decarboxylase
CYTIDEAM-RXN deoxycytidine + H2O = deoxyuridine + ammonia Deoxycytidine deaminase Cytidine deaminase
R314-RXN nicotinamide + H2O = ammonia + nicotinate + H+ Nicotinamidase Amidase
R311-RXN acrylamide + H2O = ammonia + acrylate + H+ Acrylamidase Amidase
BETA-UREIDOPROPIONASE-RXN 3-ureidopropionate + H2O + H+ = ammonia + CO2 + β-alanine β-ureidopropionase Beta-ureidopropionase
RXN-6622 cysteinylglycine + H2O = L-cysteine + glycine NIL Membrane alanine aminopeptidase
TREHALA-RXN trehalose + H2O = 2 β-D-glucose α,α-trehalase Alpha,alpha-trehalase
RXN-2103 (1,4-α-D-galacturonosyl)(n+m) + H2O = (1,4-α-D-galacturonosyl)(m) + (1,4-α-D-galacturonosyl)(m) Polygalacturonase NIL
RXN-2043 a long-linear glucan + H2O = a short glucan + a short glucan Cellulase NIL
RXN-1827 (1,4-α-D-glucosyl)(n+1) + H2O = (1,4-α-D-glucosyl)(n-1) + α-maltose β-amylase beta-amylase
RXN-1825 a long-linear glucan + n H2O = n short glucans α-amylase alpha-amylase
RXN-1824 a large-branched glucan = a long-linear glucan pullulanase debranching enzyme
RXN-1823 starch + n H2O = a large-branched glucan α-amylase alpha-amylase
ALPHAGALACTOSID-RXN melibiose + H2O = β-D-glucose + β-D-galactose α-galactosidase Alpha-galactosidase
RXN-5647 phosphoryl-choline + H2O = choline + phosphate phosphoethanolamine/phosphocholine phosphatase NIL
AMP-DEPHOSPHORYLATION-RXN AMP + H2O = adenosine + phosphate AMP-5'-nucleotidase 5'-nucleotidase
RXN-2102 methylesterified 1,4-α-D-galacturonosyl + H2O = a homogalacturonan + methanol NIL pectin methylesterase
CDPDIGLYSYN-RXN CTP + a 1,2-diacylglycerol-3-phosphate = a CDP-diacylglycerol + diphosphate phosphatidate cytidylyltransferase Phosphatidate cytidylyltransferase
PRPPSYN-RXN ATP + D-ribose-5-phosphate = 5-phosphoribosyl 1-pyrophosphate + AMP + 2 H+ ribose-phosphate diphosphokinase Ribose-phosphate pyrophosphokinase
URKI-RXN uridine + GTP = uridine-5'-phosphate + GDP + H+ GTP:uridine 5'-phosphotransferase Uridine kinase
RXN-8443 nicotinate riboside + ATP = nicotinate mononucleotide + ADP + 2 H+ nicotinate riboside kinase NIL
RIBOFLAVINKIN-RXN riboflavin + ATP = ADP + FMN + 2 H+ ATP-dependent riboflavin kinase Riboflavin kinase
2.7.1.139-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,5)-tetrakisphosphate + ADP + 2 H+ Inositol-1,3,4-trisphosphate 5/6-kinase 1D-myo-inositol-trisphosphate 5-kinase
2.7.1.133-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,6)-tetrakisphosphate + ADP + 2 H+ Inositol-1,3,4-trisphosphate 5/6-kinase 1D-myo-inositol-trisphosphate 6-kinase
TYRAMINOTRANS-RXN 4-hydroxyphenylpyruvate + L-glutamate = L-tyrosine + 2-oxoglutarate Tyrosine transaminase Aromatic amino acid transferase
SERINE-GLYOXYLATE-AMINOTRANSFERASE-RXN glyoxylate + L-serine = hydroxypyruvate + glycine serine-glyoxylate transaminase Serine--glyoxylate aminotransferase
RXN-7737 tetrahydrodipicolinate + L-glutamate + H2O + H+ = L,L-diaminopimelate + 2-oxoglutarate LL-diaminopimelate aminotransferase NIL
PREPHENATE-TRANSAMINE-RXN prephenate + L-glutamate = L-arogenate + 2-oxoglutarate glutamate-prephenate aminotransferase Aromatic amino acid transferase
PHEAMINOTRANS-RXN phenylpyruvate + L-glutamate = L-phenylalanine + 2-oxoglutarate phenylalanine transaminase Aromatic amino acid transferase
PABASYN-RXN chorismate + L-glutamine = 4-amino-4-deoxychorismate + L-glutamate Aminodeoxychorismate synthase NIL
ORNITHINE-GLU-AMINOTRANSFORASE-RXN L-ornithine + 2-oxoglutarate = L-glutamate + L-glutamate γ-semialdehyde Ornithine--oxo-glutarate aminotransferase Ornithine--oxo-acid aminotransferase
BRANCHED-CHAINAMINOTRANSFERVAL-RXN L-valine + 2-oxoglutarate = L-glutamate + 2-oxoisovalerate Valine transaminase Branched-chain amino acid aminotransferase
BRANCHED-CHAINAMINOTRANSFERLEU-RXN L-leucine + 2-oxoglutarate = L-glutamate + 4-methyl-2-oxopentanoate Leucine transaminase Branched-chain amino acid aminotransferase
BRANCHED-CHAINAMINOTRANSFERILEU-RXN L-isoleucine + 2-oxoglutarate = L-glutamate + 2-keto-3-methyl-valerate Isoleucine transaminase Branched-chain amino acid aminotransferase
2.6.1.18-RXN malonate semialdehyde + L-alanine = β-alanine + pyruvate β-alanine--pyruvate aminotransferase Beta-alanine--pyruvate aminotransferase
RXN-8813 isopentenyl diphosphate + all-trans-geranyl-geranyl diphosphate = geranylfarnesyl diphosphate + diphosphate geranylfarnesyl-diphosphate synthase all-trans-hexaprenyl-diphosphate synthase
QUINOLINATE-SYNTHA-RXN α-iminosuccinate + dihydroxyacetone phosphate = quinolinate + phosphate + 2 H2O quinolinate synthase NIL
HEMEOSYN-RXN protoheme IX + all-trans-farnesyl diphosphate + H2O + 2 H+ = heme o + diphosphate heme o biosynthesis heme o biosynthesis
FARNESYLTRANSTRANSFERASE-RXN isopentenyl diphosphate + all-trans-farnesyl diphosphate = all-trans-geranyl-geranyl diphosphate + diphosphate geranylgeranyl-diphosphate synthase Farnesyltranstransferase
RXN-9104 UDP-D-xylose + [(1->4)-β-D-xylan](n) = [(1->4)-β-D-xylan](n+1) + uridine-5'-diphosphate 1,4-β-D-xylan synthase NIL
TREHALOSE6PSYN-RXN UDP-D-glucose + α-D-glucose 6-phosphate = uridine-5'-diphosphate + trehalose 6-phosphate + H+ α,α-trehalose-phosphate synthase (UDP-forming) Alpha,alpha-trehalose-phosphate synthase (UDP-forming)
RXN-9721 a monogalactosyldiacylgycerol + a β,β digalactosyldiacylglycerol = a trigalactosyldiacylglycerol + a 1,2-diacylglycerol β,β digalactosyldiacylglycerol galactosyltransferase NIL
RXN-8208 delphinidin 3-O-(6''-O-malonyl)-β-glucoside + UDP-D-glucose = delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + uridine-5'-diphosphate delphinidin 3',5'-O-glucosyltransferase NIL
RXN-4735 cis-zeatin + UDP-D-glucose = cis-zeatin-O-glucoside + uridine-5'-diphosphate + H+ Cis-zeatin O-β-D-glucosyltransferase NIL
RXN-1828 a long-linear glucan + α-D-glucose = a short glucan + a short glucan 4-α-glucanotransferase disproportionating enzyme
2.4.1.83-RXN dolichyl-phosphate + GDP-α-D-mannose = dolichyl β-D-mannosyl phosphate + GDP Dolichyl-phosphate β-D-mannosyltransferase Dolichyl-phosphate beta-D-mannosyltransferase
2.4.1.142-RXN (N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ Chitobiosyldiphosphodolichol β-mannosyltransferase Chitobiosyldiphosphodolichol alpha-mannosyltransferase
2.4.1.117-RXN dolichyl-phosphate + UDP-D-glucose = dolichyl β-D-glucosyl phosphate + uridine-5'-diphosphate Dolichyl-phosphate β-glucosyltransferase Dolichyl-phosphate beta-glucosyltransferase
MALSYN-RXN acetyl-CoA + glyoxylate + H2O = (S)-malate + coenzyme A + H+ malate synthase Malate synthase
RXN-9632 a palmitoyl-[acp] + malonyl-CoA = a 3-oxo-stearoyl-[acp] + CO2 + coenzyme A 3-oxo-stearoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-9539 a myristoyl-[acp] + a malonyl-[acp] = a 3-oxo-palmitoyl-[acp] + CO2 + a holo-[acp] 3-oxo-palmitoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-9531 a decanoyl-[acp] + a malonyl-[acp] = a 3-oxo-dodecanoyl-[acp] + CO2 + a holo-[acp] 3-oxo-dodecanoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-9527 an octanoyl-[acp] + a malonyl-[acp] = a 3-oxo-decanoyl-[acp] + CO2 + a holo-[acp] 3-oxo-decanoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-9523 a hexanoyl-[acp] + a malonyl-[acp] = a 3-oxo-octanoyl-[acp] + CO2 + a holo-[acp] 3-oxo-octanoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-9516 a butyryl-[acp] + a malonyl-[acp] = a 3-oxo-hexanoyl-[acp] + CO2 + a holo-[acp] 3-oxo-hexanoyl-[acyl-carrier protein] synthase 3-oxoacyl-[acyl-carrier protein] synthase
RXN-1381 a fatty acyl CoA + sn-glycerol-3-phosphate = a 1-acyl-sn-glycerol-3-phosphate + coenzyme A glycerol-3-phosphate O-acyltransferase NIL
METHYLACETOACETYLCOATHIOL-RXN 2-methylacetoacetyl-CoA + coenzyme A = propionyl-CoA + acetyl-CoA 2-methylacetoacetyl-CoA thiolase Acetyl-CoA C-acyltransferase
ACETOOHBUTSYN-RXN pyruvate + 2-oxobutanoate + H+ = 2-aceto-2-hydroxy-butyrate + CO2 2-aceto-2-hydroxy-butyrate synthase Acetolactate synthase
2TRANSKETO-RXN D-erythrose-4-phosphate + D-xylulose-5-phosphate = D-fructose-6-phosphate + D-glyceraldehyde-3-phosphate D-Fructose 6-phosphate:D-glyceraldehyde-3-phosphate glycolaldehyde transferase Transketolase
GLYOHMETRANS-RXN L-serine + tetrahydrofolate = glycine + 5,10-methylene-THF + H2O glycine hydroxymethyltransferase Glycine hydroxymethyltransferase
RXN-9281 3-nonaprenyl-4,5-dihydroxybenzoate + S-adenosyl-L-methionine = 3-nonaprenyl-4-hydroxy-5-methoxybenzoate + S-adenosyl-L-homocysteine + H+ nonaprenyldihydroxybenzoate methyltransferase Hexaprenyldihydroxybenzoate methyltransferase
RXN-1104 trans-caffeate + S-adenosyl-L-methionine = ferulate + S-adenosyl-L-homocysteine + 3 H+ Caffeate O-methyltransferase NIL
2.1.1.64-RXN 3-demethylubiquinol-9 + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + ubiquinol-9 3-Demethylubiquinone-9 3-O-methyltransferase NIL
PRODISULFREDUCT-A-RXN 2 glutathione + an oxidized glutaredoxin -> glutathione disulfide + a reduced glutaredoxin glutaredoxin reductase (glutathione) Protein-disulfide reductase (glutathione)
RXN-5061 2 an oxidized ferredoxin + 5-methyl-tetrahydrofolate = 2 a reduced ferredoxin + 5,10-methylene-THF + 2 H+ Methylenetetrahydrofolate reductase (ferredoxin) NIL
RXN-7183 (S)-1-pyrroline-5-carboxylate + NAD(P)+ + H2O = L-glutamate + NAD(P)H + H+ 1-pyrroline-5-carboxylate dehydrogenase NIL
1.5.1.20-RXN 5-methyl-tetrahydrofolate + NAD(P)+ = 5,10-methylene-THF + NAD(P)H + H+ Methylenetetrahydrofolate reductase (NADPH) 5,10-methylenetetrahydrofolate reductase (FADH)
L-ASPARTATE-OXID-RXN L-aspartate + O2 = α-iminosuccinate + hydrogen peroxide + H+ L-aspartate oxidase NIL
MEPROPCOA-FAD-RXN isobutyryl-CoA + FAD + H+ = methylacrylyl-CoA + FADH2 isobutyryl-CoA dehydrogenase 2-methylacyl-CoA dehydrogenase
DIHYDROOROTATE-DEHYDROGENASE-RXN (S)-dihydroorotate + a quinone = orotate + a hydroquinone dihydroorotate dehydrogenase Dihydroorotate dehydrogenase
RXN66-323 cholesterol + NADP+ = 7-dehydro-cholesterol + NADPH + H+ 7-dehydrocholesterol reductase NIL
RXN1F-10 chlorophyllide a + NADP+ = monovinyl protochlorophyllide a + NADPH + H+ Protochlorophyllide reductase NIL
RXN-9663 a palmitoyl-[acp] + NAD+ = a trans hexadecenoyl-[acp] + NADH + H+ trans hexadecenoyl-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9662 a myristoyl-[acp] + NAD+ = a trans tetradec-2-enoyl-[acp] + NADH + H+ trans tetradec-2-enoyl-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9661 a dodecanoyl-[acp] + NAD+ = a trans dodec-2-enoyl-[acp] + NADH + H+ trans dodec-2-enoyl-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9660 a decanoyl-[acp] + NAD+ = a trans-Δ2-decenoyl-[acp] + NADH + H+ trans-Δ2-decenoyl-[acp]-reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9659 an octanoyl-[acp] + NAD+ = a trans oct-2-enoyl-[acp] + NADH + H+ trans oct-2-enoyl-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9658 a hexanoyl-[acp] + NAD+ = a trans hex-2-enoyl-[acp] + NADH + H+ trans hex-2-enoyl-[acp]-reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9657 a crotonyl-[acp] + NADH + H+ = a butyryl-[acp] + NAD+ crotonyl-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADH)
RXN-9635 a stearoyl-[acp] + NAD+ = a trans-octadec-2-enoyl-[acp] + NADH + H+ trans-octadec-2-enoyl-[acyl-carrier-protein] reductase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-9554 a petroselinoyl-[acp] + NADP+ = a petrosel-2-enoyl-[acp] + NADPH Petrosel-2-enoyl-[acyl-carrier protein] reductase (NADPH, B-specific) Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
RXN-7741 primary fluorescent chlorophyll catabolite + NADP+ + H+ = red chlorophyll catabolite + NADPH Red chlorophyll catabolite reductase NIL
ENOYL-ACP-REDUCT-NADPH-RXN a 2,3,4-saturated fatty acyl-[acp] + NADP+ = a trans-Δ2-enoyl-acyl-[acp] + NADPH 2,3,4-saturated fatty acyl-[ACP] dehydrogenase Enoyl-[acyl-carrier protein] reductase (NADPH, B-specific)
ENOYL-ACP-REDUCT-NADH-RXN a 2,3,4-saturated fatty acyl-[acp] + NAD+ = a trans-Δ2-enoyl-acyl-[acp] + NADH + H+ 2,3,4-saturated-fatty-acid-[acp] reductase Enoyl-[acyl-carrier protein] reductase (NADH)
1.2.3.14-RXN abscisic aldehyde + H2O + O2 = (+)-abscisate + hydrogen peroxide + H+ Abscisic-aldehyde oxidase NIL
N-ACETYLGLUTPREDUCT-RXN N-acetyl-L-glutamate 5-semialdehyde + phosphate + NADP+ = N-acetylglutamyl-phosphate + NADPH + H+ N-acetyl-γ-glutamyl-phosphate reductase N-acetyl-gamma-glutamyl-phosphate reductase
ISPH2-RXN isopentenyl diphosphate + NAD(P)+ + H2O = 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + NAD(P)H + H+ 4-hydroxy-3-methylbut-2-enyl diphosphate reductase NIL
RXN-7903 a stearoyl-[acp] + a reduced ferredoxin + O2 = an oleoyl-[acp] + an oxidized ferredoxin + 2 H2O NIL stearoyl-ACP desaturase
ETHYL-RXN L-ascorbate + 1-aminocyclopropane-1-carboxylate + O2 + H+ = ethylene + L-dehydro-ascorbate + hydrogen cyanide + CO2 + 2 H2O aminocyclopropanecarboxylate oxidase NIL
RXN-1402 L-tryptophan + 2 NADPH + 2 O2 + 2 H+ = indole-3-acetaldoxime + CO2 + 2 NADP+ + 3 H2O L-tryptophan N-monooxygenase NIL
RXN-7740 pheophorbide a + NADPH + O2 = red chlorophyll catabolite + NADP+ + H+ Pheophorbide a oxygenase NIL
RXN1F-170 gibberellin A20 + 2-oxoglutarate + O2 = gibberellin A1 + succinate + CO2 gibberellin 3β-dioxygenase Gibberellin 3-beta-dioxygenase
RXN1F-168 GA44 + 2-oxoglutarate + O2 = GA19 + succinate + CO2 + H+ gibberellin-44 dioxygenase NIL
RXN-115 gibberellin A1 + 2-oxoglutarate + O2 = gibberellin A8 + succinate + CO2 NIL Gibberellin 2-beta-dioxygenase
RXN-7677 7-hydroxy-chlorophyllide a + NADPH + O2 + H+ = chlorophyllide b + NADP+ + 2 H2O Chlorophyllide-a oxygenase NIL
RXN-7676 chlorophyllide a + NADPH + O2 + 2 H+ = 7-hydroxy-chlorophyllide a + NADP+ + H2O Chlorophyllide-a oxygenase NIL
R147-RXN 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + O2 -> 2-oxo-4-methylthiobutanoate + formate + H+ Acireductone dioxygenase (Fe(2+)-requiring) NIL
GLUTATHIONE-PEROXIDASE-RXN hydrogen peroxide + 2 glutathione = glutathione disulfide + 2 H2O glutathione peroxidase Glutathione peroxidase
RXN-9633 a (R)-3-hydroxystearoyl-[acp] + NADP+ = a 3-oxo-stearoyl-[acp] + NADPH + H+ 3-oxo-stearoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9556 a (R)-3-hydroxy-cis-vaccenoyl-[acp] + NADP+ = a 3-oxo-cis-vaccenoyl-[acp] + NADPH + H+ 3-oxo-cis-vaccenoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9552 a 3-oxo-petroslinoyl-[acp] + NADP+ = a (R)-3-hydroxypetroselinoyl-[acp] + NADPH + H+ 3-oxo-petroslinoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9540 an (R)-3-hydroxypalmitoyl-[acp] + NADP+ = a 3-oxo-palmitoyl-[acp] + NADPH + H+ 3-oxo-palmitoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9536 an (R)-3-hydroxymyristoyl-[acp] + NADP+ = a 3-oxo-meristoyl-[acp] + NADPH + H+ 3-oxo-meristoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9532 an (R)-3-hydroxydodecanoyl-[acp] + NADP+ = a 3-oxo-dodecanoyl-[acp] + NADPH + H+ 3-oxo-dodecanoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9528 an (R)-3-hydroxydecanoyl-[acp] + NADP+ = a 3-oxo-decanoyl-[acp] + NADPH + H+ 3-oxo-decanoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9524 an (R)-3-hydroxyoctanoyl-[acp] + NADP+ = a 3-oxo-octanoyl-[acp] + NADPH + H+ 3-oxo-octanoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9518 an (R)-3-hydroxyhexanoyl-[acp] + NADP+ = a 3-oxo-hexanoyl-[acp] + NADPH + H+ 3-hydroxyhexanoyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-9514 an acetoacetyl-[acp] + NADPH + H+ = an (R)-3-hydroxybutanoyl-[acp] + NADP+ acetoacetyl-[acyl-carrier protein] reductase 3-oxoacyl-[acyl-carrier protein] reductase
RXN-7968 shikimate + NAD(P)+ = 3-dehydro-shikimate + NAD(P)H + H+ quinate/shikimate dehydrogenase NIL
RXN-7698 a (3R)-3-hydroxyacyl-CoA + NADP+ = 3-oxoacyl-CoA + NADPH + H+ Acetoacetyl-CoA reductase NIL
RXN-2602 coniferyl alcohol + NADP+ = coniferaldehyde + NADPH + H+ coniferyl-alcohol dehydrogenase NIL
HISTALDEHYD-RXN histidinal + NAD+ + H2O = L-histidine + NADH + 2 H+ Histidinal dehydrogenase Histidinol dehydrogenase
ACETOOHBUTREDUCTOISOM-RXN 2-aceto-2-hydroxy-butyrate + NADPH + H+ = 2,3-dihydroxy-3-methylvalerate + NADP+ 2,3-dihydroxy-3-methylvalerate dehydrogenase (isomerizing) Ketol-acid reductoisomerase
RXN-8209 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + UDP-D-glucose = ternatin C5 + uridine-5'-diphosphate + 2 H+ delphinidin 3',5'-O-glucosyltransferase NIL
50 Reactions have differences in slot EC-NUMBER between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
RXN0-5055 acetyl-CoA + a carboxylated-biotinylated-BCCP = malonyl-CoA + a biotinylated BCCP (dimer) 6.4.1.2 NIL
RXN-8916 ethiin + H2O = ethylsulfenate + pyruvate + ammonia + H+ 4.4.1.4 4.4.1.-
RXN-8909 isoalliin + H2O = 1-propenylsulfenate + pyruvate + ammonia + H+ 4.4.1.4 4.4.1.-
PHENYLALANINE-AMMONIA-LYASE-RXN L-phenylalanine = ammonia + trans-cinnamate + H+ 4.3.1.24 4.3.1.5
RXN-9310 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate = (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate + pyruvate + H+ 4.2.99.20 NIL
RXN-9553 a (R)-3-hydroxypetroselinoyl-[acp] = a petrosel-2-enoyl-[acp] + H2O 4.2.1.- NIL
R145-RXN 5-methylthioribulose-1-phosphate = 5-(methylthio)-2,3-dioxopentyl phosphate + H2O 4.2.1.109 NIL
3-HYDROXYDECANOYL-ACP-DEHYDR-RXN a (3R)-3-hydroxyacyl-[acp] = a trans-Δ2-enoyl-acyl-[acp] + H2O 4.2.1.59 4.2.1.60
DIOHBUTANONEPSYN-RXN D-ribulose-5-phosphate = formate + L-3,4-dihydroxybutan-2-one-4-phosphate + H+ 4.1.99.12 NIL
SEDOBISALDOL-RXN dihydroxyacetone phosphate + D-erythrose-4-phosphate = D-sedoheptulose-1,7-bisphosphate 4.1.2.- 4.1.2.13
CYTIDEAM-RXN deoxycytidine + H2O = deoxyuridine + ammonia 3.5.4.14 3.5.4.5
RXN-8441 nicotinamide riboside + H2O = D-ribose + nicotinamide 3.2.2.- 3.2.2.1
RXN-5985 9-mercaptodethiobiotin = biotin + 2 H+ 2.8.1.6 NIL
RXN-7162 D-myo-inositol (1,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ 2.7.1.151 2.7.1.-
PNKIN-RXN ATP + pyridoxine = ADP + pyridoxine-5'-phosphate + 2 H+ 2.7.1.- 2.7.1.35
2.7.1.139-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,5)-tetrakisphosphate + ADP + 2 H+ 2.7.1.159 2.7.1.134
2.7.1.133-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,6)-tetrakisphosphate + ADP + 2 H+ 2.7.1.159 2.7.1.134
PHEAMINOTRANS-RXN phenylpyruvate + L-glutamate = L-phenylalanine + 2-oxoglutarate 2.6.1.57 2.6.1.5
PABASYN-RXN chorismate + L-glutamine = 4-amino-4-deoxychorismate + L-glutamate 2.6.1.85 6.3.5.8
QUINOLINATE-SYNTHA-RXN α-iminosuccinate + dihydroxyacetone phosphate = quinolinate + phosphate + 2 H2O 2.5.1.72 NIL
RXN-8442 nicotinate + D-ribulose-1-phosphate + H+ = nicotinate riboside + phosphate 2.4.2.- 2.4.2.1
RXN-8208 delphinidin 3-O-(6''-O-malonyl)-β-glucoside + UDP-D-glucose = delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + uridine-5'-diphosphate 2.4.1.- 2.4.1.238
2.5.1.64-RXN isochorismate + 2-oxoglutarate + 2 H+ = 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate + CO2 2.2.1.9 2.5.1.64
MMUM-RXN S-methyl-L-methionine + L-homocysteine = 2 L-methionine + H+ 2.1.1.10 2.1.1.-
PRODISULFREDUCT-A-RXN 2 glutathione + an oxidized glutaredoxin -> glutathione disulfide + a reduced glutaredoxin 1.8.4.2 NIL
RXN-8244 N-methylputrescine + H2O + O2 = N-methylaminobutanal + ammonia + hydrogen peroxide + H+ 1.4.3.22 1.4.3.6
RXN-6381 1,3-diaminopropane + H2O + O2 = 3-aminopropanal + ammonia + hydrogen peroxide + H+ 1.4.3.22 1.4.3.6
RXN-1401 tryptamine + H2O + O2 = ammonia + indole acetaldehyde + hydrogen peroxide + H+ 1.4.3.21 1.4.3.6
L-ASPARTATE-OXID-RXN L-aspartate + O2 = α-iminosuccinate + hydrogen peroxide + H+ 1.4.3.16 1.4.3.-
AMINEPHEN-RXN phenylethylamine + O2 + H2O = phenylacetaldehyde + ammonia + hydrogen peroxide + H+ 1.4.3.21 1.4.3.6
RXN1F-10 chlorophyllide a + NADP+ = monovinyl protochlorophyllide a + NADPH + H+ 1.3.1.33 NIL
RXN-9724 pelargonidin + 3 H+ = epiafzelechin 1.3.1.77 NIL
RXN-9723 delphinidin + 5 H+ = epigallocatechin 1.3.1.77 NIL
RXN-9554 a petroselinoyl-[acp] + NADP+ = a petrosel-2-enoyl-[acp] + NADPH 1.3.1.- NIL
RXN-7741 primary fluorescent chlorophyll catabolite + NADP+ + H+ = red chlorophyll catabolite + NADPH 1.3.1.80 1.-.-.-
RXN-2122 18-oxo-oleate + NADP+ + H2O = octadecenedioate + NADPH + 2 H+ 1.2.1.- 1.1.1.-
RXN0-882 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + 2 an oxidized ferredoxin + H2O = 2-C-methyl-D-erythritol-2,4-cyclodiphosphate + 2 a reduced ferredoxin 1.17.7.1 1.17.4.3
RXN0-748 GDP + a reduced NrdH glutaredoxin-like protein = 2'-deoxyguanosine-5'-diphosphate + an oxidized NrdH glutaredoxin-like protein + H2O 1.17.4.- NIL
RXN0-747 ADP + a reduced NrdH glutaredoxin-like protein = 2'-deoxyadenosine-5'-diphosphate + an oxidized NrdH glutaredoxin-like protein + H2O 1.17.4.- NIL
RXN-9720 gallocatechin + NADP+ + H2O = leucodelphinidin + NADPH + H+ 1.17.1.3 NIL
RXN-7921 eriodictyol + NADPH + O2 + H+ = 3',4',5'-pentahydroxyflavanone + NADP+ + H2O 1.14.13.88 1.14.13.-
RXN-7782 dihydrokaempferol + 2 NADPH + 2 O2 + 2 H+ = dihydromyricetin + 2 NADP+ + 2 H2O 1.14.13.88 1.14.13.-
RXN-7740 pheophorbide a + NADPH + O2 = red chlorophyll catabolite + NADP+ + H+ 1.14.12.20 1.-.-.-
RXN1F-93 dihydrokaempferol + 2-oxoglutarate + O2 = kaempferol + succinate + CO2 + H2O 1.14.11.23 NIL
RXN-527 trans dihydroquercetin + 2-oxoglutarate + O2 = a quercetin + succinate + CO2 + H2O 1.14.11.23 NIL
RXN-7677 7-hydroxy-chlorophyllide a + NADPH + O2 + H+ = chlorophyllide b + NADP+ + 2 H2O 1.13.12.14 NIL
RXN-7676 chlorophyllide a + NADPH + O2 + 2 H+ = 7-hydroxy-chlorophyllide a + NADP+ + H2O 1.13.12.14 NIL
RXN-7678 7-hydroxy-chlorophyll a + NAD(P)+ = chlorophyll b + NAD(P)H + H+ 1.1.1.294 NIL
RXN-2602 coniferyl alcohol + NADP+ = coniferaldehyde + NADPH + H+ 1.1.1.194 1.1.1.195
RXN-8209 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + UDP-D-glucose = ternatin C5 + uridine-5'-diphosphate + 2 H+ 2.4.1.- NIL
2 Reactions have differences in slot SPONTANEOUS? between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
RXN-9347 ubiquinol-9 + an oxidized electron acceptor = ubiquinone-9 + a reduced electron acceptor NIL T
RXN-6201 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate + H+ = S-allantoin + CO2 NIL T
1 Reactions have differences in slot STD-REDUCTION-POTENTIAL between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PSII-RXN 4 e- + O2 + 4 H+ -> 2 H2O 0 NIL
680 Reactions have differences in slot OFFICIAL-EC? between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
RXN-8153 8'-hydroxyabscisate -> phaseic acid NIL NIL
RXN-4545 cis-prenyl-tRNA = cis-zeatin riboside monophosphate NIL NIL
RXN-4544 prenyl-tRNA = cis-prenyl-tRNA NIL NIL
THIOREDOXIN-RXN an oxidized thioredoxin + 2 e- = a reduced thioredoxin NIL NIL
RXN1F-20 ATP + protoporphyrin IX + Mg2+ + H2O = Mg-protoporphyrin + phosphate + ADP + 4 H+ NIL T
METHYLCROTONYL-COA-CARBOXYLASE-RXN ATP + 3-methylcrotonyl-CoA + bicarbonate = ADP + phosphate + 3-methylglutaconyl-CoA + 2 H+ NIL T
ACETYL-COA-CARBOXYLTRANSFER-RXN ATP + acetyl-CoA + bicarbonate = malonyl-CoA + phosphate + ADP + 2 H+ NIL T
NAD-SYNTH-GLN-RXN ATP + nicotinate adenine dinucleotide + L-glutamine + H2O = L-glutamate + AMP + diphosphate + NAD+ + 2 H+ NIL T
GMP-SYN-GLUT-RXN xanthosine-5-phosphate + L-glutamine + ATP + H2O = L-glutamate + guanosine-5'-phosphate + diphosphate + AMP + 3 H+ NIL T
FGAMSYN-RXN ATP + 5'-phosphoribosyl-N-formylglycineamide + L-glutamine + H2O = L-glutamate + ADP + phosphate + 5-phosphoribosyl-N-formylglycineamidine + 2 H+ NIL T
ASNSYNB-RXN L-glutamine + L-aspartate + ATP + H2O = L-glutamate + L-asparagine + diphosphate + AMP + 2 H+ NIL T
6.3.5.7-RXN L-glutamine + L-glutamyl-tRNAGln + ATP = L-glutamate + L-glutaminyl-tRNAGln + phosphate + ADP NIL T
GMP-SYN-NH3-RXN ammonia + xanthosine-5-phosphate + ATP = AMP + diphosphate + guanosine-5'-phosphate + 2 H+ NIL T
GLYRIBONUCSYN-RXN 5-phospho-β-D-ribosyl-amine + ATP + glycine = ADP + phosphate + 5-phospho-ribosyl-glycineamide + 2 H+ NIL T
FORMATETHFLIG-RXN ATP + formate + tetrahydrofolate = ADP + phosphate + 10-formyl-tetrahydrofolate + H+ NIL T
CTPSYN-RXN ATP + UTP + L-glutamine + H2O = ADP + phosphate + CTP + L-glutamate + 3 H+ NIL T
ARGSUCCINSYN-RXN L-aspartate + L-citrulline + ATP = L-arginino-succinate + diphosphate + AMP + 2 H+ NIL T
ADENYLOSUCCINATE-SYNTHASE-RXN L-aspartate + inosine-5'-phosphate + GTP = adenylo-succinate + phosphate + GDP + 2 H+ NIL T
6.3.4.16-RXN ammonia + CO2 + 2 ATP + H2O = phosphate + carbamoyl-phosphate + 2 ADP + 4 H+ NIL T
DETHIOBIOTIN-SYN-RXN CO2 + 7,8-diaminopelargonate + ATP = dethiobiotin + phosphate + ADP + 4 H+ NIL T
AIRS-RXN ATP + 5-phosphoribosyl-N-formylglycineamidine = ADP + phosphate + 5-aminoimidazole ribonucleotide + 2 H+ NIL T
5-FORMYL-THF-CYCLO-LIGASE-RXN ATP + 5-formyl-tetrahydrofolate + H+ = 5,10-methenyltetrahydrofolate + ADP + phosphate NIL T
SAICARSYN-RXN ATP + 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate = ADP + phosphate + 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole + 2 H+ NIL T
PANTOATE-BETA-ALANINE-LIG-RXN β-alanine + L-pantoate + ATP = (R)-pantothenate + diphosphate + AMP + 2 H+ NIL T
P-PANTOCYSLIG-RXN D-4'-phosphopantothenate + L-cysteine + CTP = R-4'-phosphopantothenoyl-L-cysteine + diphosphate + CMP + H+ NIL T
GLUTCYSLIG-RXN L-cysteine + L-glutamate + ATP = L-γ-glutamylcysteine + phosphate + ADP + 2 H+ NIL T
GLUTATHIONE-SYN-RXN glycine + L-γ-glutamylcysteine + ATP = glutathione + phosphate + ADP + 2 H+ NIL T
FOLYLPOLYGLUTAMATESYNTH-RXN L-glutamate + ATP + tetrahydropteroyl-[γ-Glu](n) = ADP + phosphate + tetrahydropteroyl-[γ-Glu](n+1) NIL T
DIHYDROFOLATESYNTH-RXN L-glutamate + ATP + 7,8-dihydropteroate = phosphate + ADP + 7,8-dihydrofolate + H+ NIL T
NAD-SYNTH-NH3-RXN ammonia + ATP + nicotinate adenine dinucleotide = AMP + diphosphate + NAD+ + H+ NIL T
GLUTAMINESYN-RXN ammonia + L-glutamate + ATP = L-glutamine + ADP + phosphate + H+ NIL T
SUCCCOASYN-RXN succinate + ATP + coenzyme A = succinyl-CoA + ADP + phosphate + H+ NIL T
RXN-9644 oleate + ATP + coenzyme A = oleoyl-CoA + AMP + diphosphate + H+ NIL NIL
RXN-7904 a fatty acid + ATP + coenzyme A = a fatty acyl CoA + diphosphate + AMP T NIL
RXN-1126 trans-caffeate + ATP + coenzyme A = caffeoyl-CoA + AMP + diphosphate + 3 H+ NIL T
PROPIONATE--COA-LIGASE-RXN propionate + ATP + coenzyme A = propionyl-CoA + diphosphate + AMP + H+ NIL T
ACYLCOASYN-RXN a fatty acid + ATP + coenzyme A = a 2,3,4-saturated fatty acyl CoA + AMP + diphosphate NIL T
ACETATE--COA-LIGASE-RXN acetate + ATP + coenzyme A = acetyl-CoA + diphosphate + AMP + H+ NIL T
4-COUMARATE--COA-LIGASE-RXN 4-coumarate + ATP + coenzyme A = 4-coumaroyl-CoA + AMP + diphosphate + H+ T NIL
VALINE--TRNA-LIGASE-RXN tRNAval + L-valine + ATP = L-valyl-tRNAval + diphosphate + AMP NIL T
TYROSINE--TRNA-LIGASE-RXN L-tyrosine + tRNAtyr + ATP = L-tyrosyl-tRNAtyr + diphosphate + AMP NIL T
TRYPTOPHAN--TRNA-LIGASE-RXN ATP + tRNAtrp + L-tryptophan = AMP + diphosphate + L-tryptophanyl-tRNAtrp NIL T
THREONINE--TRNA-LIGASE-RXN tRNAthr + L-threonine + ATP = L-threonyl-tRNAthr + diphosphate + AMP NIL T
SERINE--TRNA-LIGASE-RXN tRNAser + L-serine + ATP = L-seryl-tRNAser + diphosphate + AMP NIL T
PROLINE--TRNA-LIGASE-RXN L-proline + tRNApro + ATP = L-prolyl-tRNApro + diphosphate + AMP NIL T
PHENYLALANINE--TRNA-LIGASE-RXN tRNAphe + L-phenylalanine + ATP = L-phenylalanyl-tRNAphe + diphosphate + AMP NIL T
METHIONINE--TRNA-LIGASE-RXN tRNAmet + L-methionine + ATP = L-methionyl-tRNAmet + diphosphate + AMP NIL T
LYSINE--TRNA-LIGASE-RXN tRNAlys + L-lysine + ATP = L-lysyl-tRNAlys + diphosphate + AMP NIL T
LEUCINE--TRNA-LIGASE-RXN L-leucine + tRNAleu + ATP = L-leucyl-tRNAleu + diphosphate + AMP NIL T
ISOLEUCINE--TRNA-LIGASE-RXN tRNAile + L-isoleucine + ATP = L-isoleucyl-tRNAile + diphosphate + AMP NIL T
HISTIDINE--TRNA-LIGASE-RXN tRNAhis + L-histidine + ATP = L-histidyl-tRNAhis + diphosphate + AMP NIL T
GLYCINE--TRNA-LIGASE-RXN tRNAgly + glycine + ATP = glycyl-tRNAgly + diphosphate + AMP NIL T
GLUTAMINE--TRNA-LIGASE-RXN tRNAgln + L-glutamine + ATP = L-glutaminyl-tRNAgln + diphosphate + AMP NIL T
GLURS-RXN tRNAGlu + L-glutamate + ATP = L-glutamyl-tRNAGlu + diphosphate + AMP NIL T
CYSTEINE--TRNA-LIGASE-RXN tRNAcys + L-cysteine + ATP = L-cysteinyl-tRNAcys + diphosphate + AMP NIL T
ASPARTATE--TRNA-LIGASE-RXN tRNAasp + L-aspartate + ATP = L-aspartyl-tRNAasp + diphosphate + AMP NIL T
ASPARAGINE--TRNA-LIGASE-RXN tRNAasn + L-asparagine + ATP = L-asparaginyl-tRNAasn + diphosphate + AMP NIL T
ARGININE--TRNA-LIGASE-RXN tRNAarg + L-arginine + ATP = L-arginyl-tRNAarg + diphosphate + AMP NIL T
ALANINE--TRNA-LIGASE-RXN tRNAala + L-alanine + ATP = L-alanyl-tRNAala + diphosphate + AMP NIL T
MYO-INOSITOL-1-PHOSPHATE-SYNTHASE-RXN D-glucose-6-phosphate = D-myo-inositol (3)-monophosphate NIL T
CYCLOEUCALENOL-CYCLOISOMERASE-RXN cycloeucalenol = obtusifoliol NIL T
CHORISMATEMUT-RXN chorismate = prephenate NIL T
GSAAMINOTRANS-RXN glutamate-1-semialdehyde = 5-amino-levulinate NIL T
PHOSPHOGLUCMUT-RXN α-D-glucose 1-phosphate = α-D-glucose 6-phosphate NIL T
PHOSMANMUT-RXN α-D-mannose 1-phosphate = D-mannose-6-phosphate NIL T
PHOSACETYLGLUCOSAMINEMUT-RXN N-acetyl-glucosamine-1-phosphate = N-acetyl-D-glucosamine-6-phosphate NIL T
RXN1F-155 violaxanthin = trans-neoxanthin T NIL
ALLENE-OXIDE-CYCLASE-RXN 12,13(S)-epoxylinolenate = 12-oxo-cis-10,15-phytodienoate NIL T
RXN-4161 4α-methylfecosterol = 24-methylenelophenol NIL T
IPPISOM-RXN isopentenyl diphosphate = dimethylallyl diphosphate NIL T
XYLISOM-RXN D-xylose = D-xylulose NIL T
TRIOSEPISOMERIZATION-RXN D-glyceraldehyde-3-phosphate = dihydroxyacetone phosphate NIL T
PRAISOM-RXN N-(5'-phosphoribosyl)-anthranilate = 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate NIL T
DARAB5PISOM-RXN D-arabinose 5-phosphate = D-ribulose-5-phosphate NIL NIL
5.3.1.23-RXN 5-methylthioribose-1-phosphate = 5-methylthioribulose-1-phosphate NIL T
UDPGLUCEPIM-RXN UDP-D-glucose = UDP-D-galactose NIL T
UDP-GLUCURONATE-4-EPIMERASE-RXN UDP-D-glucuronate = UDP-D-galacturonate NIL T
UDP-ARABINOSE-4-EPIMERASE-RXN UDP-L-arabinose = UDP-D-xylose NIL T
GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN α-D-glucose 6-phosphate = β-D-glucose-6-phosphate NIL T
DIAMINOPIMEPIM-RXN L,L-diaminopimelate = meso-diaminopimelate NIL T
RXN-9172 3-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate = 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate NIL NIL
SIROHEME-FERROCHELAT-RXN sirohydrochlorin + Fe2+ + 6 H+ = siroheme NIL T
RXN-1403 indole-3-acetaldoxime = indole-3-acetonitrile + H2O NIL T
PROTOHEMEFERROCHELAT-RXN protoporphyrin IX + Fe2+ = protoheme IX + 2 H+ NIL T
RXN0-302 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol = 2-C-methyl-D-erythritol-2,4-cyclodiphosphate + CMP T NIL
RXN-8916 ethiin + H2O = ethylsulfenate + pyruvate + ammonia + H+ NIL NIL
RXN-8909 isoalliin + H2O = 1-propenylsulfenate + pyruvate + ammonia + H+ NIL NIL
RXN-8898 alliin = allylsulfenate + 2-aminoacrylate + H+ NIL NIL
METHIONINE-GAMMA-LYASE-RXN L-methionine + H2O = methanethiol + ammonia + 2-oxobutanoate + H+ NIL T
L-3-CYANOALANINE-SYNTHASE-RXN L-cysteine + hydrogen cyanide = hydrogen sulfide + 3-cyano-L-alanine + H+ NIL T
GLYOXI-RXN S-lactoyl-glutathione = methylglyoxal + glutathione NIL T
CYSTATHIONINE-BETA-LYASE-RXN L-cystathionine + H2O = ammonia + pyruvate + L-homocysteine + H+ NIL T
4.4.1.14-RXN S-adenosyl-L-methionine = S-methyl-5'-thioadenosine + 1-aminocyclopropane-1-carboxylate + H+ NIL T
ARGSUCCINLYA-RXN L-arginino-succinate = L-arginine + fumarate NIL T
AMPSYN-RXN adenylo-succinate = fumarate + AMP NIL T
AICARSYN-RXN 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole = fumarate + aminoimidazole carboxamide ribonucleotide NIL T
RXN-9310 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate = (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate + pyruvate + H+ T NIL
THRESYN-RXN O-phospho-L-homoserine + H2O = phosphate + L-threonine NIL T
RXN-8618 geranyl-diphosphate + H2O = geraniol + diphosphate NIL NIL
CHORISMATE-SYNTHASE-RXN 5-enolpyruvyl-shikimate-3-phosphate = phosphate + chorismate NIL T
4.2.3.19-RXN ent-copalyl diphosphate = diphosphate + ent-kaur-16-ene NIL T
3-DEHYDROQUINATE-SYNTHASE-RXN 3-deoxy-D-arabino-heptulosonate-7-phosphate = 3-dehydroquinate + phosphate NIL T
UROGENIIISYN-RXN hydroxymethylbilane = uroporphyrinogen-III + H2O NIL T
UDP-GLUCOSE-46-DEHYDRATASE-RXN UDP-D-glucose = UDP-4-dehydro-6-deoxy-D-glucose + H2O NIL T
TIGLYLCOA-HYDROXY-RXN tiglyl-CoA + H2O = 2-methyl-3-hydroxybutyryl-CoA NIL T
RXN1F-19 13(S)-hydroperoxylinolenate = 12,13(S)-epoxylinolenate + H2O T NIL
R145-RXN 5-methylthioribulose-1-phosphate = 5-(methylthio)-2,3-dioxopentyl phosphate + H2O T YES
PORPHOBILSYNTH-RXN 2 5-amino-levulinate = porphobilinogen + 2 H2O + H+ NIL T
METHYLGLUTACONYL-COA-HYDRATASE-RXN (S)-3-hydroxy-3-methylglutaryl-CoA = 3-methylglutaconyl-CoA + H2O NIL T
IMIDPHOSDEHYD-RXN D-erythro-imidazole-glycerol-phosphate = imidazole acetol-phosphate + H2O NIL T
FUMHYDR-RXN (S)-malate = fumarate + H2O NIL T
DIHYDROXYMETVALDEHYDRAT-RXN 2,3-dihydroxy-3-methylvalerate = 2-keto-3-methyl-valerate + H2O NIL T
DIHYDROXYISOVALDEHYDRAT-RXN 2,3-dihydroxy-isovalerate = 2-oxoisovalerate + H2O NIL T
DIHYDRODIPICSYN-RXN pyruvate + L-aspartate-semialdehyde = L-2,3-dihydrodipicolinate + 2 H2O + H+ NIL T
CARBOXYCYCLOHEXADIENYL-DEHYDRATASE-RXN L-arogenate + H+ = CO2 + L-phenylalanine + H2O NIL T
ACONITATEHYDR-RXN cis-aconitate + H2O = D-threo-isocitrate NIL T
ACONITATEDEHYDR-RXN citrate = cis-aconitate + H2O NIL T
3-HYDROXBUTYRYL-COA-DEHYDRATASE-RXN (R)-3-hydroxybutanoyl-CoA = crotonyl-CoA + H2O NIL T
3-DEHYDROQUINATE-DEHYDRATASE-RXN 3-dehydroquinate = 3-dehydro-shikimate + H2O NIL T
3-CYANOALANINE-HYDRATASE-RXN L-asparagine = 3-cyano-L-alanine + H2O + H+ NIL T
ISOCIT-CLEAV-RXN D-threo-isocitrate = glyoxylate + succinate NIL T
HYDROXYMETHYLGLUTARYL-COA-LYASE-RXN (S)-3-hydroxy-3-methylglutaryl-CoA = acetoacetate + acetyl-CoA NIL T
ANTHRANSYN-RXN chorismate + L-glutamine = anthranilate + L-glutamate + pyruvate + H+ NIL T
ADCLY-RXN 4-amino-4-deoxychorismate = p-aminobenzoate + pyruvate + H+ NIL T
THREONINE-ALDOLASE-RXN L-threonine = acetaldehyde + glycine NIL T
H2NEOPTERINALDOL-RXN 7,8-dihydro-D-neopterin = glycolaldehyde + 6-hydroxymethyl-7,8-dihydropterin NIL T
F16ALDOLASE-RXN fructose-1,6-bisphosphate = dihydroxyacetone phosphate + D-glyceraldehyde-3-phosphate NIL T
UROGENDECARBOX-RXN uroporphyrinogen-III + 4 H+ = coproporphyrinogen III + 4 CO2 NIL T
UDP-GLUCURONATE-DECARBOXYLASE-RXN UDP-D-glucuronate + H+ = UDP-D-xylose + CO2 NIL T
SAMDECARB-RXN S-adenosyl-L-methionine + H+ = CO2 + S-adenosyl-L-methioninamine NIL T
RXN-961 D-ribulose-1,5-bisphosphate + O2 = 2-phosphoglycolate + 3-phospho-D-glycerate + 2 H+ NIL T
RXN-9174 2-oxo-3-carboxy-4,5-cyclopropylhex-5-enoate + H+ = MCPP + CO2 NIL NIL
PHOSPHASERDECARB-RXN an L-1-phosphatidylserine = an L-1-phosphatidyl-ethanolamine + CO2 NIL T
PEPCARBOXYKIN-RXN oxaloacetate + ATP = CO2 + phosphoenolpyruvate + ADP + H+ NIL T
P-PANTOCYSDECARB-RXN R-4'-phosphopantothenoyl-L-cysteine + H+ = 4'-phosphopantetheine + CO2 NIL T
OROTPDECARB-RXN orotidine-5'-phosphate + H+ = CO2 + uridine-5'-phosphate NIL T
IGPSYN-RXN 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate + H+ = indole-3-glycerol-phosphate + CO2 + H2O NIL T
GLUTDECARBOX-RXN L-glutamate + H+ = CO2 + 4-aminobutyrate NIL T
DIPHOSPHOMEVALONTE-DECARBOXYLASE-RXN mevalonate-diphosphate + ATP = phosphate + CO2 + isopentenyl diphosphate + ADP + H+ NIL T
DIAMINOPIMDECARB-RXN meso-diaminopimelate + H+ = CO2 + L-lysine NIL T
AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN L-tryptophan + H+ = CO2 + tryptamine NIL NIL
ARGDECARBOX-RXN L-arginine + H+ = CO2 + agmatine NIL T
AIRCARBOXY-RXN 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + 2 H+ = 5-aminoimidazole ribonucleotide + CO2 NIL T
4.1.1.74-RXN indole-3-pyruvate + H+ = CO2 + indole acetaldehyde NIL T
FUMARYLACETOACETASE-RXN 4-fumaryl-acetoacetate + H2O = fumarate + acetoacetate + H+ NIL T
NADPYROPHOSPHAT-RXN NAD+ + H2O = nicotinamide mononucleotide + AMP + 2 H+ NIL T
INORGPYROPHOSPHAT-RXN diphosphate + H2O = 2 phosphate + H+ NIL T
HISTPRATPHYD-RXN phosphoribosyl-ATP + H2O = phosphoribosyl-AMP + diphosphate + 2 H+ NIL T
H2NEOPTERINP3PYROPHOSPHOHYDRO-RXN 7,8-dihydroneopterin triphosphate + H2O = dihydroneopterin phosphate + diphosphate + 2 H+ NIL T
DIHYDRONEOPTERIN-MONO-P-DEPHOS-RXN dihydroneopterin phosphate + H2O = 7,8-dihydro-D-neopterin + phosphate NIL T
3.5.5.4-RXN 3-cyano-L-alanine + 2 H2O = ammonia + L-aspartate NIL T
RIBOFLAVINSYNDEAM-RXN 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate + H2O = 5-amino-6-(5'-phosphoribosylamino)uracil + ammonia NIL T
METHENYLTHFCYCLOHYDRO-RXN 5,10-methenyltetrahydrofolate + H2O = 10-formyl-tetrahydrofolate + H+ NIL T
IMPCYCLOHYDROLASE-RXN inosine-5'-phosphate + H2O = phosphoribosyl-formamido-carboxamide NIL T
HISTCYCLOHYD-RXN phosphoribosyl-AMP + H2O = phosphoribosylformiminoAICAR-phosphate NIL T
GUANOSINE-DEAMINASE-RXN guanosine + H2O = ammonia + xanthosine NIL T
GUANINE-DEAMINASE-RXN guanine + H2O = ammonia + xanthine NIL T
GTP-CYCLOHYDRO-II-RXN GTP + 3 H2O = diphosphate + 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate + formate + 2 H+ NIL T
GTP-CYCLOHYDRO-I-RXN GTP + H2O = formate + 7,8-dihydroneopterin triphosphate NIL T
AMP-DEAMINASE-RXN AMP + H2O = inosine-5'-phosphate + ammonia NIL T
ARGININE-DEIMINASE-RXN L-arginine + H2O = ammonia + L-citrulline + H+ NIL T
ARGINASE-RXN L-arginine + H2O = urea + L-ornithine NIL T
ALLANTOATE-DEIMINASE-RXN allantoate + H2O + H+ = ureidoglycine + ammonia + CO2 NIL T
AGMATINE-DEIMINASE-RXN agmatine + H2O = ammonia + N-carbamoylputrescine + H+ NIL T
AGMATIN-RXN agmatine + H2O = urea + putrescine NIL T
DIHYDROPYRIMIDINASE-RXN dihydrouracil + H2O = 3-ureidopropionate + H+ NIL T
DIHYDROOROT-RXN (S)-dihydroorotate + H2O = N-carbamoyl-L-aspartate + H+ NIL T
ALLANTOINASE-RXN S-allantoin + H2O = allantoate + H+ NIL T
5-OXOPROLINASE-ATP-HYDROLYSING-RXN 5-oxoproline + ATP + 2 H2O = L-glutamate + phosphate + ADP + 2 H+ NIL T
UREASE-RXN urea + H2O = 2 ammonia + CO2 NIL T
NICOTINAMID-RXN nicotinamide + H2O = ammonia + nicotinate + H+ NIL T
N-CARBAMOYLPUTRESCINE-AMIDASE-RXN N-carbamoylputrescine + H2O + H+ = putrescine + CO2 + ammonia NIL T
GLUTAMIN-RXN L-glutamine + H2O = L-glutamate + ammonia + H+ NIL T
FORMYLTHFDEFORMYL-RXN 10-formyl-tetrahydrofolate + H2O = formate + tetrahydrofolate + H+ NIL T
CITRULLINASE-RXN L-citrulline + H2O + H+ = L-ornithine + CO2 + ammonia NIL T
BETA-UREIDOPROPIONASE-RXN 3-ureidopropionate + H2O + H+ = ammonia + CO2 + β-alanine NIL T
ASPARAGHYD-RXN L-asparagine + H2O = ammonia + L-aspartate + H+ NIL T
RXN-6622 cysteinylglycine + H2O = L-cysteine + glycine NIL NIL
ADENOSYLHOMOCYSTEINASE-RXN S-adenosyl-L-homocysteine + H2O = L-homocysteine + adenosine NIL T
URIDINE-NUCLEOSIDASE-RXN uridine + H2O = D-ribose + uracil NIL T
NMNNUCLEOSID-RXN nicotinamide mononucleotide + H2O = D-ribose-5-phosphate + nicotinamide + H+ NIL T
METHYLTHIOADENOSINE-NUCLEOSIDASE-RXN S-methyl-5'-thioadenosine + H2O = S-methyl-5-thio-D-ribose + adenine NIL T
INOSINE-NUCLEOSIDASE-RXN inosine + H2O = D-ribose + hypoxanthine NIL T
ADENOSINE-NUCLEOSIDASE-RXN adenosine + H2O = D-ribose + adenine NIL T
TREHALA-RXN trehalose + H2O = 2 β-D-glucose NIL T
RXN-9674 lotaustralin + H2O = 2-hydroxy-2-methylbutyronitrile + β-D-glucose NIL NIL
RXN-5341 linamarin + H2O = acetone cyanohydrin + β-D-glucose NIL NIL
RXN-2103 (1,4-α-D-galacturonosyl)(n+m) + H2O = (1,4-α-D-galacturonosyl)(m) + (1,4-α-D-galacturonosyl)(m) NIL T
RXN-2043 a long-linear glucan + H2O = a short glucan + a short glucan NIL T
RXN-1863 6G,6-kestotetraose + H2O = D-fructose + 6G-kestotriose NIL NIL
RXN-1827 (1,4-α-D-glucosyl)(n+1) + H2O = (1,4-α-D-glucosyl)(n-1) + α-maltose NIL T
RXN-1824 a large-branched glucan = a long-linear glucan NIL T
RXN-1461 sucrose + H2O = D-fructose + α-D-glucose NIL NIL
CONIFERIN-BETA-GLUCOSIDASE-RXN coniferin + H2O = coniferyl alcohol + β-D-glucose NIL T
ALPHAGALACTOSID-RXN melibiose + H2O = β-D-glucose + β-D-galactose NIL T
PHOSCHOL-RXN a phosphatidylcholine + H2O = a 1,2-diacylglycerol-3-phosphate + choline NIL T
3.1.4.11-RXN 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate + H2O = a 1,2-diacylglycerol + D-myo-inositol (1,4,5)-trisphosphate NIL T
TREHALOSEPHOSPHA-RXN trehalose 6-phosphate + H2O = trehalose + phosphate NIL T
SEDOHEPTULOSE-BISPHOSPHATASE-RXN D-sedoheptulose-1,7-bisphosphate + H2O = phosphate + D-sedoheptulose-7-phosphate NIL T
RXNQT-4142 L-galactose-1-phosphate + H2O = L-galactose + phosphate NIL NO
RXN-5647 phosphoryl-choline + H2O = choline + phosphate NIL T
PHOSPHATIDATE-PHOSPHATASE-RXN a 1,2-diacylglycerol-3-phosphate + H2O = a 1,2-diacylglycerol + phosphate NIL T
PGPPHOSPHA-RXN an L-1-phosphatidylglycerol-phosphate + H2O = an L-1-phosphatidyl-glycerol + phosphate NIL T
NADPPHOSPHAT-RXN NADP+ + H2O = phosphate + NAD+ NIL T
KDO-8PPHOSPHAT-RXN 3-deoxy-D-manno-octulosonate 8-P + H2O = 3-deoxy-D-manno-octulosonate + phosphate NIL T
GPH-RXN 2-phosphoglycolate + H2O = glycolate + phosphate NIL T
F16BDEPHOS-RXN fructose-1,6-bisphosphate + H2O = D-fructose-6-phosphate + phosphate NIL T
AMP-DEPHOSPHORYLATION-RXN AMP + H2O = adenosine + phosphate NIL NIL
3-HYDROXYISOBUTYRYL-COA-HYDROLASE-RXN 3-hydroxy-isobutyryl-CoA + H2O = 3-hydroxy-isobutyrate + coenzyme A + H+ NIL T
RXN-2102 methylesterified 1,4-α-D-galacturonosyl + H2O = a homogalacturonan + methanol NIL T
PHOSPHOLIPASE-A2-RXN a phosphatidylcholine + H2O = a 1-acyl-2-lyso-glycerophosphocholine + a carboxylate NIL T
PHOSPHOLIPASE-A1-RXN a phosphatidylcholine + H2O = a 1-lyso-2-acyl-sn-glycero-3-phosphocholine + a carboxylate NIL T
6PGLUCONOLACT-RXN D-glucono-δ-lactone-6-phosphate + H2O = 6-phospho-D-gluconate + H+ NIL T
RXN-2209 3-methylthiopropyl-desulfoglucosinolate + phosphoadenosine-5'-phosphosulfate = adenosine 3',5'-bisphosphate + 3-methylthiopropyl-glucosinolate + H+ NIL NIL
THIOSULFATE-SULFURTRANSFERASE-RXN thiosulfate + hydrogen cyanide = sulfite + thiocyanate + 2 H+ NIL T
RXN0-308 a protein L-cysteine + L-cysteine = a protein-S-sulfanylcysteine + L-alanine NIL T
MERCAPYSTRANS-RXN hydrogen cyanide + 3-mercaptopyruvate = pyruvate + thiocyanate + H+ NIL T
RXN4FS-4 CDP-N-dimethylethanolamine + a 1,2-diacylglycerol = a phosphatidyl-N-dimethylethanolamine + CMP NIL NIL
RXN4FS-1 CDP-N-methylethanolamine + a 1,2-diacylglycerol = a phosphatidyl-N-methylethanolamine + CMP NIL NIL
PHOSPHASERSYN-RXN a CDP-diacylglycerol + L-serine = CMP + an L-1-phosphatidylserine NIL T
PHOSPHAGLYPSYN-RXN a CDP-diacylglycerol + sn-glycerol-3-phosphate = an L-1-phosphatidylglycerol-phosphate + CMP NIL T
HOLO-ACP-SYNTH-RXN an apo-[acp] + coenzyme A = adenosine 3',5'-bisphosphate + a holo-[acp] NIL T
ETHANOLAMINEPHOSPHOTRANSFERASE-RXN a 1,2-diacylglycerol + CDP-ethanolamine = an L-1-phosphatidyl-ethanolamine + CMP NIL T
2.7.8.15-RXN dolichyl-phosphate + UDP-N-acetyl-D-glucosamine = N-acetylglucosaminyl-diphosphodolichol + uridine-5'-phosphate NIL T
2.7.8.11-RXN a CDP-diacylglycerol + myo-inositol = an L-1-phosphatidyl-inositol + CMP NIL T
UTPHEXPURIDYLYLTRANS-RXN α-D-galactose 1-phosphate + UTP + H+ = UDP-D-galactose + diphosphate NIL T
SULFATE-ADENYLYLTRANS-RXN sulfate + ATP = adenosine 5'-phosphosulfate + diphosphate NIL T
RXN4FS-3 N-dimethylethanolamine phosphate + CTP + H+ = CDP-N-dimethylethanolamine + diphosphate NIL NIL
PANTEPADENYLYLTRAN-RXN 4'-phosphopantetheine + ATP = dephospho-CoA + diphosphate NIL T
NICONUCADENYLYLTRAN-RXN ATP + nicotinate mononucleotide = diphosphate + nicotinate adenine dinucleotide NIL T
NAG1P-URIDYLTRANS-RXN N-acetyl-glucosamine-1-phosphate + UTP + H+ = UDP-N-acetyl-D-glucosamine + diphosphate NIL T
GLUC1PURIDYLTRANS-RXN α-D-glucose 1-phosphate + UTP + H+ = UDP-D-glucose + diphosphate NIL T
GLUC1PADENYLTRANS-RXN α-D-glucose 1-phosphate + ATP = ADP-D-glucose + diphosphate NIL T
GALACTURIDYLYLTRANS-RXN UDP-D-glucose + α-D-galactose 1-phosphate = α-D-glucose 1-phosphate + UDP-D-galactose NIL T
FADSYN-RXN ATP + FMN = diphosphate + FAD NIL T
CPM-KDOSYNTH-RXN 3-deoxy-D-manno-octulosonate + CTP = CMP-3-deoxy-D-manno-octulosonate + diphosphate NIL T
CDPDIGLYSYN-RXN CTP + a 1,2-diacylglycerol-3-phosphate = a CDP-diacylglycerol + diphosphate NIL T
2.7.7.60-RXN 2-C-methyl-D-erythritol-4-phosphate + CTP + H+ = 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + diphosphate T NIL
2.7.7.44-RXN α-D-glucuronate 1-phosphate + UTP + H+ = UDP-D-glucuronate + diphosphate NIL T
2.7.7.15-RXN phosphoryl-choline + CTP + H+ = CDP-choline + diphosphate NIL T
2.7.7.14-RXN phosphoryl-ethanolamine + CTP + H+ = CDP-ethanolamine + diphosphate NIL T
2.7.7.13-RXN α-D-mannose 1-phosphate + GTP + H+ = GDP-α-D-mannose + diphosphate NIL T
THIAMIN-PYROPHOSPHOKINASE-RXN thiamin + ATP = thiamine diphosphate + AMP + 2 H+ NIL T
PRPPSYN-RXN ATP + D-ribose-5-phosphate = 5-phosphoribosyl 1-pyrophosphate + AMP + 2 H+ NIL T
H2PTERIDINEPYROPHOSPHOKIN-RXN 6-hydroxymethyl-7,8-dihydropterin + ATP = 6-hydroxymethyl-dihydropterin diphosphate + AMP + 2 H+ NIL T
UMPKI-RXN ATP + uridine-5'-phosphate = ADP + uridine-5'-diphosphate + H+ NIL T
PYRIMSYN3-RXN hydroxymethylpyrimidine phosphate + ATP = 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate + ADP + H+ NIL T
PHOSPHOMEVALONATE-KINASE-RXN mevalonate-5-phosphate + ATP = mevalonate-diphosphate + ADP + H+ NIL T
GUANYL-KIN-RXN guanosine-5'-phosphate + ATP = GDP + ADP + H+ NIL T
DTMPKI-RXN ATP + dTMP = ADP + dTDP + H+ NIL T
ADENYL-KIN-RXN AMP + ATP = 2 ADP + H+ NIL T
PHOSGLYPHOS-RXN 3-phospho-D-glycerate + ATP = 1,3-diphosphateglycerate + ADP + H+ NIL T
GLUTKIN-RXN L-glutamate + ATP = L-glutamate-5-phosphate + ADP + H+ NIL T
CARBAMATE-KINASE-RXN ammonia + CO2 + ATP = carbamoyl-phosphate + ADP + 2 H+ NIL T
ASPARTATEKIN-RXN L-aspartate + ATP = L-aspartyl-4-phosphate + ADP + H+ NIL T
ACETYLGLUTKIN-RXN N-acetyl-L-glutamate + ATP = N-acetylglutamyl-phosphate + ADP + H+ NIL T
XYLULOKIN-RXN D-xylulose + ATP = D-xylulose-5-phosphate + ADP + 2 H+ NIL T
URKI-RXN uridine + GTP = uridine-5'-phosphate + GDP + H+ NIL T
THIAZOLSYN3-RXN ATP + 4-methyl-5-(β-hydroxyethyl)thiazole = ADP + 4-methyl-5-(β-hydroxyethyl)thiazole phosphate + 2 H+ NIL T
SHIKIMATE-KINASE-RXN shikimate + ATP = shikimate-3-phosphate + ADP + 2 H+ NIL T
RXN-7162 D-myo-inositol (1,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ T NIL
RXN-1685 α-D-glucose + ATP = α-D-glucose 6-phosphate + ADP + 2 H+ NIL NIL
RIBOKIN-RXN D-ribose + ATP = D-ribose-5-phosphate + ADP + 2 H+ NIL T
RIBOFLAVINKIN-RXN riboflavin + ATP = ADP + FMN + 2 H+ NIL T
PYRIDOXKIN-RXN ATP + pyridoxal = ADP + pyridoxal 5'-phosphate + 2 H+ NIL T
PNKIN-RXN ATP + pyridoxine = ADP + pyridoxine-5'-phosphate + 2 H+ NIL T
PANTOTHENATE-KIN-RXN (R)-pantothenate + ATP = D-4'-phosphopantothenate + ADP + 2 H+ NIL T
OHMETPYRKIN-RXN ATP + hydroxymethylpyrimidine = ADP + hydroxymethylpyrimidine phosphate + 2 H+ NIL T
NADH-KINASE-RXN ATP + NADH = ADP + NADPH + 2 H+ NIL T
NAD-KIN-RXN ATP + NAD+ = ADP + NADP+ + 2 H+ NIL T
MYO-INOSITOL-1-KINASE-RXN myo-inositol + ATP = D-myo-inositol (3)-monophosphate + ADP + 2 H+ NIL T
MEVALONATE-KINASE-RXN (R)-mevalonate + ATP = mevalonate-5-phosphate + ADP + 2 H+ NIL T
L-ARABINOKINASE-RXN L-arabinose + ATP = β-L-arabinose 1-phosphate + ADP NIL T
INOSINEKIN-RXN inosine + ATP = inosine-5'-phosphate + ADP + 2 H+ NIL T
HOMOSERKIN-RXN L-homoserine + ATP = O-phospho-L-homoserine + ADP + 2 H+ NIL T
GLYCEROL-KIN-RXN glycerol + ATP = sn-glycerol-3-phosphate + ADP + 2 H+ NIL T
GLY3KIN-RXN D-glycerate + ATP = 3-phospho-D-glycerate + ADP + 2 H+ NIL T
GLUCURONOKINASE-RXN D-glucuronate + ATP = α-D-glucuronate 1-phosphate + ADP + 2 H+ NIL T
GLUCOKIN-RXN β-D-glucose + ATP = β-D-glucose-6-phosphate + ADP + 2 H+ NIL T
GKI-RXN ATP + D-glycerate = 2-phospho-D-glycerate + ADP + 2 H+ NIL T
GALACTOKIN-RXN α-D-galactose + ATP = α-D-galactose 1-phosphate + ADP + 2 H+ NIL T
FRUCTOKINASE-RXN D-fructose + ATP = D-fructose-6-phosphate + ADP + 2 H+ NIL T
ETHANOLAMINE-KINASE-RXN ethanolamine + ATP = phosphoryl-ethanolamine + ADP + 2 H+ NIL T
DEPHOSPHOCOAKIN-RXN dephospho-CoA + ATP = ADP + coenzyme A + 2 H+ NIL T
CHOLINE-KINASE-RXN choline + ATP = phosphoryl-choline + ADP + 2 H+ NIL T
ADENYLYLSULFKIN-RXN adenosine 5'-phosphosulfate + ATP = phosphoadenosine-5'-phosphosulfate + ADP + 2 H+ NIL T
ADENOSINE-KINASE-RXN adenosine + ATP = AMP + ADP + 2 H+ NIL T
6PFRUCTPHOS-RXN ATP + D-fructose-6-phosphate = ADP + fructose-1,6-bisphosphate + 2 H+ NIL T
5-METHYLTHIORIBOSE-KINASE-RXN ATP + S-methyl-5-thio-D-ribose = ADP + 5-methylthioribose-1-phosphate + 2 H+ NIL T
2.7.1.90-RXN D-fructose-6-phosphate + diphosphate = phosphate + fructose-1,6-bisphosphate + H+ NIL T
2.7.1.151-RXN D-myo-inositol (1,4,5)-trisphosphate + ATP = D-myo-inositol (1,4,5,6)-tetrakisphosphate + ADP + 2 H+ NIL T
2.7.1.148-RXN 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + ATP = 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol + ADP + 2 H+ NIL T
2.7.1.140-RXN D-myo-inositol (1,3,4,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ NIL T
2.7.1.139-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,5)-tetrakisphosphate + ADP + 2 H+ T NIL
2.7.1.134-RXN D-myo-inositol (3,4,5,6)-tetrakisphosphate + ATP = D-myo-inositol (1,3,4,5,6)-pentakisphosphate + ADP + 2 H+ NIL T
2.7.1.133-RXN D-myo-inositol (1,3,4)-trisphosphate + ATP = D-myo-inositol (1,3,4,6)-tetrakisphosphate + ADP + 2 H+ T NIL
TYRAMINOTRANS-RXN 4-hydroxyphenylpyruvate + L-glutamate = L-tyrosine + 2-oxoglutarate NIL T
TRYPTOPHAN-AMINOTRANSFERASE-RXN 2-oxoglutarate + L-tryptophan = L-glutamate + indole-3-pyruvate NIL T
RXN-9189 2-oxohexa-4,5-cyclopropyl-5-enoate = MCPG NIL NIL
RXN-9175 MCPP + L-alanine = hypoglycin A + pyruvate NIL NIL
PSERTRANSAM-RXN 3-phospho-L-serine + 2-oxoglutarate = L-glutamate + 3-phospho-hydroxypyruvate NIL T
PABASYN-RXN chorismate + L-glutamine = 4-amino-4-deoxychorismate + L-glutamate NIL T
ORNITHINE-GLU-AMINOTRANSFORASE-RXN L-ornithine + 2-oxoglutarate = L-glutamate + L-glutamate γ-semialdehyde NIL T
L-GLN-FRUCT-6-P-AMINOTRANS-RXN D-fructose-6-phosphate + L-glutamine = L-glutamate + D-glucosamine-6-phosphate NIL T
HISTAMINOTRANS-RXN imidazole acetol-phosphate + L-glutamate = L-histidinol-phosphate + 2-oxoglutarate NIL T
GLYCINE-AMINOTRANSFERASE-RXN 2-oxoglutarate + glycine = L-glutamate + glyoxylate NIL T
DAPASYN-RXN S-adenosyl-L-methionine + 7-keto-8-aminopelargonate = S-adenosyl-4-methylthio-2-oxobutanoate + 7,8-diaminopelargonate NIL T
BRANCHED-CHAINAMINOTRANSFERLEU-RXN L-leucine + 2-oxoglutarate = L-glutamate + 4-methyl-2-oxopentanoate NIL T
ASPAMINOTRANS-RXN L-aspartate + 2-oxoglutarate = L-glutamate + oxaloacetate NIL T
ALANINE-AMINOTRANSFERASE-RXN 2-oxoglutarate + L-alanine = L-glutamate + pyruvate NIL T
ACETYLORNTRANSAM-RXN N-acetyl-L-ornithine + 2-oxoglutarate = L-glutamate + N-acetyl-L-glutamate 5-semialdehyde NIL T
2.6.1.18-RXN malonate semialdehyde + L-alanine = β-alanine + pyruvate NIL T
2-AMINOADIPATE-AMINOTRANSFERASE-RXN 2-aminoadipate + 2-oxoglutarate = L-glutamate + 2-oxoadipate NIL T
THI-P-SYN-RXN 4-methyl-5-(β-hydroxyethyl)thiazole phosphate + 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate + H+ = thiamine-phosphate + diphosphate NIL T
SPERMINE-SYNTHASE-RXN spermidine + S-adenosyl-L-methioninamine = spermine + S-methyl-5'-thioadenosine + H+ NIL T
SPERMIDINESYN-RXN putrescine + S-adenosyl-L-methioninamine = spermidine + S-methyl-5'-thioadenosine + H+ NIL T
RXN1F-66 chlorophyllide a + phytyl diphosphate + H+ = chlorophyll a + diphosphate NIL T
RXN-8002 prephytoene diphosphate = phytoene + diphosphate NIL T
RXN-4543 a tRNA + dimethylallyl diphosphate = prenyl-tRNA + diphosphate NIL T
RXN-4307 dimethylallyl diphosphate + AMP = N6-(dimethylallyl)adenosine 5'-phosphate + diphosphate NIL T
RXN-4305 dimethylallyl diphosphate + ADP = isopentenyladenosine-5'-diphosphate + diphosphate NIL T
RXN-4303 dimethylallyl diphosphate + ATP = isopentenyladenosine-5'-triphosphate + diphosphate NIL T
RIBOFLAVIN-SYN-RXN 2 6,7-dimethyl-8-(1-D-ribityl)lumazine + H+ = 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione + riboflavin NIL T
OHMETHYLBILANESYN-RXN 4 porphobilinogen + H2O = 4 ammonia + hydroxymethylbilane + 4 H+ NIL T
KDO-8PSYNTH-RXN D-arabinose 5-phosphate + phosphoenolpyruvate + H2O = 3-deoxy-D-manno-octulosonate 8-P + phosphate NIL T
HEMEOSYN-RXN protoheme IX + all-trans-farnesyl diphosphate + H2O + 2 H+ = heme o + diphosphate NIL T
H2PTEROATESYNTH-RXN p-aminobenzoate + 6-hydroxymethyl-dihydropterin diphosphate + H+ = diphosphate + 7,8-dihydropteroate NIL T
GPPSYN-RXN dimethylallyl diphosphate + isopentenyl diphosphate = geranyl-diphosphate + diphosphate NIL T
FARNESYLTRANSTRANSFERASE-RXN isopentenyl diphosphate + all-trans-farnesyl diphosphate = all-trans-geranyl-geranyl diphosphate + diphosphate NIL T
DAHPSYN-RXN phosphoenolpyruvate + D-erythrose-4-phosphate + H2O = 3-deoxy-D-arabino-heptulosonate-7-phosphate + phosphate NIL T
ACSERLY-RXN O-acetyl-L-serine + hydrogen sulfide = L-cysteine + acetate + H+ NIL T
2.5.1.39-RXN all-trans-nonaprenyl diphosphate + 4-hydroxybenzoate = nonaprenyl-4-hydroxybenzoate + diphosphate NIL T
2.5.1.32-RXN 2 all-trans-geranyl-geranyl diphosphate = prephytoene diphosphate + diphosphate NIL T
2.5.1.19-RXN shikimate-3-phosphate + phosphoenolpyruvate = 5-enolpyruvyl-shikimate-3-phosphate + phosphate NIL T
URPHOS-RXN phosphate + uridine = α-D-ribose-1-phosphate + uracil NIL T
URACIL-PRIBOSYLTRANS-RXN diphosphate + uridine-5'-phosphate = 5-phosphoribosyl 1-pyrophosphate + uracil NIL T
THYM-PHOSPH-RXN phosphate + thymidine = deoxyribose-1-phosphate + thymine NIL T
RXN-9093 a (1->4)-β-D-xylan + UDP-L-arabinose = arabinoxylan + uridine-5'-diphosphate NIL NIL
QUINOPRIBOTRANS-RXN 5-phosphoribosyl 1-pyrophosphate + quinolinate + 2 H+ = CO2 + diphosphate + nicotinate mononucleotide NIL T
PRTRANS-RXN N-(5'-phosphoribosyl)-anthranilate + diphosphate = anthranilate + 5-phosphoribosyl 1-pyrophosphate NIL T
PRPPAMIDOTRANS-RXN 5-phospho-β-D-ribosyl-amine + diphosphate + L-glutamate = 5-phosphoribosyl 1-pyrophosphate + L-glutamine + H2O NIL T
OROPRIBTRANS-RXN orotidine-5'-phosphate + diphosphate = 5-phosphoribosyl 1-pyrophosphate + orotate NIL T
NICOTINATEPRIBOSYLTRANS-RXN nicotinate mononucleotide + diphosphate = nicotinate + 5-phosphoribosyl 1-pyrophosphate + H+ NIL T
HYPOXANPRIBOSYLTRAN-RXN diphosphate + inosine-5'-phosphate = 5-phosphoribosyl 1-pyrophosphate + hypoxanthine NIL T
GLUTAMIDOTRANS-RXN phosphoribulosylformimino-AICAR-P + L-glutamine = L-glutamate + D-erythro-imidazole-glycerol-phosphate + aminoimidazole carboxamide ribonucleotide + 2 H+ NIL T
ATPPHOSPHORIBOSYLTRANS-RXN phosphoribosyl-ATP + diphosphate = ATP + 5-phosphoribosyl 1-pyrophosphate NIL T
ADENPRIBOSYLTRAN-RXN AMP + diphosphate = 5-phosphoribosyl 1-pyrophosphate + adenine NIL T
TREHALOSE6PSYN-RXN UDP-D-glucose + α-D-glucose 6-phosphate = uridine-5'-diphosphate + trehalose 6-phosphate + H+ NIL T
SINAPATE-1-GLUCOSYLTRANSFERASE-RXN sinapate + UDP-D-glucose = 1-O-sinapoyl-β-D-glucose + uridine-5'-diphosphate NIL T
RXN-9721 a monogalactosyldiacylgycerol + a β,β digalactosyldiacylglycerol = a trigalactosyldiacylglycerol + a 1,2-diacylglycerol NIL NIL
RXN-8264 a quercetin + UDP-D-glucose = quercetin 7-O-glucoside + uridine-5'-diphosphate NIL T
RXN-8263 kaempferol + UDP-D-glucose = kaempferol 7-O-glucoside + uridine-5'-diphosphate + H+ NIL T
RXN-8208 delphinidin 3-O-(6''-O-malonyl)-β-glucoside + UDP-D-glucose = delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + uridine-5'-diphosphate NIL NIL
RXN-7710 a 1,4-α-D-glucan = starch NIL T
RXN-5462 mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ NIL NIL
RXN-4737 dihydrozeatin-9-N-glucoside + UDP-D-glucose = dihydrozeatin-9-N-glucoside-O-glucoside + uridine-5'-diphosphate + H+ NIL T
RXN-4735 cis-zeatin + UDP-D-glucose = cis-zeatin-O-glucoside + uridine-5'-diphosphate + H+ NIL T
RXN-4726 dihydrozeatin + UDP-D-glucose = dihydrozeatin-O-glucoside + uridine-5'-diphosphate + H+ NIL T
RXN-4723 trans-zeatin + UDP-D-glucose = trans-zeatin-O-glucoside + uridine-5'-diphosphate + H+ NIL T
RXN-1828 a long-linear glucan + α-D-glucose = a short glucan + a short glucan NIL T
RXN-1804 1-kestotriose + sucrose = 1,6-kestotetraose + β-D-glucose NIL NIL
RXN-1803 sucrose + sucrose = 6-kestotriose + β-D-glucose NIL NIL
RXN-1802 1-kestotriose + sucrose = 6G-kestotriose + sucrose NIL NIL
RXN-1226 2 a monogalactosyldiacylgycerol = a β,β digalactosyldiacylglycerol + a 1,2-diacylglycerol NIL T
GLYCOGENSYN-RXN ADP-D-glucose + (1,4-α-D-glucosyl)(n) = ADP + (1,4-α-D-glucosyl)(n+1) NIL T
CELLULOSE-SYNTHASE-UDP-FORMING-RXN UDP-D-glucose + (1,4-β-D-glucosyl)(n) = uridine-5'-diphosphate + (1,4-β-D-glucosyl)(n+1) NIL T
2.4.1.83-RXN dolichyl-phosphate + GDP-α-D-mannose = dolichyl β-D-mannosyl phosphate + GDP NIL T
2.4.1.82-RXN galactinol + sucrose = myo-inositol + raffinose NIL T
2.4.1.67-RXN galactinol + raffinose = myo-inositol + stachyose NIL T
2.4.1.43-RXN (1,4-α-D-galacturonosyl)(n) + UDP-D-galacturonate = (1,4-α-D-galacturonosyl)(n+m) + uridine-5'-diphosphate NIL T
2.4.1.142-RXN (N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = mannosyl-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ NIL T
2.4.1.141-RXN N-acetylglucosaminyl-diphosphodolichol + UDP-N-acetyl-D-glucosamine = (N-acetylglucosaminyl)2-diphosphodolichol + uridine-5'-diphosphate + H+ NIL T
2.4.1.123-RXN myo-inositol + UDP-D-galactose = galactinol + uridine-5'-diphosphate + H+ NIL T
2.4.1.114-RXN 2-coumarate + UDP-D-glucose = trans-β-D-Glucosyl-2-hydroxycinnamate + uridine-5'-diphosphate + H+ NIL T
2.4.1.111-RXN coniferyl alcohol + UDP-D-glucose = coniferin + uridine-5'-diphosphate + H+ NIL T
MALSYN-RXN acetyl-CoA + glyoxylate + H2O = (S)-malate + coenzyme A + H+ NIL T
HYDROXYMETHYLGLUTARYL-COA-SYNTHASE-RXN acetoacetyl-CoA + acetyl-CoA + H2O = (S)-3-hydroxy-3-methylglutaryl-CoA + coenzyme A + H+ NIL T
CITSYN-RXN oxaloacetate + acetyl-CoA + H2O = citrate + coenzyme A + H+ NIL T
ATP-CITRATE-PRO-S--LYASE-RXN oxaloacetate + acetyl-CoA + phosphate + ADP + H+ = citrate + ATP + coenzyme A NIL T
2-ISOPROPYLMALATESYN-RXN 2-oxoisovalerate + acetyl-CoA + H2O = (2S)-2-isopropylmalate + coenzyme A + H+ NIL T
RXN-9157 hypoglycin A + glutathione = hypoglycin B + cysteinylglycine NIL NIL
GAMMA-GLUTAMYLCYCLOTRANSFERASE-RXN a 5-L-glutamyl-L-amino acid = an L-2-amino-acid + 5-oxoproline + H+ NIL T
SERINE-O-ACETTRAN-RXN L-serine + acetyl-CoA = O-acetyl-L-serine + coenzyme A NIL T
SERINE-C-PALMITOYLTRANSFERASE-RXN L-serine + palmitoyl-CoA + H+ = CO2 + 3-dehydrosphinganine + coenzyme A NIL T
RXNQT-4193 a primary alcohol + a fatty acyl CoA = a wax ester + coenzyme A NIL NIL
RXN0-1147 succinyl-CoA + dihydrolipoyltranssuccinylase N6-(dihydrolipoyl)lysine = dihydrolipoyltranssuccinylase N6-(S-succinyldihydrolipoyl)lysine + coenzyme A NIL T
RXN0-1133 acetyl-CoA + lipoate acetyltransferase N6-(dihydrolipoyl)lysine = lipoate acetyltransferase N6-(S-acetyldihydrolipoyl)lysine + coenzyme A NIL T
RXN-8715 4-coumaroyl-CoA + tyramine = p-coumaroyltyramine + coenzyme A + H+ NIL NIL
RXN-8714 tyramine + sinapoyl-CoA = sinapoyltyramine + coenzyme A + H+ NIL NIL
RXN-8713 tyramine + (E)-cinnamoyl-CoA = cinnamoyltyramine + coenzyme A + H+ NIL NIL
RXN-3142 4-coumaroyl-CoA + 3 malonyl-CoA + NADPH + 4 H+ = isoliquiritigenin + 3 CO2 + 4 coenzyme A + NADP+ + H2O NIL T
RXN-1381 a fatty acyl CoA + sn-glycerol-3-phosphate = a 1-acyl-sn-glycerol-3-phosphate + coenzyme A NIL T
N-ACETYLTRANSFER-RXN L-glutamate + acetyl-CoA = N-acetyl-L-glutamate + coenzyme A + H+ NIL T
MALONYL-COA-ACP-TRANSACYL-RXN malonyl-CoA + a holo-[acp] = a malonyl-[acp] + coenzyme A NIL T
KETOACYLCOATHIOL-RXN a 2,3,4-saturated fatty acyl CoA + acetyl-CoA = 3-oxoacyl-CoA + coenzyme A NIL T
GLUTAMATE-N-ACETYLTRANSFERASE-RXN L-glutamate + N-acetyl-L-ornithine = N-acetyl-L-glutamate + L-ornithine NIL T
GLUCOSAMINEPNACETYLTRANS-RXN D-glucosamine-6-phosphate + acetyl-CoA = N-acetyl-D-glucosamine-6-phosphate + coenzyme A + H+ NIL T
ACETYL-COA-ACETYLTRANSFER-RXN 2 acetyl-CoA = acetoacetyl-CoA + coenzyme A NIL T
7KAPSYN-RXN pimeloyl-CoA + L-alanine + H+ = CO2 + 7-keto-8-aminopelargonate + coenzyme A NIL T
3-OXOACYL-ACP-SYNTH-RXN a 2,3,4-saturated fatty acyl-[acp] + a malonyl-[acp] = a β-ketoacyl-[acp] + CO2 + a holo-[acp] NIL T
2.3.1.92-RXN (S)-malate + 1-O-sinapoyl-β-D-glucose = sinapoyl-(S)-malate + β-D-glucose NIL T
2.3.1.91-RXN 1-O-sinapoyl-β-D-glucose + choline = O-sinapoylcholine + β-D-glucose NIL T
2.3.1.168-RXN lipoamide acyltransferase N6-(S-[2-methylpropanoyl]dihydrolipoyl)lysine + coenzyme A = lipoamide acyltransferase N6-(dihydrolipoyl)lysine + isobutyryl-CoA NIL T
2.3.1.103-RXN 2 1-O-sinapoyl-β-D-glucose = 1,2-di-O-sinapoyl-β-D-glucose + β-D-glucose NIL T
1-ACYLGLYCEROL-3-P-ACYLTRANSFER-RXN a 1-acyl-sn-glycerol-3-phosphate + an acyl-[acp] = a 1,2-diacylglycerol-3-phosphate + a holo-[acp] NIL NIL
DXS-RXN pyruvate + D-glyceraldehyde-3-phosphate + H+ = 1-deoxy-D-xylulose 5-phosphate + CO2 NIL T
ACETOLACTSYN-RXN 2 pyruvate + H+ = 2-acetolactate + CO2 NIL T
2TRANSKETO-RXN D-erythrose-4-phosphate + D-xylulose-5-phosphate = D-fructose-6-phosphate + D-glyceraldehyde-3-phosphate NIL NIL
1TRANSKETO-RXN D-sedoheptulose-7-phosphate + D-glyceraldehyde-3-phosphate = D-ribose-5-phosphate + D-xylulose-5-phosphate T NIL
ORNCARBAMTRANSFER-RXN L-ornithine + carbamoyl-phosphate = L-citrulline + phosphate + H+ NIL T
ASPCARBTRANS-RXN L-aspartate + carbamoyl-phosphate = N-carbamoyl-L-aspartate + phosphate + H+ NIL T
GLYOHMETRANS-RXN L-serine + tetrahydrofolate = glycine + 5,10-methylene-THF + H2O NIL T
GCVT-RXN H-protein-S-(aminomethyldihydrolipoyl)lysine + tetrahydrofolate = H-Gcv-protein-(dihydrolipoyl)lysine + ammonia + 5,10-methylene-THF NIL T
GART-RXN 5-phospho-ribosyl-glycineamide + 10-formyl-tetrahydrofolate = 5'-phosphoribosyl-N-formylglycineamide + tetrahydrofolate + H+ NIL T
AICARTRANSFORM-RXN aminoimidazole carboxamide ribonucleotide + 10-formyl-tetrahydrofolate = phosphoribosyl-formamido-carboxamide + tetrahydrofolate NIL T
3-CH3-2-OXOBUTANOATE-OH-CH3-XFER-RXN 2-oxoisovalerate + 5,10-methylene-THF + H2O = 2-dehydropantoate + tetrahydrofolate NIL T
UROPORIIIMETHYLTRANSA-RXN S-adenosyl-L-methionine + uroporphyrinogen-III = S-adenosyl-L-homocysteine + precorrin-1 + H+ NIL T
TOCOPHEROL-O-METHYLTRANSFERASE-RXN S-adenosyl-L-methionine + γ-tocopherol = S-adenosyl-L-homocysteine + α-tocopherol + H+ NIL T
THYMIDYLATESYN-RXN dUMP + 5,10-methylene-THF = dTMP + 7,8-dihydrofolate NIL T
RXN4FS-2 a phosphatidyl-N-dimethylethanolamine + S-adenosyl-L-methionine = a phosphatidylcholine + S-adenosyl-L-homocysteine NIL NIL
RXN-MG-PROTOPORPHYRIN-METHYLESTER-SYN Mg-protoporphyrin + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + Mg-protoporphyrin monomethyl ester NIL T
RXN-3422 5-hydroxyferulate + S-adenosyl-L-methionine = sinapate + S-adenosyl-L-homocysteine + H+ NIL T
RXN-2562 S-adenosyl-L-methionine + δ-tocopherol = S-adenosyl-L-homocysteine + β-tocopherol + H+ NIL T
RXN-2542 S-adenosyl-L-methionine + 2-methyl-6-phytyl-1,4-benzoquinone = S-adenosyl-L-homocysteine + 2,3-dimethyl-6-phytyl-1,4-benzoquinone + H+ NIL T
RXN-2081 a homogalacturonan + S-adenosyl-L-methionine = methylesterified 1,4-α-D-galacturonosyl + S-adenosyl-L-homocysteine NIL NIL
RXN-1143 5-hydroxy-coniferaldehyde + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + sinapaldehyde + H+ NIL T
RXN-1104 trans-caffeate + S-adenosyl-L-methionine = ferulate + S-adenosyl-L-homocysteine + 3 H+ T NIL
MMUM-RXN S-methyl-L-methionine + L-homocysteine = 2 L-methionine + H+ NIL T
HOMOCYSTEINE-S-METHYLTRANSFERASE-RXN L-homocysteine + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + L-methionine + H+ NIL T
HOMOCYSMETB12-RXN L-homocysteine + 5-methyl-tetrahydrofolate = L-methionine + tetrahydrofolate NIL T
HOMOCYSMET-RXN L-homocysteine + 5-methyltetrahydropteroyltri-L-glutamate = L-methionine + tetrahydropteroyltri-L-glutamate NIL T
2.1.1.64-RXN 3-demethylubiquinol-9 + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + ubiquinol-9 NIL T
2.1.1.19-RXN trimethyl sulfonium + tetrahydrofolate = dimethylsulfide + 5-methyl-tetrahydrofolate + H+ NIL T
2.1.1.143-RXN 24-methylenelophenol + S-adenosyl-L-methionine = 24-ethylidenelophenol + S-adenosyl-L-homocysteine + H+ NIL T
2.1.1.103-RXN phosphoryl-ethanolamine + S-adenosyl-L-methionine = S-adenosyl-L-homocysteine + N-methylethanolamine phosphate + H+ NIL T
CYTOCHROME-C-OXIDASE-RXN 4 a reduced cytochrome c + O2 = 4 an oxidized cytochrome c + 2 H2O NIL T
SULFITE-REDUCTASE-FERREDOXIN-RXN hydrogen sulfide + 3 an oxidized ferredoxin + 3 H2O = sulfite + 3 a reduced ferredoxin NIL T
1.8.5.1-RXN L-dehydro-ascorbate + 2 glutathione = glutathione disulfide + L-ascorbate + H+ NIL T
1.8.4.9-RXN sulfite + AMP + glutathione disulfide + 2 H+ = adenosine 5'-phosphosulfate + 2 glutathione NIL T
THIOREDOXIN-REDUCT-NADPH-RXN a reduced thioredoxin + NADP+ = an oxidized thioredoxin + NADPH + H+ NIL T
RXN0-1132 lipoate acetyltransferase N6-(dihydrolipoyl)lysine + NAD+ = lipoate acetyltransferase N6-(lipoyl)lysine + NADH + H+ NIL T
RXN-7719 lipoamide acyltransferase N6-(dihydrolipoyl)lysine + NAD+ = lipoamide acyltransferase N6-(lipoyl)lysine + NADH + H+ NIL T
GLUTATHIONE-REDUCT-NADPH-RXN 2 glutathione + NADP+ = glutathione disulfide + NADPH + H+ NIL T
URATE-OXIDASE-RXN urate + O2 + H2O = 5-hydroxyisourate + hydrogen peroxide NIL T
NITRATE-REDUCTASE-NADH-RXN nitrite + NAD+ + H2O = nitrate + NADH + H+ NIL T
RXN-3522 2 monodehydroascorbate + NADPH = 2 L-ascorbate + NADP+ + 3 H+ NIL T
PYRNUTRANSHYDROGEN-RXN NAD+ + NADPH = NADH + NADP+ NIL T
SPERMIDINE-DEHYDROGENASE-RXN spermidine + an oxidized electron acceptor + H2O = 1,3-diaminopropane + 4-aminobutanal + a reduced electron acceptor NIL T
RXN-7181 L-proline + an oxidized electron acceptor = (S)-1-pyrroline-5-carboxylate + a reduced electron acceptor NIL T
RXN-5061 2 an oxidized ferredoxin + 5-methyl-tetrahydrofolate = 2 a reduced ferredoxin + 5,10-methylene-THF + 2 H+ NIL T
RXN-7183 (S)-1-pyrroline-5-carboxylate + NAD(P)+ + H2O = L-glutamate + NAD(P)H + H+ T NIL
PYRROLINECARBREDUCT-RXN L-proline + NAD(P)+ = (S)-1-pyrroline-5-carboxylate + NAD(P)H + 2 H+ NIL T
PYRROLINECARBDEHYDROG-RXN (S)-1-pyrroline-5-carboxylate + NAD+ + 2 H2O = L-glutamate + NADH + H+ NIL NIL
METHYLENETHFDEHYDROG-NADP-RXN 5,10-methylene-THF + NADP+ = 5,10-methenyltetrahydrofolate + NADPH NIL T
DIHYDROFOLATEREDUCT-RXN NADP+ + tetrahydrofolate = NADPH + 7,8-dihydrofolate + H+ NIL T
1.5.1.9-RXN saccharopine + NAD+ + H2O = L-glutamate + 2-aminoadipate-6-semialdehyde + NADH + 5 H+ NIL T
1.5.1.8-RXN saccharopine + NADP+ + H2O = 2-oxoglutarate + L-lysine + NADPH + 5 H+ NIL T
1.5.1.20-RXN 5-methyl-tetrahydrofolate + NAD(P)+ = 5,10-methylene-THF + NAD(P)H + H+ NIL T
1.5.1.15-RXN 5,10-methylene-THF + NAD+ = 5,10-methenyltetrahydrofolate + NADH NIL T
GCVP-RXN H-Gcv-protein-(lipoyl)lysine + glycine = H-protein-S-(aminomethyldihydrolipoyl)lysine + CO2 NIL T
RXN-1401 tryptamine + H2O + O2 = ammonia + indole acetaldehyde + hydrogen peroxide + H+ NIL T
PNPOXI-RXN pyridoxine-5'-phosphate + O2 = hydrogen peroxide + pyridoxal 5'-phosphate NIL T
PMPOXI-RXN pyridoxamine 5'-phosphate + O2 + H2O = ammonia + hydrogen peroxide + pyridoxal 5'-phosphate + H+ NIL T
GLUTAMATE-DEHYDROGENASE-NADP+-RXN L-glutamate + NAD(P)+ + H2O = ammonia + 2-oxoglutarate + NAD(P)H NIL T
RXN-711 campest-4-en-3-one + NADPH + H+ = (5α)-campestan-3-one + NADP+ NIL T
RXN-4229 (22α)-hydroxy-campest-4-en-3-one + NADPH + H+ = (22α)-hydroxy-5α-campestan-3-one + NADP+ NIL T
RXN0-1461 coproporphyrinogen III + O2 + 2 H+ = protoporphyrinogen IX + 2 CO2 + 2 H2O NIL T
RXN-706 episterol = 5-dehydro episterol + 2 H+ NIL T
RXN-4209 avenasterol = 5-dehydroavenasterol + 2 H+ NIL T
DIHYDROOROTOX-RXN (S)-dihydroorotate + O2 = orotate + hydrogen peroxide T NIL
ACYL-COA-OXIDASE-RXN an acyl-CoA + O2 = a trans-2-enoyl-CoA + hydrogen peroxide NIL T
GALACTONOLACTONE-DEHYDROGENASE-RXN 2 an oxidized cytochrome c + L-galactono-1,4-lactone = 2 a reduced cytochrome c + L-ascorbate NIL T
RXN66-323 cholesterol + NADP+ = 7-dehydro-cholesterol + NADPH + H+ T NIL
RXN1F-10 chlorophyllide a + NADP+ = monovinyl protochlorophyllide a + NADPH + H+ T NIL
RXN-9724 pelargonidin + 3 H+ = epiafzelechin NIL NIL
RXN-9723 delphinidin + 5 H+ = epigallocatechin NIL NIL
RXN-7741 primary fluorescent chlorophyll catabolite + NADP+ + H+ = red chlorophyll catabolite + NADPH T NIL
RXN-707 5-dehydro episterol + 2 NADPH = 24-methylenecholesterol + 2 NADP+ NIL T
RXN-4210 5-dehydroavenasterol + 2 NADPH = isofucosterol + 2 NADP+ NIL T
RXN-4144 (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol + 2 NADPH = 4α-methylfecosterol + 2 NADP+ NIL T
ENOYL-ACP-REDUCT-NADPH-RXN a 2,3,4-saturated fatty acyl-[acp] + NADP+ = a trans-Δ2-enoyl-acyl-[acp] + NADPH NIL T
ENOYL-ACP-REDUCT-NADH-RXN a 2,3,4-saturated fatty acyl-[acp] + NAD+ = a trans-Δ2-enoyl-acyl-[acp] + NADH + H+ NIL T
DIMETHUROPORDEHYDROG-RXN precorrin-2 + NAD+ = sirohydrochlorin + NADH + 2 H+ NIL T
DIHYDROPICRED-RXN tetrahydrodipicolinate + NAD(P)+ = L-2,3-dihydrodipicolinate + NAD(P)H + H+ NIL T
CYCLOHEXADIENYL-DEHYDROGENASE-RXN L-arogenate + NAD+ = L-tyrosine + CO2 + NADH NIL T
12-OXOPHYTODIENOATE-REDUCTASE-RXN OPC-8:0 + NADP+ = 12-oxo-cis-10,15-phytodienoate + NADPH + H+ NIL T
1.3.1.2-RXN dihydrouracil + NADP+ = uracil + NADPH + H+ NIL T
RXN0-1134 pyruvate + lipoate acetyltransferase N6-(lipoyl)lysine = lipoate acetyltransferase N6-(S-acetyldihydrolipoyl)lysine + CO2 NIL T
2OXOGLUTDECARB-RXN 2-oxoglutarate + dihydrolipoyltranssuccinylase N6-(lipoyl)lysine = dihydrolipoyltranssuccinylase N6-(S-succinyldihydrolipoyl)lysine + CO2 NIL T
INDOLE-3-ACETALDEHYDE-OXIDASE-RXN indole acetaldehyde + O2 + H2O = indole-3-acetate + hydrogen peroxide + H+ NIL T
1.2.3.14-RXN abscisic aldehyde + H2O + O2 = (+)-abscisate + hydrogen peroxide + H+ NIL T
RXNQT-4192 a very long chain fatty acyl-CoA + NADPH + H+ = a primary alcohol + NADP+ + coenzyme A NIL NIL
RXN-2122 18-oxo-oleate + NADP+ + H2O = octadecenedioate + NADPH + 2 H+ NIL T
RXN-1241 coniferaldehyde + NAD(P)+ + H2O = ferulate + NAD(P)H + 2 H+ NIL T
RXN-1106 feruloyl-CoA + NADPH + H+ = coniferaldehyde + NADP+ + coenzyme A NIL T
RXN-1101 4-coumaroyl-CoA + NADPH + H+ = coumaraldehyde + coenzyme A + NADP+ NIL T
RXN-1021 a fatty aldehyde + NADP+ = a very long chain fatty acyl-CoA + NADPH + H+ NIL T
N-ACETYLGLUTPREDUCT-RXN N-acetyl-L-glutamate 5-semialdehyde + phosphate + NADP+ = N-acetylglutamyl-phosphate + NADPH + H+ NIL T
GLUTSEMIALDEHYDROG-RXN L-glutamate γ-semialdehyde + phosphate + NADP+ = L-glutamate-5-phosphate + NADPH + H+ NIL T
GLUTRNAREDUCT-RXN glutamate-1-semialdehyde + tRNAGlu + NADP+ = L-glutamyl-tRNAGlu + NADPH NIL T
GAPOXNPHOSPHN-RXN D-glyceraldehyde-3-phosphate + phosphate + NAD+ = 1,3-diphosphateglycerate + NADH + H+ NIL T
ASPARTATE-SEMIALDEHYDE-DEHYDROGENASE-RXN phosphate + L-aspartate-semialdehyde + NADP+ = L-aspartyl-4-phosphate + NADPH + H+ NIL T
ALLYSINE-DEHYDROG-RXN 2-aminoadipate-6-semialdehyde + NAD+ + H2O = 2-aminoadipate + NADH + 2 H+ NIL T
1.2.1.9-RXN D-glyceraldehyde-3-phosphate + NADP+ + H2O = 3-phospho-D-glycerate + NADPH + 2 H+ NIL T
1.2.1.27-RXN methylmalonate-semialdehyde + coenzyme A + NAD+ + H2O = propionyl-CoA + bicarbonate + NADH + H+ NIL T
1.2.1.25-RXN 2-oxoisovalerate + coenzyme A + NAD+ = isobutyryl-CoA + CO2 + NADH NIL T
1.2.1.13-RXN phosphate + D-glyceraldehyde-3-phosphate + NADP+ = 1,3-diphosphateglycerate + NADPH + H+ NIL T
RXN0-748 GDP + a reduced NrdH glutaredoxin-like protein = 2'-deoxyguanosine-5'-diphosphate + an oxidized NrdH glutaredoxin-like protein + H2O NIL NO
RXN0-747 ADP + a reduced NrdH glutaredoxin-like protein = 2'-deoxyadenosine-5'-diphosphate + an oxidized NrdH glutaredoxin-like protein + H2O NIL NO
RXN0-1 a 2'-deoxyribonucleoside diphosphate + an oxidized electron acceptor + H2O = a ribonucleoside diphosphate + a reduced electron acceptor NIL NIL
RIBONUCLEOSIDE-DIP-REDUCTII-RXN dCDP + a reduced NrdH glutaredoxin-like protein + H2O = CDP + an oxidized NrdH glutaredoxin-like protein NIL T
RXN0-901 xanthine + NAD+ + H2O = urate + NADH + H+ NIL T
RXN0-884 dimethylallyl diphosphate + NAD(P)+ + H2O = 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + NAD(P)H + H+ T NIL
RXN-9725 cyanidin + NADPH = epicatechin + NADP+ + H2O NIL NIL
RXN-9720 gallocatechin + NADP+ + H2O = leucodelphinidin + NADPH + H+ NIL NIL
RXN-1484 catechin + NADP+ + H2O = leucocyanidin + NADPH + H+ T NIL
ISPH2-RXN isopentenyl diphosphate + NAD(P)+ + H2O = 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate + NAD(P)H + H+ T NIL
SUPEROX-DISMUT-RXN 2 superoxide + 2 H+ = hydrogen peroxide + O2 NIL T
SQUALENE-MONOOXYGENASE-RXN squalene + a reduced electron acceptor + O2 = (S)-2,3-epoxysqualene + an oxidized electron acceptor + H2O T NIL
RXN66-282 squalene + NADPH + O2 + H+ = (S)-2,3-epoxysqualene + NADP+ + H2O NIL NIL
ETHYL-RXN L-ascorbate + 1-aminocyclopropane-1-carboxylate + O2 + H+ = ethylene + L-dehydro-ascorbate + hydrogen cyanide + CO2 + 2 H2O NIL T
TRANS-CINNAMATE-4-MONOOXYGENASE-RXN trans-cinnamate + NADPH + O2 + H+ = 4-coumarate + NADP+ + H2O NIL T
TRANS-CINNAMATE-2-MONOOXYGENASE-RXN trans-cinnamate + NADPH + O2 + H+ = 2-coumarate + NADP+ + H2O NIL T
RXN1F-160 ent-7-α-hydroxykaurenoate + NADPH + O2 + H+ = GA12-aldehyde + NADP+ + 2 H2O NIL T
RXN-7978 zeaxanthin + NAD(P)H + O2 + H+ = antheraxanthin + NAD(P)+ + H2O NIL T
RXN-7580 ent-kaur-16-en-19-al + NADPH + O2 = ent-kaurenoate + NADP+ + H2O NIL T
RXN-5284 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + NADPH + O2 + H+ = divinyl protochlorophyllide a + NADP+ + 2 H2O NIL T
RXN-5283 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADPH + O2 + H+ = 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ + 2 H2O NIL T
RXN-5282 Mg-protoporphyrin monomethyl ester + NADPH + O2 + H+ = 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ + H2O NIL T
RXN-5242 ent-kaur-16-en-19-ol + NADPH + O2 + H+ = ent-kaur-16-en-19-al + NADP+ + 2 H2O NIL T
RXN-2581 4-coumaroylshikimate + NADPH + O2 + H+ = caffeoylshikimate + NADP+ + H2O NIL NIL
RXN-2206 homomethionine + NADPH + O2 = 4-methylthiobutanaldoxime + CO2 + NADP+ + H2O + H+ NIL T
RXN-1402 L-tryptophan + 2 NADPH + 2 O2 + 2 H+ = indole-3-acetaldoxime + CO2 + 2 NADP+ + 3 H2O NIL T
RXN-1063 oleate + 2 NADPH + O2 = 18-hydroxyoleate + 2 NADP+ + H2O NIL T
1.14.13.93-RXN (+)-abscisate + NADPH + O2 + H+ = 8'-hydroxyabscisate + NADP+ + H2O NIL T
1.14.13.79-RXN ent-kaurenoate + NADPH + O2 + H+ = ent-7-α-hydroxykaurenoate + NADP+ + H2O NIL T
1.14.13.78-RXN ent-kaur-16-ene + NADPH + O2 + H+ = ent-kaur-16-en-19-ol + NADP+ + H2O NIL T
1.14.13.70-RXN obtusifoliol + 3 NADPH + 3 O2 + 2 H+ = formate + (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol + 3 NADP+ + 4 H2O NIL T
RXN-7740 pheophorbide a + NADPH + O2 = red chlorophyll catabolite + NADP+ + H+ T NIL
RXN1F-170 gibberellin A20 + 2-oxoglutarate + O2 = gibberellin A1 + succinate + CO2 NIL T
RXN1F-168 GA44 + 2-oxoglutarate + O2 = GA19 + succinate + CO2 + H+ NIL T
RXN-774 6-deoxocathasterone + O2 + 2 H+ = 6-deoxoteasterone + H2O NIL T
MYO-INOSITOL-OXYGENASE-RXN myo-inositol + O2 = D-glucuronate + H2O + H+ NIL T
RXN-7677 7-hydroxy-chlorophyllide a + NADPH + O2 + H+ = chlorophyllide b + NADP+ + 2 H2O T NIL
RXN-7676 chlorophyllide a + NADPH + O2 + 2 H+ = 7-hydroxy-chlorophyllide a + NADP+ + H2O T NIL
RXN-698 9'-cis-neoxanthin + O2 = xanthoxin + C25-allenic-apo-aldehyde T NIL
RXN-1321 α-linolenate + O2 = 13(S)-hydroperoxylinolenate NIL T
R147-RXN 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + O2 -> 2-oxo-4-methylthiobutanoate + formate + H+ NIL T
HOMOGENTISATE-12-DIOXYGENASE-RXN homogentisate + O2 = 4-maleyl-acetoacetate + H+ NIL T
4-HYDROXYPHENYLPYRUVATE-DIOXYGENASE-RXN 4-hydroxyphenylpyruvate + O2 = CO2 + homogentisate NIL T
RXN-8635 2 betanidin + hydrogen peroxide = betanidin + betanidin quinone + 2 H2O NIL NIL
RXN-3521 2 L-ascorbate + hydrogen peroxide + 4 H+ = 2 monodehydroascorbate + 2 H2O NIL T
GLUTATHIONE-PEROXIDASE-RXN hydrogen peroxide + 2 glutathione = glutathione disulfide + 2 H2O NIL T
CATAL-RXN 2 hydrogen peroxide = 2 H2O + O2 NIL T
1.11.1.12-RXN 2 glutathione + a lipid hydroperoxide = glutathione disulfide + lipid + 2 H2O NIL T
RXN-7985 antheraxanthin + L-ascorbate + H+ = zeaxanthin + L-dehydro-ascorbate + H2O NIL T
RXN-7984 violaxanthin + L-ascorbate + H+ = antheraxanthin + L-dehydro-ascorbate + H2O NIL T
RXN-3541 L-ascorbate + O2 + 5 H+ = monodehydroascorbate + 2 H2O NIL T
1.10.2.2-RXN 2 an oxidized cytochrome c + UQH2 = 2 a reduced cytochrome c + UQ NIL T
RXN-969 glycolate + O2 = glyoxylate + hydrogen peroxide NIL NIL
UGD-RXN UDP-D-glucose + 2 NAD+ + H2O = UDP-D-glucuronate + 2 NADH + 3 H+ NIL T
RXN-7698 a (3R)-3-hydroxyacyl-CoA + NADP+ = 3-oxoacyl-CoA + NADPH + H+ T NIL
RXN-7678 7-hydroxy-chlorophyll a + NAD(P)+ = chlorophyll b + NAD(P)H + H+ T NIL
RXN-2121 18-hydroxyoleate + NADP+ = 18-oxo-oleate + NADPH + H+ NIL T
RXN-1884 L-galactose + NAD+ = L-galactono-1,4-lactone + NADH + H+ NIL T
RXN-1125 sinapaldehyde + NADPH + H+ = sinapyl-alcohol + NADP+ NIL T
RXN-1102 coumaraldehyde + NADPH + H+ = coumaryl-alcohol + NADP+ NIL T
RIBOFLAVINSYNREDUC-RXN 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate + NADP+ = 5-amino-6-(5'-phosphoribosylamino)uracil + NADPH + H+ NIL T
PGLYCDEHYDROG-RXN 3-phospho-D-glycerate + NAD+ = 3-phospho-hydroxypyruvate + NADH + H+ NIL T
OHACYL-COA-DEHYDROG-RXN a (3S)-3-hydroxyacyl-CoA + NAD+ = 3-oxoacyl-CoA + NADH NIL T
MALATE-DEH-RXN (S)-malate + NAD+ = oxaloacetate + NADH + H+ NIL T
L-LACTATE-DEHYDROGENASE-RXN L-lactate + NAD+ = pyruvate + NADH + H+ NIL T
ISOCITDEH-RXN D-threo-isocitrate + NADP+ = 2-oxoglutarate + CO2 + NADPH NIL T
IMP-DEHYDROG-RXN inosine-5'-phosphate + NAD+ + H2O = xanthosine-5-phosphate + NADH + H+ NIL T
HOMOSERDEHYDROG-RXN L-homoserine + NAD(P)+ = L-aspartate-semialdehyde + NAD(P)H + H+ NIL T
GLYCERATE-DEHYDROGENASE-RXN D-glycerate + NAD+ = hydroxypyruvate + NADH + H+ NIL T
GLU6PDEHYDROG-RXN β-D-glucose-6-phosphate + NADP+ = D-glucono-δ-lactone-6-phosphate + NADPH + H+ NIL T
DXPREDISOM-RXN 2-C-methyl-D-erythritol-4-phosphate + NADP+ = 1-deoxy-D-xylulose 5-phosphate + NADPH + H+ NIL T
DIHYDROKAEMPFEROL-4-REDUCTASE-RXN dihydrokaempferol + NADPH + 2 H+ = leucopelargonidin + NADP+ NIL T
ACETOLACTREDUCTOISOM-RXN 2,3-dihydroxy-isovalerate + NADP+ = 2-acetolactate + NADPH + H+ NIL T
6PGLUCONDEHYDROG-RXN 6-phospho-D-gluconate + NAD(P)+ = D-ribulose-5-phosphate + CO2 + NAD(P)H NIL T
3-ISOPROPYLMALDEHYDROG-RXN (2R,3S)-3-isopropylmalate + NAD+ = (2S)-2-isopropyl-3-oxosuccinate + NADH + H+ NIL T
3-HYDROXYPROPIONATE-DEHYDROGENASE-RXN 3-hydroxypropionate + NAD+ = malonate semialdehyde + NADH + H+ NIL T
3-HYDROXYISOBUTYRATE-DEHYDROGENASE-RXN 3-hydroxy-isobutyrate + NAD+ = methylmalonate-semialdehyde + NADH + H+ NIL T
3-DEHYDROSPHINGANINE-REDUCTASE-RXN sphinganine + NADP+ = 3-dehydrosphinganine + NADPH + H+ NIL T
2-DEHYDROPANTOATE-REDUCT-RXN L-pantoate + NADP+ = 2-dehydropantoate + NADPH + H+ NIL T
1.1.1.34-RXN (R)-mevalonate + 2 NADP+ + coenzyme A = (S)-3-hydroxy-3-methylglutaryl-CoA + 2 NADPH + 2 H+ NIL T
1.1.1.288-RXN xanthoxin + NAD+ = abscisic aldehyde + NADH + H+ NIL T
1.1.1.178-RXN 2-methyl-3-hydroxybutyryl-CoA + NAD+ = 2-methylacetoacetyl-CoA + NADH + H+ NIL T
RXN-9169 2-oxopentenoate = 2-oxopenta-3,4-dienoate + 2 H+ NIL NIL
SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN succinate + UQ -> fumarate + UQH2 T NIL
URA-PHOSPH-RXN phosphate + deoxyuridine = deoxyribose-1-phosphate + uracil NIL T
UDPACYLGLCNACDEACETYL-RXN UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine + H2O = UDP-3-O-(3-hydroxymyristoyl)glucosamine + acetate NIL T
SPONTPRO-RXN L-glutamate γ-semialdehyde = (S)-1-pyrroline-5-carboxylate + H2O + H+ NIL T
RXNQT-4301 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole = AMP + 4-methyl-5-(β-hydroxyethyl)thiazole phosphate NIL NIL
RXNQT-4300 glycine + L-cysteine + NAD+ = 2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole + nicotinamide NIL NIL
RXN0-2381 indole-3-glycerol-phosphate = indole + D-glyceraldehyde-3-phosphate NIL YES
RXN-8209 delphinidin-3-O-(6''-O-malonyl)-β-glucoside-3'-O-β-glucoside + UDP-D-glucose = ternatin C5 + uridine-5'-diphosphate + 2 H+ NIL NIL
RXN-8074 trans-neoxanthin = 9'-cis-neoxanthin NIL NIL
RXN-8037 coumarinate + H+ -> coumarin + H2O NIL NIL
RXN-7798 a plant ceramide (III) = a plant ceramide (IV) NIL NIL
RXN-7797 a plant ceramide (I) + NAD(P)H = a plant ceramide (III) + NAD(P)+ + H2O NIL NIL
RXN-7796 a plant ceramide (I) = a plant ceramide (II) NIL NIL
RXN-7795 an L-1-phosphatidyl-inositol + a plant ceramide (I) = an inositolphosphorylceramide + a 1,2-diacylglycerol NIL NIL
RXN-779 6α-hydroxy-castasterone = castasterone + 2 H+ NIL YES
RXN-778 6-deoxocastasterone + O2 + 2 H+ = 6α-hydroxy-castasterone + H2O NIL YES
RXN-777 6-deoxotyphasterol + O2 + 2 H+ = 6-deoxocastasterone + H2O NIL YES
RXN-776 3-dehydro-6-deoxoteasterone + 2 H+ = 6-deoxotyphasterol NIL YES
RXN-775 6-deoxoteasterone = 3-dehydro-6-deoxoteasterone + 2 H+ NIL YES
RXN-7739 chlorophyllide a + 5 H+ = pheophorbide a + Mg2+ NIL NIL
RXN-7679 7-hydroxy-chlorophyll a + NADP+ + H2O = chlorophyll a + NADPH + O2 + H+ NIL NIL
RXN-7653 eriodictyol + NADPH + O2 + H+ = luteolin + NADP+ + 2 H2O NIL NIL
RXN-7204 D-myo-inositol (3,4,6)-trisphosphate + ATP = D-myo-inositol (3,4,5,6)-tetrakisphosphate + ADP + 2 H+ NIL NIL
RXN-7203 D-myo-inositol (3,4)-bisphosphate + ATP = D-myo-inositol (3,4,6)-trisphosphate + ADP + 2 H+ NIL NIL
RXN-7202 D-myo-inositol (3)-monophosphate + ATP = D-myo-inositol (3,4)-bisphosphate + ADP + 2 H+ NIL NIL
RXN-718 3-dehydroteasterone + 2 H+ = typhasterol NIL YES
RXN-717 teasterone = 3-dehydroteasterone + 2 H+ NIL YES
RXN-714 (6α)-hydroxycampestanol = 6-oxocampestanol + 2 H+ NIL YES
RXN-712 (5α)-campestan-3-one + 2 H+ = campestanol NIL YES
RXN-6425 1-(3-aminopropyl)-pyrrolinium -> 1,5-diazabicyclononane + H+ NIL NIL
RXN-6424 1-(3-aminopropyl)-4-aminobutanal -> 1-(3-aminopropyl)-pyrrolinium + H2O NIL NIL
RXN-6423 4-aminobutanal -> 1-pyrroline + H2O NIL NIL
RXN-6321 5,10-methenyltetrahydrofolate + H2O = 5-formyl-tetrahydrofolate + 3 H+ NIL NIL
RXN-5481 UDP-4-dehydro-6-deoxy-D-glucose + NADPH + H+ = UDP-L-rhamnose + NADP+ NIL NIL
RXN-5472 (glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-glucosyl phosphate = oligosaccharide-diphosphodolichol + dolichyl-phosphate + H+ NIL NIL
RXN-5469 (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ NIL NIL
RXN-5468 (mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ NIL NIL
RXN-5466 (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl β-D-mannosyl phosphate = (mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol + dolichyl-phosphate + H+ NIL NIL
RXN-5465 (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)5-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ NIL NIL
RXN-5464 (mannosyl)3-(N-acetylglucosaminyl)2-diphosphodolichol + GDP-α-D-mannose = (mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol + GDP + H+ NIL NIL
RXN-4542 cis-zeatin riboside monophosphate + H2O = cis-zeatin riboside + phosphate NIL NIL
RXN-4541 cis-zeatin riboside + H2O = D-ribose + cis-zeatin NIL NIL
RXN-4318 trans-zeatin riboside + H2O = D-ribose + trans-zeatin NIL YES
RXN-4317 isopentenyladenine + H2O = trans-zeatin + 2 H+ NIL YES
RXN-4316 isopentenyl adenosine + H2O = trans-zeatin riboside + 2 H+ NIL YES
RXN-4315 isopentenyl adenosine + H2O = D-ribose + isopentenyladenine NIL YES
RXN-4314 trans-zeatin riboside monophosphate + H2O = trans-zeatin riboside + phosphate NIL YES
RXN-4313 N6-(dimethylallyl)adenosine 5'-phosphate + H2O = isopentenyl adenosine + phosphate NIL YES
RXN-4312 trans-zeatin riboside diphosphate + H2O = trans-zeatin riboside monophosphate + phosphate + H+ NIL YES
RXN-4311 isopentenyladenosine-5'-diphosphate + H2O = N6-(dimethylallyl)adenosine 5'-phosphate + phosphate + H+ NIL YES
RXN-4310 trans-zeatin riboside triphosphate + H2O = trans-zeatin riboside diphosphate + phosphate + 2 H+ NIL YES
RXN-4309 isopentenyladenosine-5'-triphosphate + H2O = isopentenyladenosine-5'-diphosphate + phosphate + 2 H+ NIL YES
RXN-4308 N6-(dimethylallyl)adenosine 5'-phosphate + NADPH + H2O = trans-zeatin riboside monophosphate + NADP+ + 3 H+ NIL YES
RXN-4306 isopentenyladenosine-5'-diphosphate + NADPH + H2O = trans-zeatin riboside diphosphate + NADP+ + 3 H+ NIL YES
RXN-4304 isopentenyladenosine-5'-triphosphate + NADPH + H2O = trans-zeatin riboside triphosphate + NADP+ + 3 H+ NIL YES
RXN-4241 6-deoxotyphasterol + O2 = typhasterol + H2O NIL YES
RXN-4228 (22α)-hydroxy-5α-campestan-3-one + 2 H+ = 6-deoxocathasterone NIL YES
RXN-4226 (22α)-hydroxy-campesterol = (22α)-hydroxy-campest-4-en-3-one + 2 H+ NIL YES
RXN-4224 Δ24-25-sitosterol + 2 H+ = sitosterol NIL YES
RXN-4222 24-methylenecholesterol = 24-methyldesmosterol NIL YES
RXN-4221 isofucosterol = Δ24-25-sitosterol NIL YES
RXN-3523 2 monodehydroascorbate -> L-ascorbate + L-dehydro-ascorbate + 3 H+ NIL YES
RXN-2561 2-methyl-6-phytyl-1,4-benzoquinone = δ-tocopherol NIL YES
RXN-2543 2,3-dimethyl-6-phytyl-1,4-benzoquinone = γ-tocopherol NIL YES
RXN-2541 homogentisate + phytyl diphosphate + H+ = CO2 + diphosphate + 2-methyl-6-phytyl-1,4-benzoquinone NIL YES
RXN-2224 3-hydroxypropyl-glucosinolate + benzoyl-CoA = 3-benzoyloxypropyl-glucosinolate + coenzyme A NIL NIL
RXN-2223 3-methylsulfinylpropyl-glucosinolate = 3-hydroxypropyl-glucosinolate NIL NIL
RXN-2222 3-methylsulfinylpropyl-glucosinolate = 2-propenyl-glucosinolate NIL NIL
RXN-2221 3-methylthiopropyl-glucosinolate = 3-methylsulfinylpropyl-glucosinolate NIL NIL
RXN-2207 4-methylthiobutanaldoxime + L-cysteine + 2 NADPH + O2 = S-(4-methylthiobutylhydroximoyl)-L-cysteine + 2 NADP+ + 2 H2O NIL NIL
RXN-1603 2-monoacylglycerol -> 1-monoacylglycerol NIL NIL
RXN-1408 indole + acetate = indole-3-acetate + 2 H+ NIL NO
RXN-1406 N-hydroxyl-tryptamine = indole-3-acetaldoxime + 2 H+ NIL NO
RXN-1405 tryptamine + NADPH + O2 = N-hydroxyl-tryptamine + NADP+ + H2O NIL YES
RXN-1345 13(S)-hydroperoxylinolenate = 12-oxo-cis-9-dodecenoate + cis-3-hexenal NIL NO
RXN-1121 ferulate + NADPH + O2 + H+ = 5-hydroxyferulate + NADP+ + H2O NIL YES
RXN-1103 4-coumarate + NADPH + O2 + 3 H+ = trans-caffeate + NADP+ + H2O NIL YES
RXN-1023 a secondary alcohol = a ketone NIL NIL
RXN-1022 an alkane = a secondary alcohol NIL YES
RIBOPHOSPHAT-RXN 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate + H2O = 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione + phosphate NIL T
R83-RXN 2-hydroxy-3-keto-5-methylthio-1-phosphopentene + H2O = 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + phosphate NIL NIL
R82-RXN 5-(methylthio)-2,3-dioxopentyl phosphate = 2-hydroxy-3-keto-5-methylthio-1-phosphopentene + H+ NIL YES
PYRIMSYN1-RXN 5-aminoimidazole ribonucleotide + S-adenosyl-L-methionine = hydroxymethylpyrimidine phosphate + 5'-deoxyadenosine + L-methionine NIL YES
PSII-RXN 4 e- + O2 + 4 H+ -> 2 H2O NIL YES
LUMAZINESYN-RXN 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione + L-3,4-dihydroxybutan-2-one-4-phosphate = 6,7-dimethyl-8-(1-D-ribityl)lumazine + phosphate + 2 H2O + H+ NIL YES
GCVMULTI-RXN glycine + tetrahydrofolate + NAD+ = ammonia + CO2 + 5,10-methylene-THF + NADH + H+ NIL NO
2OXOGLUTARATEDEH-RXN 2-oxoglutarate + coenzyme A + NAD+ = succinyl-CoA + CO2 + NADH NIL T
2KETO-4METHYL-PENTANOATE-DEHYDROG-RXN 4-methyl-2-oxopentanoate + coenzyme A + NAD+ = isovaleryl-CoA + CO2 + NADH NIL T
2KETO-3METHYLVALERATE-RXN 2-keto-3-methyl-valerate + NAD+ + coenzyme A = S-2-methyl-butyryl-CoA + CO2 + NADH NIL T
2-KETO-ADIPATE-DEHYDROG-RXN 2-oxoadipate + NAD+ + coenzyme A = CO2 + glutaryl-CoA + NADH NIL T
812 Reactions are present in BrachyCyc but not in PlantCyc. (812 already deleted)
ID Name
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-1281
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID TRANS-RXN0-237
:CLASS REACTION
:REF-MERGE-CANDIDATES (RXN0-5244)
:LOCAL-MERGE-CANDIDATES (RXN0-5244)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN490-3650
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5265
:CLASS REACTION
:REF-MERGE-CANDIDATES (PSII-RXN)
:LOCAL-MERGE-CANDIDATES (PSII-RXN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5257
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
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:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5254
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9928
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9790
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9787
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-10658
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RNA-3-PHOSPHATE-CYCLASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID DNA-LIGASE-ATP-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID UDP-NACMURALGLDAPLIG-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID UDP-NACMURALGLDAPAALIG-RXN
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID UDP-NACMURALA-GLU-LIG-RXN
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:REF-MERGE-CANDIDATES NIL
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:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID UDP-NACMUR-ALA-LIG-RXN
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:DELETED? NIL
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* #S(MISSING-FRAME :ID UBIQUITIN--PROTEIN-LIGASE-RXN
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:DELETED? NIL
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* #S(MISSING-FRAME :ID DALADALALIG-RXN
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:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 6.3.2.25-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID SUCCINATE--COA-LIGASE-GDP-FORMING-RXN
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:DELETED? NIL
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* #S(MISSING-FRAME :ID RXN-9917
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:DELETED? NIL
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* #S(MISSING-FRAME :ID RXN-9673
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* #S(MISSING-FRAME :ID RXN-9623
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:SELECTED-FOR-DELETE? NIL
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* #S(MISSING-FRAME :ID RXN-8988
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
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* #S(MISSING-FRAME :ID RXN-1122
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-10695
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID R223-RXN
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
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:CLASS REACTION
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* #S(MISSING-FRAME :ID GLUTRACE-RXN
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:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:SELECTED-FOR-MERGE NIL
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:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN-6763
:CLASS REACTION
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:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN0-2601
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* #S(MISSING-FRAME :ID 4.2.99.18-RXN
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* #S(MISSING-FRAME :ID RXN-10005
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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* #S(MISSING-FRAME :ID RXN-7908
:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN-7567
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* #S(MISSING-FRAME :ID RXN-10705
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* #S(MISSING-FRAME :ID RXN-10704
:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN-10697
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* #S(MISSING-FRAME :ID R9-RXN
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:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID NITRILE-HYDRATASE-RXN
:CLASS REACTION
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* #S(MISSING-FRAME :ID ITACONYL-COA-HYDRATASE-RXN
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* #S(MISSING-FRAME :ID HYDROPEROXIDE-DEHYDRATASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID FABAUNSATDEHYDR-RXN
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:LOCAL-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID CARBODEHYDRAT-RXN
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* #S(MISSING-FRAME :ID 4.2.1.99-RXN
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* #S(MISSING-FRAME :ID OCTADECANAL-DECARBONYLASE-RXN
:CLASS REACTION
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:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID DEOXYRIBODIPYRIMIDINE-PHOTOLYASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID CITRAMALYL-COA-LYASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID SPHINGANINE-1-PHOSPHATE-ALDOLASE-RXN
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:REF-MERGE-CANDIDATES NIL
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:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN0-5234
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8631
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID LTAA-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-7692
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-7643
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-10642
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID PYRUVATE-DECARBOXYLASE-RXN
:CLASS REACTION
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID AMINO-CARBOXYMUCONATE-SEMIALDEHYDE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 4.1.1.32-RXN
:CLASS REACTION
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN0-5462
:CLASS REACTION
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:LOCAL-MERGE-CANDIDATES (3.6.5.3-RXN
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3.6.5.1-RXN
3.6.5.4-RXN)
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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3.6.5.1-RXN
RXN0-5462)
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 3.6.5.3-RXN
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3.6.5.4-RXN
RXN0-5462)
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 3.6.5.2-RXN
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3.6.5.4-RXN
RXN0-5462)
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 3.6.5.1-RXN
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3.6.5.4-RXN
RXN0-5462)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID ADENYLYLSULFATASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-4401
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN0-1441
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID NUCLEOTIDE-PYROPHOSPHATASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID NUCLEOSIDE-TRIPHOSPHATASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
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:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID NUCLEOSIDE-DIPHOSPHATASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID M7G5PPPN-PYROPHOSPHATASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID FAD-PYROPHOSPHATASE-RXN
:CLASS REACTION
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID BIS5-ADENOSYL-TRIPHOSPHATASE-RXN
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ATP-PYROPHOSPHATASE-RXN
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (ASNSYNB-RXN
NAD-SYNTH-GLN-RXN
GMP-SYN-GLUT-RXN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID APYRASE-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES (PEPSYNTH-RXN
2.7.9.3-RXN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID ADPSUGPPHOSPHAT-RXN
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:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ADENOSINETRIPHOSPHATASE-RXN
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:REF-MERGE-CANDIDATES (RXN1F-20)
:LOCAL-MERGE-CANDIDATES (3.6.3.1-RXN
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FGAMSYN-RXN
CTPSYN-RXN
6.3.4.16-RXN
5-OXOPROLINASE-ATP-HYDROLYSING-RXN
CARBPSYN-RXN
TRANS-RXNAVI-26452)
:SELECTED-FOR-DELETE? NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-DELETE? NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN0-2602
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:REF-MERGE-CANDIDATES NIL
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:REF-MERGE-CANDIDATES NIL
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* #S(MISSING-FRAME :ID RXN0-5226
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:REF-MERGE-CANDIDATES NIL
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* #S(MISSING-FRAME :ID RXN0-5183
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN0-5181
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* #S(MISSING-FRAME :ID RXN0-5146
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* #S(MISSING-FRAME :ID RXN-9985
:CLASS REACTION
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* #S(MISSING-FRAME :ID RXN-9024
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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* #S(MISSING-FRAME :ID RXN-4301
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:REF-MERGE-CANDIDATES NIL
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* #S(MISSING-FRAME :ID MALTODEXGLUCOSID-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID KETOLACTOSE-RXN
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* #S(MISSING-FRAME :ID GLUCOSYLCERAMIDASE-RXN
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* #S(MISSING-FRAME :ID GALACTOSYLCERAMIDASE-RXN
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* #S(MISSING-FRAME :ID RXN3O-458
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-10038
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:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID HEXOKINASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID GLYCERONE-KINASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID DURIDKI-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID DIACYLGLYKIN-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID CYTIDINEKIN-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID CERAMIDE-KINASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 6-PHOSPHOFRUCTO-2-KINASE-RXN
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:SELECTED-FOR-MERGE NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 2.7.1.160-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 2.7.1.158-RXN
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:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 2.7.1.153-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 2.7.1.150-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 2.7.1.127-RXN
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:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 1PFRUCTPHOSN-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 1-PHOSPHATIDYLINOSITOL-KINASE-RXN
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:SELECTED-FOR-MERGE NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RIBOSYLNICOTINAMIDE-KINASE-RXN
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID SERINE--PYRUVATE-AMINOTRANSFERASE-RXN
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:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID SERINE--GLYOXYLATE-AMINOTRANSFERASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN3O-4157
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-7571
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-10721
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID RXN-10139
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:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID ORNITHINE--OXO-ACID-AMINOTRANSFERASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID ALANINE--GLYOXYLATE-AMINOTRANSFERASE-RXN
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:SELECTED-FOR-MERGE NIL
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* #S(MISSING-FRAME :ID 3-SULFINOALANINE-AMINOTRANSFERASE-RXN
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:REF-MERGE-CANDIDATES NIL
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:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1.1.1.170-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID 1.1.1.145-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5330
:CLASS REACTION
:REF-MERGE-CANDIDATES (NADH-DEHYDROG-A-RXN)
:LOCAL-MERGE-CANDIDATES (NADH-DEHYDROG-A-RXN)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5260
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5258
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9927
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN3O-227
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN3O-218
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN3O-203
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN3O-1120
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN3O-1118
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-902
:CLASS REACTION
:REF-MERGE-CANDIDATES (RXN-7682)
:LOCAL-MERGE-CANDIDATES (RXN-7682)
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5473
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5393
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN0-5391
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9348
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9285
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9279
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-9236
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8796
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8795
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8794
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8791
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8790
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8789
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8755
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8754
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8753
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8752
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-8751
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-5183
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-10639
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-10058
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID RXN-10057
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID R62-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID R128-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID R127-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID QUINOLINATE-SYNTHE-MULTI-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DEOXYINOPHOSPHOR-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID DEOXYADENPHOSPHOR-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ADDALT-RXN
:CLASS REACTION
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
Pathways
58 Pathways have toplogical differences between BrachyCyc and PlantCyc.
ID Name Slot BrachyCyc Value PlantCyc Value
PWY-3781 aerobic respiration -- electron donor II PRIMARIES ((NADH-DEHYDROG-A-RXN (|Ubiquinones| NADH) (|Ubiquinols| NAD)) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN (|Ubiquinones| SUC) (|Ubiquinols| FUM)) (CYTOCHROME-C-OXIDASE-RXN (OXYGEN-MOLECULE) (WATER)) (1.10.2.2-RXN (|Cytochromes-C| |Ubiquinols|) (|Cytochromes-C-Reduced| |Ubiquinones|))) ((SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN (|Ubiquinones| SUC) (|Ubiquinols| FUM)) (CYTOCHROME-C-OXIDASE-RXN (OXYGEN-MOLECULE) (WATER)) (1.10.2.2-RXN (|Cytochromes-C| |Ubiquinols|) (|Cytochromes-C-Reduced| |Ubiquinones|)))
PREDECESSORS ((SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN 1.10.2.2-RXN) (NADH-DEHYDROG-A-RXN 1.10.2.2-RXN) (1.10.2.2-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) (1.10.2.2-RXN NADH-DEHYDROG-A-RXN) (CYTOCHROME-C-OXIDASE-RXN 1.10.2.2-RXN) (1.10.2.2-RXN CYTOCHROME-C-OXIDASE-RXN)) ((SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN 1.10.2.2-RXN) (1.10.2.2-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) (CYTOCHROME-C-OXIDASE-RXN 1.10.2.2-RXN) (1.10.2.2-RXN CYTOCHROME-C-OXIDASE-RXN))
PWY-4302 aerobic respiration -- electron donor III PRIMARIES ((RXN-6884 (|Reduced-Ferroproteins| OXYGEN-MOLECULE) (|Oxidized-Ferroproteins| WATER)) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN (|Ubiquinones| SUC) (|Ubiquinols| FUM)) (NADH-DEHYDROG-A-RXN (|Ubiquinones| NADH) (|Ubiquinols| NAD)) (RXN-6883 (|Oxidized-Ferroproteins| |Ubiquinols|) (|Reduced-Ferroproteins| |Ubiquinones|))) ((RXN-6884 (|Reduced-Ferroproteins| OXYGEN-MOLECULE) (|Oxidized-Ferroproteins| WATER)) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN (|Ubiquinones| SUC) (|Ubiquinols| FUM)) (RXN-6883 (|Oxidized-Ferroproteins| |Ubiquinols|) (|Reduced-Ferroproteins| |Ubiquinones|)))
PREDECESSORS ((RXN-6883 RXN-6884) (RXN-6884 RXN-6883) (RXN-6883 SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN RXN-6883) (RXN-6883 NADH-DEHYDROG-A-RXN) (NADH-DEHYDROG-A-RXN RXN-6883)) ((RXN-6883 RXN-6884) (RXN-6884 RXN-6883) (RXN-6883 SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN RXN-6883))
PWY-101 photosynthesis light reactions PRIMARIES (1.18.1.2-RXN NIL (NADPH)) NIL
PREDECESSORS ((1.18.1.2-RXN RXN490-3650) (RXN490-3650 PSII-RXN)) ((RXN-924 PSII-RXN) (PSII-RXN))
REACTION-LIST (1.18.1.2-RXN RXN490-3650 PSII-RXN) (RXN-924 PSII-RXN)
PHOTOALL-PWY oxygenic photosynthesis PREDECESSORS ((GAPDHSYNEC-RXN RXN-924) PWY-101 CALVIN-PWY) (PWY-101 CALVIN-PWY)
PWY-5484 glycolysis II LAYOUT-ADVICE (REVERSIBLE-RXNS F16ALDOLASE-RXN 2PGADEHYDRAT-RXN 3PGAREARR-RXN PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN PGLUCISOM-RXN) NIL
PRIMARIES NIL ((PYRUVFORMLY-RXN (PYRUVATE) (FORMATE ACETYL-COA)) (TRIOSEPISOMERIZATION-RXN (DIHYDROXY-ACETONE-PHOSPHATE) NIL))
PREDECESSORS ((F16BDEPHOS-RXN 6PFRUCTPHOS-RXN) (6PFRUCTPHOS-RXN F16BDEPHOS-RXN) (PEPDEPHOS-RXN PEPSYNTH-RXN) (PEPSYNTH-RXN PEPDEPHOS-RXN) (F16ALDOLASE-RXN 6PFRUCTPHOS-RXN) (TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN) (GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN) (PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN) (3PGAREARR-RXN PHOSGLYPHOS-RXN) (2PGADEHYDRAT-RXN 3PGAREARR-RXN) (PEPDEPHOS-RXN 2PGADEHYDRAT-RXN)) ((F16ALDOLASE-RXN 6PFRUCTPHOS-RXN) (GAPOXNPHOSPHN-RXN F16ALDOLASE-RXN) (TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN) (GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN) (PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN) (3PGAREARR-RXN PHOSGLYPHOS-RXN) (2PGADEHYDRAT-RXN 3PGAREARR-RXN) (PEPDEPHOS-RXN 2PGADEHYDRAT-RXN))
REACTION-LIST (F16BDEPHOS-RXN PEPSYNTH-RXN 6PFRUCTPHOS-RXN F16ALDOLASE-RXN TRIOSEPISOMERIZATION-RXN GAPOXNPHOSPHN-RXN PHOSGLYPHOS-RXN 3PGAREARR-RXN 2PGADEHYDRAT-RXN PEPDEPHOS-RXN) (PEPDEPHOS-RXN 2PGADEHYDRAT-RXN 3PGAREARR-RXN PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN 6PFRUCTPHOS-RXN)
PWY-561 superpathway of glyoxylate cycle POLYMERIZATION-LINKS NIL (ACYL-COA KETOACYLCOATHIOL-RXN ACYL-COA-OXIDASE-RXN)
LAYOUT-ADVICE (CYCLE-TOP-CPD . FUM) NIL
PRIMARIES NIL ((SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN (SUC) (FUM)) (ISOCIT-CLEAV-RXN (THREO-DS-ISO-CITRATE |threo-ds-iso-citrate|) (SUC GLYOX)) (ACONITATEHYDR-RXN (CIS-ACONITATE) (THREO-DS-ISO-CITRATE |threo-ds-iso-citrate|)) (CITSYN-RXN (ACETYL-COA OXALACETIC_ACID) (CIT)) (KETOACYLCOATHIOL-RXN (3-KETOACYL-COA) (ACYL-COA)) (MALSYN-RXN (GLYOX) (MAL)) (ACONITATEDEHYDR-RXN (CIT) (CIS-ACONITATE)) (PEPCARBOX-RXN (OXALACETIC_ACID) (PHOSPHO-ENOL-PYRUVATE)) (MALATE-DEH-RXN (MAL) (OXALACETIC_ACID)) (MAL-DEH-GLYOX-RXN (MAL) (OXALACETIC_ACID)) (|SUCCINATE-DEHYDROGENASE-(UBIQUINONE)-RXN| (SUC) (FUM)) (PEPCARBOXYKIN-RXN (OXALACETIC_ACID) (PHOSPHO-ENOL-PYRUVATE)) (FUMHYDR-RXN (FUM) (MAL)))
PREDECESSORS ((FUMHYDR-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) GLYOXYLATE-BYPASS (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN ISOCIT-CLEAV-RXN) (MALATE-DEH-RXN FUMHYDR-RXN) (PEPCARBOXYKIN-RXN MALATE-DEH-RXN)) ((PEPCARBOXYKIN-RXN MAL-DEH-GLYOX-RXN) (MAL-DEH-GLYOX-RXN FUMHYDR-RXN) (FUMHYDR-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN) (SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN ISOCIT-CLEAV-RXN) (CITSYN-RXN KETOACYLCOATHIOL-RXN) GLYOXYLATE-BYPASS PWY-5136)
REACTION-LIST (MALATE-DEH-RXN PEPCARBOXYKIN-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN FUMHYDR-RXN GLYOXYLATE-BYPASS) (PEPCARBOXYKIN-RXN MAL-DEH-GLYOX-RXN FUMHYDR-RXN SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN GLYOXYLATE-BYPASS PWY-5136)
DETOX1-PWY removal of superoxide radicals PRIMARIES ((SUPEROX-DISMUT-RXN (SUPER-OXIDE) (HYDROGEN-PEROXIDE)) (CATAL-RXN (HYDROGEN-PEROXIDE) (OXYGEN-MOLECULE))) ((SUPEROX-DISMUT-RXN (SUPER-OXIDE PROTON) (OXYGEN-MOLECULE HYDROGEN-PEROXIDE)) (CATAL-RXN (HYDROGEN-PEROXIDE) (OXYGEN-MOLECULE)))
PWY-381 nitrate reduction II (assimilatory) PRIMARIES ((GLUTAMINESYN-RXN (AMMONIA) (GLN))) ((NITRATE-REDUCTASE-NADH-RXN (NITRATE) (NITRITE)) (GLUTAMINESYN-RXN (AMMONIA) (GLN)))
PWY-4984 urea cycle PRIMARIES ((6.3.4.16-RXN (AMMONIA) (CARBAMOYL-P))) ((ARGINASE-RXN (ARG) (L-ORNITHINE)) (ARGSUCCINSYN-RXN (L-CITRULLINE) (L-ARGININO-SUCCINATE)) (ORNCARBAMTRANSFER-RXN (L-ORNITHINE) (L-CITRULLINE)) (6.3.4.16-RXN (AMMONIA) (CARBAMOYL-P)))
PREDECESSORS ((ORNCARBAMTRANSFER-RXN 6.3.4.16-RXN) (ARGSUCCINSYN-RXN ORNCARBAMTRANSFER-RXN) (ARGSUCCINLYA-RXN ARGSUCCINSYN-RXN) (ARGINASE-RXN ARGSUCCINLYA-RXN) (ORNCARBAMTRANSFER-RXN ARGINASE-RXN)) ((6.3.4.16-RXN) (ARGINASE-RXN ARGSUCCINLYA-RXN) (ARGSUCCINLYA-RXN ARGSUCCINSYN-RXN) (ARGSUCCINSYN-RXN ORNCARBAMTRANSFER-RXN) (ORNCARBAMTRANSFER-RXN ARGINASE-RXN))
PWY-5136 fatty acid β-oxidation II (core pathway) PRIMARIES ((OHACYL-COA-DEHYDROG-RXN (L-3-HYDROXYACYL-COA) (3-KETOACYL-COA)) (KETOACYLCOATHIOL-RXN (3-KETOACYL-COA) (ACYL-COA)) (ENOYL-COA-HYDRAT-RXN (TRANS-D2-ENOYL-COA) (L-3-HYDROXYACYL-COA)) (ACYLCOASYN-RXN (|Fatty-Acids|) (ACYL-COA)) (ACYL-COA-OXIDASE-RXN (ACYL-COA) (TRANS-D2-ENOYL-COA)) (CATAL-RXN NIL NIL)) ((ACYLCOASYN-RXN (|afattyacid|) (ACYL-COA)) (OHACYL-COA-DEHYDROG-RXN (L-3-HYDROXYACYL-COA) (3-KETOACYL-COA)) (KETOACYLCOATHIOL-RXN (3-KETOACYL-COA) (ACYL-COA)) (ENOYL-COA-HYDRAT-RXN (TRANS-D2-ENOYL-COA) (L-3-HYDROXYACYL-COA)) (ACYL-COA-OXIDASE-RXN (ACYL-COA) (TRANS-D2-ENOYL-COA)) (CATAL-RXN NIL NIL))
LIPASYN-PWY phospholipases PRIMARIES ((3.1.4.11-RXN (PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA) (DIACYLGLYCEROL)) (PHOSPHOLIPASE-C-RXN (PHOSPHATIDYLCHOLINE) (DIACYLGLYCEROL)) (PHOSPHOLIPASE-A2-RXN (PHOSPHATIDYLCHOLINE) (|1-Acylglycero-Phosphocholines| |Fatty-Acids|)) (PHOSPHOLIPASE-A1-RXN (PHOSPHATIDYLCHOLINE) (|2-Acylglycero-Phosphocholines|)) (PHOSCHOL-RXN (PHOSPHATIDYLCHOLINE) (L-PHOSPHATIDATE))) ((PHOSCHOL-RXN (PHOSPHATIDYLCHOLINE) (L-PHOSPHATIDATE)) (PHOSPHOLIPASE-A2-RXN (PHOSPHATIDYLCHOLINE) (|1-Acylglycero-Phosphocholines| |Fatty-Acids|)) (PHOSPHOLIPASE-A1-RXN (PHOSPHATIDYLCHOLINE) (|2-Acylglycero-Phosphocholines|)) (3.1.4.11-RXN (PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA) (DIACYLGLYCEROL INOSITOL-1-4-5-TRISPHOSPHATE)))
PWY-3801 sucrose degradation to ethanol and lactate (anaerobic) PREDECESSORS (PWY-5486 PWY-5481 PWY-5484 (PEPDEPHOS-RXN 2PGADEHYDRAT-RXN) (RXN-6161 PEPDEPHOS-RXN) (L-LACTATE-DEHYDROGENASE-RXN PEPDEPHOS-RXN) (GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN) (TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN) (PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN) (GAPOXNPHOSPHN-RXN F16ALDOLASE-RXN) (F16ALDOLASE-RXN 6PFRUCTPHOS-RXN) (GLUC1PURIDYLTRANS-RXN SUCROSE-SYNTHASE-RXN) (SUCROSE-SYNTHASE-RXN) (FRUCTOKINASE-RXN SUCROSE-SYNTHASE-RXN) (6PFRUCTPHOS-RXN FRUCTOKINASE-RXN) (3PGAREARR-RXN PHOSGLYPHOS-RXN) (2PGADEHYDRAT-RXN 3PGAREARR-RXN) (ALCOHOL-DEHYDROG-RXN RXN-6161) (PHOSPHOGLUCMUT-RXN GLUC1PURIDYLTRANS-RXN) (6PFRUCTPHOS-RXN RXN-6182) (RXN-6182 PHOSPHOGLUCMUT-RXN)) ((6PFRUCTPHOS-RXN FRUCTOKINASE-RXN) (6PFRUCTPHOS-RXN PGLUCISOM-RXN) (2.7.1.90-RXN PGLUCISOM-RXN) (L-LACTATE-DEHYDROGENASE-RXN PEPDEPHOS-RXN) (RXN-6161 PEPDEPHOS-RXN) PWY-5481 PWY-5486 PWY-1042 PWY-621)
REACTION-LIST (PWY-5486 PWY-5481 RXN-6182 PHOSPHOGLUCMUT-RXN PEPDEPHOS-RXN RXN-6161 ALCOHOL-DEHYDROG-RXN L-LACTATE-DEHYDROGENASE-RXN 2PGADEHYDRAT-RXN 3PGAREARR-RXN PHOSGLYPHOS-RXN GAPOXNPHOSPHN-RXN TRIOSEPISOMERIZATION-RXN F16ALDOLASE-RXN 6PFRUCTPHOS-RXN FRUCTOKINASE-RXN GLUC1PURIDYLTRANS-RXN SUCROSE-SYNTHASE-RXN) (PWY-5481 PWY-5486 PWY-1042 PWY-621 RXN-6161 ALCOHOL-DEHYDROG-RXN)
MANNCAT-PWY D-mannose degradation PRIMARIES NIL ((MANNPISOM-RXN (MANNOSE-6P) (FRUCTOSE-6P)) (RXNQT-4180 (MANNOSE) (MANNOSE-6P)))
PREDECESSORS NIL ((MANNPISOM-RXN RXNQT-4180) (RXNQT-4180))
REACTION-LIST (MANNPISOM-RXN) (RXNQT-4180 MANNPISOM-RXN)
PWY-701 methionine degradation II PREDECESSORS (METHIONINE-GAMMA-LYASE-RXN) NIL
ASPARAGINE-DEG1-PWY asparagine degradation I PREDECESSORS (ASPARAGHYD-RXN) NIL
ALANINE-DEG3-PWY alanine degradation III PREDECESSORS (ALANINE-AMINOTRANSFERASE-RXN) NIL
PWY-5698 allantoin degradation to ureidoglycolate II (ammonia producing) PREDECESSORS ((ALLANTOINASE-RXN RXN0-5473) (URUR-RXN ALLANTOATE-DEIMINASE-RXN) (ALLANTOATE-DEIMINASE-RXN ALLANTOINASE-RXN)) ((URUR-RXN ALLANTOATE-DEIMINASE-RXN) (ALLANTOATE-DEIMINASE-RXN ALLANTOINASE-RXN))
REACTION-LIST (RXN0-5473 URUR-RXN ALLANTOATE-DEIMINASE-RXN ALLANTOINASE-RXN) (URUR-RXN ALLANTOATE-DEIMINASE-RXN ALLANTOINASE-RXN)
PWY-4261 glycerol degradation IV PRIMARIES ((RXN-9927 (GLYCEROL-3P) (DIHYDROXY-ACETONE-PHOSPHATE)) (GLYCEROL-KIN-RXN (GLYCEROL) (GLYCEROL-3P))) ((RXN-6841 (GLYCEROL-3P) (DIHYDROXY-ACETONE-PHOSPHATE)) (GLYCEROL-KIN-RXN (GLYCEROL) (GLYCEROL-3P)))
PREDECESSORS (RXN-9927 GLYCEROL-KIN-RXN) (RXN-6841 GLYCEROL-KIN-RXN)
REACTION-LIST (RXN-9927 GLYCEROL-KIN-RXN) (RXN-6841 GLYCEROL-KIN-RXN)
PWY-5942 trans-lycopene biosynthesis PREDECESSORS ((1.14.99.30-RXN RXN-8022) PWY-6287) ((1.14.99.30-RXN RXN-8022) (2.5.1.32-RXN) (RXN-8002 2.5.1.32-RXN) (RXN-8023 RXN-8002) (RXN-8024 RXN-8023) (RXN-8022 RXN-8024))
REACTION-LIST (PWY-6287 1.14.99.30-RXN) (RXN-8024 RXN-8023 RXN-8002 2.5.1.32-RXN 1.14.99.30-RXN RXN-8022)
PWY-5868 simple coumarins biosynthesis PRIMARIES ((RXN-9271 NIL (CPD-9836)) (RXN-9272 (SCOPOLETIN) (CPD-9836)) (RXN-9289 (CPD-8097) (CPD-9831)) (2.3.1.133-RXN (P-COUMAROYL-COA) (CPD-412))) ((RXN-9289 (CPD-8097) (CPD-9831)) (2.3.1.133-RXN (P-COUMAROYL-COA) (CPD-412)))
PREDECESSORS ((RXN-9272 RXN-9263) (RXN-9272 RXN-9270) (RXN-9271 RXN-9265) (RXN-9274 RXN-9289) (RXN-9289 RXN-9268) (RXN-9274 RXN-9265) (RXN-9273 RXN-9270) (RXN-9273 RXN-9263) (RXN-9270 RXN-9269) (RXN-1104 RXN-9266) (RXN-9269 RXN-1104) (RXN-9263 RXN-9268) (RXN-9268 RXN-9267) (RXN-9267 RXN-9266) (RXN-9266 RXN-2581) (RXN-2581 2.3.1.133-RXN) (2.3.1.133-RXN 4-COUMARATE--COA-LIGASE-RXN) (4-COUMARATE--COA-LIGASE-RXN) (RXN-9260) (RXN-9265 RXN-9264) (RXN-9263 RXN-9262) (RXN-9264 RXN-9261) (RXN-9262 RXN-9261) (RXN-9261 RXN-9260)) ((RXN-9271 RXN-9265) (RXN-9274 RXN-9289) (RXN-9289 RXN-9268) (RXN-9274 RXN-9265) (RXN-9272 RXN-9263) (RXN-9273 RXN-9270) (RXN-9273 RXN-9263) (RXN-9270 RXN-9269) (RXN-1104 RXN-9266) (RXN-9269 RXN-1104) (RXN-9263 RXN-9268) (RXN-9268 RXN-9267) (RXN-9267 RXN-9266) (RXN-9266 RXN-2581) (RXN-2581 2.3.1.133-RXN) (2.3.1.133-RXN 4-COUMARATE--COA-LIGASE-RXN) (4-COUMARATE--COA-LIGASE-RXN) (RXN-9260) (RXN-9265 RXN-9264) (RXN-9263 RXN-9262) (RXN-9264 RXN-9261) (RXN-9262 RXN-9261) (RXN-9261 RXN-9260))
PWY-5349 esculetin biosynthesis PRIMARIES ((RXN-8335 (CPD-8096) (CPD-8097)) (RXN-8333 (CPD-8094) (CPD-8095))) ((RXN-8336 (CAFFEATE) (CPD-8098)) (RXN-8335 (CPD-8096) (CPD-8097)) (RXN-8333 (CPD-8094) (CPD-8095)))
PWY-5391 syringetin biosynthesis PREDECESSORS ((RXN-7782) (RXN-8450 RXN-7782) (RXN-8451 RXN-8450) (RXN-8452 RXN-8451)) ((RXN-525) (RXN-7782) (RXN-8450 RXN-7782) (RXN-8451 RXN-8450) (RXN-8452 RXN-8451))
PWY-3101 flavonol biosynthesis PREDECESSORS ((RXN1F-93) (RXN-527 RXN-525)) ((RXN1F-93) (RXN-8262 RXN-527) (RXN-527 RXN-525))
REACTION-LIST (RXN1F-93 RXN-527 RXN-525) (RXN-8262 RXN1F-93 RXN-527 RXN-525)
PWY-5125 anthocyanin biosynthesis (pelargonidin 3-O-glucoside, cyanidin 3-O-glucoside) PRIMARIES ((1.14.11.19-RXN (CPD-590) (|Dihydroquercetins| "cis- and trans-dihydroquercetins")) (RXN-7815 (CPD-7090) (CPD-7117)) (RXN-7785 (CPD-7088) (CPD-7090)) (RXN1F-775 (CPD-591) (CPD1F-766)) (RXN-602 (CPD-590) (CPD-591)) (PELUDP-RXN (PELARGONIDIN-CMPD) (PELARGONIDIN-3-GLUCOSIDE-CMPD)) (LEUCPEL-RXN (LEUCOPELARGONIDIN-CMPD) (PELARGONIDIN-CMPD))) ((RXN-7815 (CPD-7090) (CPD-7117)) (RXN-7785 (CPD-7088) (CPD-7090)) (RXN1F-775 (CPD-591) (CPD1F-766)) (RXN-602 (CPD-590) (CPD-591)) (PELUDP-RXN (PELARGONIDIN-CMPD) (PELARGONIDIN-3-GLUCOSIDE-CMPD)) (LEUCPEL-RXN (LEUCOPELARGONIDIN-CMPD) (PELARGONIDIN-CMPD)))
PREDECESSORS ((1.14.11.19-RXN) (RXN1F-775 RXN-602) (RXN-602) (PELUDP-RXN LEUCPEL-RXN) (LEUCPEL-RXN)) ((LEUCPEL-RXN) (PELUDP-RXN LEUCPEL-RXN) (RXN-602) (RXN1F-775 RXN-602))
REACTION-LIST (1.14.11.19-RXN RXN1F-775 RXN-602 PELUDP-RXN LEUCPEL-RXN) (RXN1F-775 RXN-602 PELUDP-RXN LEUCPEL-RXN)
PWY1F-FLAVSYN flavonoid biosynthesis PRIMARIES ((NARINGENIN-3-DIOXYGENASE-RXN (NARINGENIN-CMPD) (DIHYDROKAEMPFEROL-CMPD)) (RXN1F-461 (CPD1F-90) (CPD1F-453)) (RXN-1541 (NARINGENIN-CMPD) (ISOFLAVONE)) (RXN1F-462 (CPD-520) (CPD1F-437))) ((NARINGENIN-3-DIOXYGENASE-RXN (NARINGENIN-CMPD) (DIHYDROKAEMPFEROL-CMPD)) (RXN1F-461 (CPD1F-90) (CPD1F-453)) (RXN-1541 (NARINGENIN-CMPD) (CPD-3141)) (RXN1F-462 (CPD-520) (CPD1F-437)))
PWY-6029 2,3-trans-flavanols biosynthesis PRIMARIES ((RXN-9720 (CPD-7088) (CPD-10358)) (RXN-1481 (LEUCOPELARGONIDIN-CMPD) (CPD-1962)) (RXN-1484 (CPD-590) (CPD-1961))) NIL
PREDECESSORS ((RXN-1484) (RXN-9720) (RXN-1481)) NIL
PWY-5686 uridine-5'-phosphate biosynthesis PRIMARIES ((OROPRIBTRANS-RXN (PRPP OROTATE) NIL)) ((CARBPSYN-RXN (GLN HCO3) (GLT CARBAMOYL-P)) (DIHYDROOROTATE-DEHYDROGENASE-RXN (DI-H-OROTATE) (OROTATE)))
PREDECESSORS ((OROTPDECARB-RXN OROPRIBTRANS-RXN) (OROPRIBTRANS-RXN DIHYDROOROTATE-DEHYDROGENASE-RXN) (DIHYDROOROTATE-DEHYDROGENASE-RXN DIHYDROOROT-RXN) (DIHYDROOROT-RXN ASPCARBTRANS-RXN) (ASPCARBTRANS-RXN CARBPSYN-RXN) (CARBPSYN-RXN)) ((ASPCARBTRANS-RXN CARBPSYN-RXN) (OROPRIBTRANS-RXN DIHYDROOROTATE-DEHYDROGENASE-RXN) (DIHYDROOROTATE-DEHYDROGENASE-RXN DIHYDROOROT-RXN) (OROTPDECARB-RXN OROPRIBTRANS-RXN) (DIHYDROOROT-RXN ASPCARBTRANS-RXN))
PWY-841 purine nucleotides de novo biosynthesis II PREDECESSORS ((ADENYLOSUCCINATE-SYNTHASE-RXN IMPCYCLOHYDROLASE-RXN) (IMP-DEHYDROG-RXN IMPCYCLOHYDROLASE-RXN) (AIRCARBOXY-RXN AIRS-RXN) PWY-6124 PWY-6121 (AMPSYN-RXN ADENYLOSUCCINATE-SYNTHASE-RXN) (GMP-SYN-GLUT-RXN IMP-DEHYDROG-RXN)) ((GMP-SYN-GLUT-RXN IMP-DEHYDROG-RXN) (IMP-DEHYDROG-RXN IMPCYCLOHYDROLASE-RXN) (IMPCYCLOHYDROLASE-RXN AICARTRANSFORM-RXN) (AICARTRANSFORM-RXN AICARSYN-RXN) (AICARSYN-RXN SAICARSYN-RXN) (SAICARSYN-RXN AIRCARBOXY-RXN) (AIRCARBOXY-RXN AIRS-RXN) (AIRS-RXN FGAMSYN-RXN) (FGAMSYN-RXN GART-RXN) (GART-RXN GLYRIBONUCSYN-RXN) (GLYRIBONUCSYN-RXN PRPPAMIDOTRANS-RXN) (ADENYLOSUCCINATE-SYNTHASE-RXN IMPCYCLOHYDROLASE-RXN) (AMPSYN-RXN ADENYLOSUCCINATE-SYNTHASE-RXN))
REACTION-LIST (PWY-6124 PWY-6121 GMP-SYN-GLUT-RXN IMP-DEHYDROG-RXN AMPSYN-RXN ADENYLOSUCCINATE-SYNTHASE-RXN) (GMP-SYN-GLUT-RXN IMP-DEHYDROG-RXN AMPSYN-RXN ADENYLOSUCCINATE-SYNTHASE-RXN IMPCYCLOHYDROLASE-RXN AICARTRANSFORM-RXN AICARSYN-RXN SAICARSYN-RXN AIRCARBOXY-RXN AIRS-RXN FGAMSYN-RXN GART-RXN GLYRIBONUCSYN-RXN PRPPAMIDOTRANS-RXN)
PWY-5669 phosphatidylethanolamine biosynthesis I PRIMARIES ((PHOSPHASERSYN-RXN (CDPDIACYLGLYCEROL))) ((GLYCEROL-3-P-ACYLTRANSFER-RXN (GLYCEROL-3P) (ACYL-SN-GLYCEROL-3P)) (PHOSPHASERSYN-RXN (CDPDIACYLGLYCEROL) (L-1-PHOSPHATIDYL-SERINE)))
PWY-5995 linoleate biosynthesis I (plants) PRIMARIES ((RXN-9644 (OLEATE-CPD) (OLEOYL-COA)) (LINOLEOYL-RXN NIL (LINOLEIC_ACID)) (1.14.19.1-RXN (STEAROYL-COA) NIL)) ((RXN-9644 (OLEATE-CPD) NIL) (LINOLEOYL-RXN NIL (LINOLEIC_ACID)) (1.14.19.1-RXN (STEAROYL-COA) NIL))
FASYN-ELONG-PWY fatty acid elongation -- saturated POLYMERIZATION-LINKS ((|Saturated-Fatty-Acyl-ACPs| ENOYL-ACP-REDUCT-NADH-RXN 3-OXOACYL-ACP-SYNTH-RXN)) ((ACYL-ACP ENOYL-ACP-REDUCT-NADH-RXN 3-OXOACYL-ACP-SYNTH-RXN) (ENOYL-ACP-REDUCT-NADH-RXN 3-OXOACYL-ACP-SYNTH-RXN))
PRIMARIES ((ENOYL-ACP-REDUCT-NADPH-RXN (TRANS-D2-ENOYL-ACP) NIL)) ((3-OXOACYL-ACP-SYNTH-RXN (ACYL-ACP) (B-KETOACYL-ACP)) (ENOYL-ACP-REDUCT-NADH-RXN (TRANS-D2-ENOYL-ACP) (ACYL-ACP)) (ENOYL-ACP-REDUCT-NADPH-RXN (TRANS-D2-ENOYL-ACP) NIL))
TRIGLSYN-PWY triacylglycerol biosynthesis PRIMARIES ((RXN-1641 (DIACYLGLYCEROL) (|Triacylglycerols|)) (RXN-1381 (GLYCEROL-3P) (ACYL-SN-GLYCEROL-3P)) (DIACYLGLYCEROL-O-ACYLTRANSFERASE-RXN (DIACYLGLYCEROL) (|Triacylglycerols|)) (RXN-10462 NIL (ACYL-SN-GLYCEROL-3P))) ((RXN-1641 (DIACYLGLYCEROL) (|Triacylglycerols|)) (RXN-1381 (GLYCEROL-3P) (ACYL-SN-GLYCEROL-3P)) (DIACYLGLYCEROL-O-ACYLTRANSFERASE-RXN (DIACYLGLYCEROL) (|Triacylglycerols|)) (GLYCEROL-3-P-ACYLTRANSFER-RXN NIL (ACYL-SN-GLYCEROL-3P)))
PWY-5148 acyl-CoA hydrolysis PRIMARIES (THIOESTER-RXN (Saturated-Fatty-Acyl-CoA) (Fatty-Acids)) (THIOESTER-RXN (ACYL-COA) (afattyacid))
PREDECESSORS (THIOESTER-RXN) NIL
PWY-5129 sphingolipid biosynthesis (plants) PREDECESSORS ((SPHINGANINE-KINASE-RXN 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (RXN-7801 RXN-7792) (RXN-7799 RXN-7792) (RXN-7798 RXN-7797) (RXN-7795 RXN-7792) (RXN-7793 RXN-7792) (RXN-7792 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (RXN3O-1380 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (3-DEHYDROSPHINGANINE-REDUCTASE-RXN SERINE-C-PALMITOYLTRANSFERASE-RXN) (RXN-7797 RXN-7792) (RXN-7796 RXN-7792)) ((RXN-7801 RXN-7792) (RXN-7799 RXN-7792) (RXN-7798 RXN-7797) (RXN-7795 RXN-7792) (RXN-7793 RXN-7792) (RXN-7792 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (RXN3O-1380 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (3-DEHYDROSPHINGANINE-REDUCTASE-RXN SERINE-C-PALMITOYLTRANSFERASE-RXN) (DHS-PHOSPHATASE-RXN 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (RXN-7797 RXN-7792) (RXN-7796 RXN-7792))
REACTION-LIST (SPHINGANINE-KINASE-RXN RXN-7801 RXN-7799 RXN-7798 RXN-7797 RXN-7796 RXN-7795 RXN-7793 RXN-7792 RXN3O-1380 SERINE-C-PALMITOYLTRANSFERASE-RXN 3-DEHYDROSPHINGANINE-REDUCTASE-RXN) (RXN-7801 RXN-7799 RXN-7798 RXN-7797 RXN-7796 RXN-7795 RXN-7793 RXN-7792 RXN3O-1380 SERINE-C-PALMITOYLTRANSFERASE-RXN DHS-PHOSPHATASE-RXN 3-DEHYDROSPHINGANINE-REDUCTASE-RXN)
PWY-735 jasmonic acid biosynthesis PRIMARIES ((RXN-10708 (CPD-11529) (CPD-731)) (RXN-10695 (CPD-730) (CPD-11517))) ((RXN0A-10708 (CPD0A-11529) (CPD-731)) (RXN0A-10695 (CPD-730) (CPD0A-11517)))
PREDECESSORS ((RXN-745 RXN-10708) (RXN-10708 RXN-10701) (RXN-10701 RXN-10703) (RXN-10703 RXN-10705) (RXN-10705 RXN-10707) (RXN-10707 RXN-10700) (RXN-10700 RXN-10702) (RXN-10702 RXN-10704) (RXN-10704 RXN-10706) (RXN-10706 RXN-10699) (RXN-10699 RXN-10698) (RXN-10698 RXN-10697) (RXN-10697 RXN-10696) (RXN-10696 RXN-10695) (RXN-10695 12-OXOPHYTODIENOATE-REDUCTASE-RXN) (RXN1F-19 RXN-1321) (ALLENE-OXIDE-CYCLASE-RXN RXN1F-19) (12-OXOPHYTODIENOATE-REDUCTASE-RXN ALLENE-OXIDE-CYCLASE-RXN)) ((RXN-745 RXN0A-10708) (RXN0A-10708 RXN0A-10701) (RXN0A-10701 RXN0A-10703) (RXN0A-10703 RXN0A-10705) (RXN0A-10705 RXN0A-10707) (RXN0A-10707 RXN0A-10700) (RXN0A-10700 RXN0A-10702) (RXN0A-10702 RXN0A-10704) (RXN0A-10704 RXN0A-10706) (RXN0A-10706 RXN0A-10699) (RXN0A-10699 RXN0A-10698) (RXN0A-10698 RXN0A-10697) (RXN0A-10697 RXN0A-10696) (RXN0A-10696 RXN0A-10695) (RXN0A-10695 12-OXOPHYTODIENOATE-REDUCTASE-RXN) (RXN1F-19 RXN-1321) (ALLENE-OXIDE-CYCLASE-RXN RXN1F-19) (12-OXOPHYTODIENOATE-REDUCTASE-RXN ALLENE-OXIDE-CYCLASE-RXN))
REACTION-LIST (RXN-10708 RXN-10706 RXN-10707 RXN-10696 RXN-10701 RXN-10700 RXN-10699 RXN-10703 RXN-10702 RXN-10698 RXN-10705 RXN-10704 RXN-10697 RXN-10695 RXN-1321 RXN1F-19 12-OXOPHYTODIENOATE-REDUCTASE-RXN ALLENE-OXIDE-CYCLASE-RXN RXN-745) (RXN0A-10708 RXN0A-10706 RXN0A-10707 RXN0A-10696 RXN0A-10701 RXN0A-10700 RXN0A-10699 RXN0A-10703 RXN0A-10702 RXN0A-10698 RXN0A-10705 RXN0A-10704 RXN0A-10697 RXN0A-10695 RXN-1321 RXN1F-19 12-OXOPHYTODIENOATE-REDUCTASE-RXN ALLENE-OXIDE-CYCLASE-RXN RXN-745)
PWY-581 IAA biosynthesis I PRIMARIES ((RXN-10139 (TRP) (INDOLE_PYRUVATE)) (RXN-1408 (INDOLE) (INDOLE_ACETATE_AUXIN)) (RXN-1407 (INDOLE-3-GLYCEROL-P) (INDOLE)) (RXN-1403 (INDOLE-3-ACETALDOXIME) (INDOLEYL-CPD)) (RXN-1406 (N-HYDROXYL-TRYPTAMINE) (INDOLE-3-ACETALDOXIME)) (RXN-1405 (TRYPTAMINE) (N-HYDROXYL-TRYPTAMINE)) (RXN-1404 (INDOLEYL-CPD) (INDOLE_ACETATE_AUXIN)) (AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN (TRP) (TRYPTAMINE)) (RXN-1402 (TRP) (INDOLE-3-ACETALDOXIME)) (TRYPTOPHAN-AMINOTRANSFERASE-RXN (TRP) (INDOLE_PYRUVATE)) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN (INDOLE_ACETALDEHYDE) (INDOLE_ACETATE_AUXIN)) (RXN-1401 (TRYPTAMINE) (INDOLE_ACETALDEHYDE)) (4.1.1.74-RXN (INDOLE_PYRUVATE) (INDOLE_ACETALDEHYDE))) ((RXN-1408 (INDOLE) (INDOLE_ACETATE_AUXIN)) (RXN-1407 (INDOLE-3-GLYCEROL-P) (INDOLE)) (RXN-1403 (INDOLE-3-ACETALDOXIME) (INDOLEYL-CPD)) (RXN-1406 (N-HYDROXYL-TRYPTAMINE) (INDOLE-3-ACETALDOXIME)) (RXN-1405 (TRYPTAMINE) (N-HYDROXYL-TRYPTAMINE)) (RXN-1404 (INDOLEYL-CPD) (INDOLE_ACETATE_AUXIN)) (AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN (TRP) (TRYPTAMINE)) (RXN-1402 (TRP) (INDOLE-3-ACETALDOXIME)) (TRYPTOPHAN-AMINOTRANSFERASE-RXN (TRP) (INDOLE_PYRUVATE)) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN (INDOLE_ACETALDEHYDE) (INDOLE_ACETATE_AUXIN)) (RXN-1401 (TRYPTAMINE) (INDOLE_ACETALDEHYDE)) (4.1.1.74-RXN (INDOLE_PYRUVATE) (INDOLE_ACETALDEHYDE)))
PREDECESSORS ((RXN-7567 RXN-1403) (RXNN-404 RXN-7567) (4.1.1.74-RXN RXN-10139) (TRYPTOPHAN-AMINOTRANSFERASE-RXN RXN-10139) (AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN RXN-10139) (RXN-1402 RXN-10139) (RXN-1408 RXN-1407) (RXN-1405 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN) (RXN-1403 RXN-1406) (RXN-1406 RXN-1405) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN 4.1.1.74-RXN) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN RXN-1401) (RXN-1403 RXN-1402) (RXN-1404 RXN-1403) (RXN-1401 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN) (4.1.1.74-RXN TRYPTOPHAN-AMINOTRANSFERASE-RXN)) ((4.1.1.74-RXN TRYPTOPHAN-AMINOTRANSFERASE-RXN) (RXN-1401 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN) (RXN-1404 RXN-1403) (RXN-1403 RXN-1402) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN RXN-1401) (INDOLE-3-ACETALDEHYDE-OXIDASE-RXN 4.1.1.74-RXN) (RXN-1406 RXN-1405) (RXN-1403 RXN-1406) (RXN-1405 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN) (RXN-1408 RXN-1407))
REACTION-LIST (RXN-7567 RXNN-404 RXN-10139 RXN-1408 RXN-1407 RXN-1406 RXN-1405 RXN-1404 RXN-1403 RXN-1402 RXN-1401 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN INDOLE-3-ACETALDEHYDE-OXIDASE-RXN 4.1.1.74-RXN TRYPTOPHAN-AMINOTRANSFERASE-RXN) (RXN-1408 RXN-1407 RXN-1406 RXN-1405 RXN-1404 RXN-1403 RXN-1402 RXN-1401 AROMATIC-L-AMINO-ACID-DECARBOXYLASE-RXN INDOLE-3-ACETALDEHYDE-OXIDASE-RXN 4.1.1.74-RXN TRYPTOPHAN-AMINOTRANSFERASE-RXN)
PWY-695 abscisic acid biosynthesis PRIMARIES ((RXN-8074 (CPD1F-135) (CPD-7424)) (RXN-698 (CPD-7424) (CPD-7279)) (1.1.1.288-RXN (CPD-7279) (CPD-692))) ((RXN-8074 (CPD1F-135) (CPD-7424)) (RXN-698 (CPD-7424) (CPD1F-92)) (1.1.1.288-RXN (CPD1F-92) (CPD-692)))
PWY-3841 formylTHF biosynthesis II LAYOUT-ADVICE (CYCLE-TOP-CPD . DIHYDROFOLATE) NIL
PRIMARIES ((HOMOCYSMETB12-RXN (5-METHYL-THF) (THF)) (HOMOCYSMET-RXN (CPD-1302) (CPD-1301)) (RXN-6321 (5-10-METHENYL-THF) (5-FORMYL-THF)) (5-FORMYL-THF-CYCLO-LIGASE-RXN (5-FORMYL-THF) (5-10-METHENYL-THF)) (FORMATETHFLIG-RXN (THF) (THF)) (RXN-6301 (5-METHYL-THF) (THF)) (FORMYLTHFGLUSYNTH-RXN (FORMYL-THF-GLU-N) (FORMYL-THF-GLU-N)) (THYMIDYLATESYN-RXN (METHYLENE-THF) (DIHYDROFOLATE)) (1.5.1.20-RXN (METHYLENE-THF) (5-METHYL-THF)) (METHENYLTHFCYCLOHYDRO-RXN (5-10-METHENYL-THF) (10-FORMYL-THF)) (METHYLENETHFDEHYDROG-NADP-RXN (METHYLENE-THF) (5-10-METHENYL-THF)) (GLYOHMETRANS-RXN (THF) (METHYLENE-THF)) (GCVMULTI-RXN (THF) (METHYLENE-THF)) (DIHYDROFOLATESYNTH-RXN (7-8-DIHYDROPTEROATE) (DIHYDROFOLATE)) (DIHYDROFOLATEREDUCT-RXN (DIHYDROFOLATE) (THF))) ((HOMOCYSMETB12-RXN (HOMO-CYS 5-METHYL-THF) (THF)) (HOMOCYSMET-RXN (CPD-1302) (CPD-1301)) (RXN-6321 (5-10-METHENYL-THF) (5-FORMYL-THF)) (5-FORMYL-THF-CYCLO-LIGASE-RXN (5-FORMYL-THF) (5-10-METHENYL-THF)) (FORMATETHFLIG-RXN (THF) (THF)) (RXN-6301 (5-METHYL-THF) (THF)) (FORMYLTHFGLUSYNTH-RXN (FORMYL-THF-GLU-N) (FORMYL-THF-GLU-N)) (THYMIDYLATESYN-RXN (METHYLENE-THF) (DIHYDROFOLATE)) (1.5.1.20-RXN (METHYLENE-THF) (5-METHYL-THF)) (METHENYLTHFCYCLOHYDRO-RXN (5-10-METHENYL-THF) (10-FORMYL-THF)) (METHYLENETHFDEHYDROG-NADP-RXN (METHYLENE-THF) (5-10-METHENYL-THF)) (GLYOHMETRANS-RXN (THF) (METHYLENE-THF)) (GCVMULTI-RXN (THF) (METHYLENE-THF)) (DIHYDROFOLATESYNTH-RXN (7-8-DIHYDROPTEROATE) (DIHYDROFOLATE)) (DIHYDROFOLATEREDUCT-RXN (DIHYDROFOLATE) (THF)))
PREDECESSORS ((5-FORMYL-THF-CYCLO-LIGASE-RXN RXN-6321) (METHENYLTHFCYCLOHYDRO-RXN 5-FORMYL-THF-CYCLO-LIGASE-RXN) (METHENYLTHFCYCLOHYDRO-RXN METHYLENETHFDEHYDROG-NADP-RXN) (METHYLENETHFDEHYDROG-NADP-RXN GLYOHMETRANS-RXN) (METHYLENETHFDEHYDROG-NADP-RXN GCVMULTI-RXN) (GLYOHMETRANS-RXN DIHYDROFOLATEREDUCT-RXN) (GCVMULTI-RXN DIHYDROFOLATEREDUCT-RXN) (DIHYDROFOLATEREDUCT-RXN DIHYDROFOLATESYNTH-RXN) (1.5.1.20-RXN GCVMULTI-RXN) (1.5.1.20-RXN GLYOHMETRANS-RXN) (THYMIDYLATESYN-RXN GCVMULTI-RXN) (THYMIDYLATESYN-RXN GLYOHMETRANS-RXN) (DIHYDROFOLATEREDUCT-RXN THYMIDYLATESYN-RXN) (RXN-6321 METHYLENETHFDEHYDROG-NADP-RXN) (RXN-6321 5-FORMYL-THF-CYCLO-LIGASE-RXN) (HOMOCYSMETB12-RXN 1.5.1.20-RXN) (FORMATETHFLIG-RXN HOMOCYSMETB12-RXN) (GCVMULTI-RXN HOMOCYSMETB12-RXN) (GLYOHMETRANS-RXN HOMOCYSMETB12-RXN)) ((5-FORMYL-THF-CYCLO-LIGASE-RXN RXN-6321) (METHENYLTHFCYCLOHYDRO-RXN 5-FORMYL-THF-CYCLO-LIGASE-RXN) (FORMYLTHFGLUSYNTH-RXN FORMATETHFLIG-RXN) (FOLYLPOLYGLUTAMATESYNTH-RXN DIHYDROFOLATEREDUCT-RXN) (FORMYLTHFGLUSYNTH-RXN METHENYLTHFCYCLOHYDRO-RXN) (METHENYLTHFCYCLOHYDRO-RXN METHYLENETHFDEHYDROG-NADP-RXN) (METHYLENETHFDEHYDROG-NADP-RXN GLYOHMETRANS-RXN) (METHYLENETHFDEHYDROG-NADP-RXN GCVMULTI-RXN) (GLYOHMETRANS-RXN DIHYDROFOLATEREDUCT-RXN) (GCVMULTI-RXN DIHYDROFOLATEREDUCT-RXN) (DIHYDROFOLATEREDUCT-RXN DIHYDROFOLATESYNTH-RXN) (1.5.1.20-RXN GCVMULTI-RXN) (1.5.1.20-RXN GLYOHMETRANS-RXN) (THYMIDYLATESYN-RXN GCVMULTI-RXN) (THYMIDYLATESYN-RXN GLYOHMETRANS-RXN) (DIHYDROFOLATEREDUCT-RXN THYMIDYLATESYN-RXN) (RXN-6321 METHYLENETHFDEHYDROG-NADP-RXN) (RXN-6321 5-FORMYL-THF-CYCLO-LIGASE-RXN) (HOMOCYSMETB12-RXN 1.5.1.20-RXN) (FORMATETHFLIG-RXN HOMOCYSMETB12-RXN) (GCVMULTI-RXN HOMOCYSMETB12-RXN) (GLYOHMETRANS-RXN HOMOCYSMETB12-RXN))
REACTION-LIST (HOMOCYSMETB12-RXN RXN-6321 5-FORMYL-THF-CYCLO-LIGASE-RXN THYMIDYLATESYN-RXN 1.5.1.20-RXN FORMATETHFLIG-RXN METHENYLTHFCYCLOHYDRO-RXN METHYLENETHFDEHYDROG-NADP-RXN GCVMULTI-RXN GLYOHMETRANS-RXN DIHYDROFOLATEREDUCT-RXN DIHYDROFOLATESYNTH-RXN) (HOMOCYSMETB12-RXN RXN-6321 5-FORMYL-THF-CYCLO-LIGASE-RXN THYMIDYLATESYN-RXN 1.5.1.20-RXN FORMATETHFLIG-RXN FORMYLTHFGLUSYNTH-RXN METHENYLTHFCYCLOHYDRO-RXN METHYLENETHFDEHYDROG-NADP-RXN GCVMULTI-RXN GLYOHMETRANS-RXN FOLYLPOLYGLUTAMATESYNTH-RXN DIHYDROFOLATEREDUCT-RXN DIHYDROFOLATESYNTH-RXN)
PWY-2161B folate polyglutamylation II LAYOUT-ADVICE (CYCLE-TOP-CPD . GLT) NIL
PRIMARIES ((RXN-3741 (|Folatepolyglutamate-n| |Folatepolyglutamate-n|) (|Folatepolyglutamate-n|)) (RXN-3742 (|Folatepolyglutamate-n|) (|Folatepolyglutamate-n| |Folatepolyglutamate-n|))) ((RXN-3741 (|Folatepolyglutamate-n| |Folatepolyglutamate-n1|) (|Folatepolyglutamate-n|)) (RXN-3742 (|Folatepolyglutamate-n|) (|Folatepolyglutamate-n1|)))
PWY-2161 folate polyglutamylation I PRIMARIES ((FORMATETHFLIG-RXN (THF) (10-FORMYL-THF)) (GLYOHMETRANS-RXN (THF) (METHYLENE-THF))) ((GLYOHMETRANS-RXN (METHYLENE-THF) NIL))
PREDECESSORS ((FOLYLPOLYGLUTAMATESYNTH-RXN) (RXN0-2921 GLYOHMETRANS-RXN) (FORMYLTHFGLUSYNTH-RXN FORMATETHFLIG-RXN) (FORMATETHFLIG-RXN GLYOHMETRANS-RXN) (GLYOHMETRANS-RXN)) ((FOLYLPOLYGLUTAMATESYNTH-RXN GLYOHMETRANS-RXN) (RXN0-2921 GLYOHMETRANS-RXN) (FORMATETHFLIG-RXN GLYOHMETRANS-RXN) (FORMYLTHFGLUSYNTH-RXN FORMATETHFLIG-RXN))
PWY-3701 biotin biosynthesis II PRIMARIES ((RXN-5985 (CPD-5662) (BIOTIN)) (RXN-5984 (DETHIOBIOTIN) (CPD-5662)) (DETHIOBIOTIN-SYN-RXN (DIAMINONONANOATE) (DETHIOBIOTIN)) (DAPASYN-RXN (8-AMINO-7-OXONONANOATE) (DIAMINONONANOATE))) ((7KAPSYN-RXN (L-ALPHA-ALANINE) (8-AMINO-7-OXONONANOATE)) (RXN-5985 (CPD-5662) (BIOTIN)) (RXN-5984 (DETHIOBIOTIN) (CPD-5662)) (DETHIOBIOTIN-SYN-RXN (DIAMINONONANOATE) (DETHIOBIOTIN)) (DAPASYN-RXN (8-AMINO-7-OXONONANOATE) (DIAMINONONANOATE)))
THIOREDOX-PWY thioredoxin pathway PRIMARIES (THIOREDOXIN-REDUCT-NADPH-RXN (Red-Thioredoxin) (Ox-Thioredoxin)) (THIOREDOXIN-REDUCT-NADPH-RXN (Ox-Thioredoxin) NIL)
PWY-5871 ubiquinone-9 biosynthesis (eukaryotic) PRIMARIES NIL ((RXN-9347 (CPD-9957) (UBIQUINONE-9)) (2.5.1.39-RXN (SOLANESYL-PYROPHOSPHATE |4-hydroxybenzoate|) (NONAPRENYL-4-HYDROXYBENZOATE)))
PWY-1422 vitamin E biosynthesis PRIMARIES (RXN-2541 (PHYTYL-PYROPHOSPHATE HOMOGENTISATE) NIL) NIL
HEME-BIOSYNTHESIS-II heme biosynthesis from uroporphyrinogen-III I PRIMARIES NIL (GLURS-RXN NIL (GLT-tRNAs))
PWY-5381 pyridine nucleotide cycling (plants) PREDECESSORS ((NADNUCLEOSID-RXN) (NMNNUCLEOSID-RXN NADPYROPHOSPHAT-RXN) (RXN-8441 RXN-5841) (NADPYROPHOSPHAT-RXN RXN-5841) (RXN-5841 NADPYROPHOSPHAT-RXN) (NICOTINAMID-RXN NADNUCLEOSID-RXN) (NICOTINAMID-RXN NMNNUCLEOSID-RXN) (NICOTINAMID-RXN RXN-8441) (RXN-8442 NICOTINAMID-RXN) (RXN-8443 RXN-8442) (NICOTINATEPRIBOSYLTRANS-RXN NICOTINAMID-RXN) (NICONUCADENYLYLTRAN-RXN RXN-8443) (NICONUCADENYLYLTRAN-RXN NICOTINATEPRIBOSYLTRANS-RXN) (NAD-SYNTH-GLN-RXN NICONUCADENYLYLTRAN-RXN) (NADPYROPHOSPHAT-RXN NAD-SYNTH-GLN-RXN) (RXN-8444 NICOTINATEPRIBOSYLTRANS-RXN) (RXN-8444 RXN-8443) (RXN-8442 RXN-8444) (NICOTINATEPRIBOSYLTRANS-RXN RXN-8444)) ((NMNNUCLEOSID-RXN NADPYROPHOSPHAT-RXN) (RXN-8441 RXN-5841) (NADPYROPHOSPHAT-RXN RXN-5841) (RXN-5841 NADPYROPHOSPHAT-RXN) (NICOTINAMID-RXN NMNNUCLEOSID-RXN) (NICOTINAMID-RXN RXN-8441) (RXN-8442 NICOTINAMID-RXN) (RXN-8443 RXN-8442) (NICOTINATEPRIBOSYLTRANS-RXN NICOTINAMID-RXN) (NICONUCADENYLYLTRAN-RXN RXN-8443) (NICONUCADENYLYLTRAN-RXN NICOTINATEPRIBOSYLTRANS-RXN) (NAD-SYNTH-GLN-RXN NICONUCADENYLYLTRAN-RXN) (NADPYROPHOSPHAT-RXN NAD-SYNTH-GLN-RXN) (RXN-8444 NICOTINATEPRIBOSYLTRANS-RXN) (RXN-8444 RXN-8443) (RXN-8442 RXN-8444) (NICOTINATEPRIBOSYLTRANS-RXN RXN-8444))
PWY-5083 NAD/NADH phosphorylation and dephosphorylation PRIMARIES ((NADH-DEHYDROG-A-RXN (NAD) (NADH)) (RXN-7703 (NADPH) (NADH)) (NADH-KINASE-RXN (NADH) (NADPH)) (NAD-KIN-RXN (NAD) (NADP)) (NADPPHOSPHAT-RXN (NADP) (NAD)) (PYRNUTRANSHYDROGEN-RXN (NAD) (NADP))) ((RXN-7703 (NADPH) (NADH)) (NADH-KINASE-RXN (NADH) (NADPH)) (NAD-KIN-RXN (NAD) (NADP)) (NADPPHOSPHAT-RXN (NADP) (NAD)) (PYRNUTRANSHYDROGEN-RXN (NAD) (NADP)))
PREDECESSORS ((NADH-KINASE-RXN RXN-7703) (RXN-7703 NADH-KINASE-RXN) (RXN-7703 NADH-DEHYDROG-A-RXN) (NADH-KINASE-RXN NADH-DEHYDROG-A-RXN) (NADH-DEHYDROG-A-RXN NADPPHOSPHAT-RXN) (NAD-KIN-RXN PYRNUTRANSHYDROGEN-RXN) (NAD-KIN-RXN NADPPHOSPHAT-RXN) (PYRNUTRANSHYDROGEN-RXN NADPPHOSPHAT-RXN) (NADPPHOSPHAT-RXN PYRNUTRANSHYDROGEN-RXN) (NADPPHOSPHAT-RXN NAD-KIN-RXN)) ((NADH-KINASE-RXN RXN-7703) (RXN-7703 NADH-KINASE-RXN) (NAD-KIN-RXN PYRNUTRANSHYDROGEN-RXN) (NAD-KIN-RXN NADPPHOSPHAT-RXN) (PYRNUTRANSHYDROGEN-RXN NADPPHOSPHAT-RXN) (NADPPHOSPHAT-RXN PYRNUTRANSHYDROGEN-RXN) (NADPPHOSPHAT-RXN NAD-KIN-RXN))
SAM-PWY S-adenosylmethionine biosynthesis PRIMARIES (HOMOCYSMET-RXN (HOMO-CYS) NIL) (S-ADENMETSYN-RXN (MET) (S-ADENOSYLMETHIONINE))
PREDECESSORS (S-ADENMETSYN-RXN) NIL
PWY-361 phenylpropanoid biosynthesis PREDECESSORS ((CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-2622) (CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-2621) (RXN-2602 RXN-1106) (RXN-1125 RXN-1143) (RXN-1143 RXN-1142) (RXN-1142 RXN-1106) (RXN-1106 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN) (RXN-1101 4-COUMARATE--COA-LIGASE-RXN) (RXN-1102 RXN-1101) (RXN-2601 4-COUMARATE--COA-LIGASE-RXN) (1.14.13.36-RXN RXN-2601) (2.3.1.133-RXN 4-COUMARATE--COA-LIGASE-RXN) (RXN-2581 2.3.1.133-RXN) (RXN-2622 1.14.13.36-RXN) (RXN-2621 RXN-2581)) ((CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-2622) (CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-2621) (RXN-2602 RXN-1106) (RXN-1125 RXN-1143) (RXN-1143 RXN-1142) (RXN-1142 RXN-1106) (RXN-1106 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN) (RXN-1101 4-COUMARATE--COA-LIGASE-RXN) (RXN-1102 RXN-1101) (RXN-2601 4-COUMARATE--COA-LIGASE-RXN) (RXN-2583 RXN-2601) (2.3.1.133-RXN 4-COUMARATE--COA-LIGASE-RXN) (RXN-2581 2.3.1.133-RXN) (RXN-2622 RXN-2583) (RXN-2621 RXN-2581))
REACTION-LIST (1.14.13.36-RXN RXN-2622 RXN-2621 RXN-2602 2.3.1.133-RXN RXN-2601 RXN-2581 RXN-1143 RXN-1142 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1125 RXN-1102 RXN-1106 RXN-1101 4-COUMARATE--COA-LIGASE-RXN) (RXN-2622 RXN-2621 RXN-2602 2.3.1.133-RXN RXN-2601 RXN-2583 RXN-2581 RXN-1143 RXN-1142 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1125 RXN-1102 RXN-1106 RXN-1101 4-COUMARATE--COA-LIGASE-RXN)
PWY-1121 suberin biosynthesis PRIMARIES (TYRAMINE-N-FERULOYLTRANSFERASE-RXN (FERULOYL-COA) (CPD-440)) NIL
PREDECESSORS ((TYRAMINE-N-FERULOYLTRANSFERASE-RXN CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN) (TYRAMINE-N-FERULOYLTRANSFERASE-RXN 6.2.1.34-RXN) (TRANS-CINNAMATE-4-MONOOXYGENASE-RXN PHENYLALANINE-AMMONIA-LYASE-RXN) (RXN-1103 TRANS-CINNAMATE-4-MONOOXYGENASE-RXN) (RXN-1104 RXN-1103) (RXN-1126 RXN-1103) (CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1126) (6.2.1.34-RXN RXN-1104) (RXN-2121 RXN-1063) (RXN-2122 RXN-2121)) ((TYRAMINE-N-FERULOYLTRANSFERASE-RXN CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN) (TYRAMINE-N-FERULOYLTRANSFERASE-RXN RXN-1105) (TRANS-CINNAMATE-4-MONOOXYGENASE-RXN PHENYLALANINE-AMMONIA-LYASE-RXN) (RXN-1103 TRANS-CINNAMATE-4-MONOOXYGENASE-RXN) (RXN-1104 RXN-1103) (RXN-1126 RXN-1103) (CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1126) (RXN-1105 RXN-1104) (RXN-2121 RXN-1063) (RXN-2122 RXN-2121))
REACTION-LIST (6.2.1.34-RXN RXN-2122 RXN-2121 RXN-1063 TYRAMINE-N-FERULOYLTRANSFERASE-RXN RXN-1103 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1126 RXN-1104 TRANS-CINNAMATE-4-MONOOXYGENASE-RXN PHENYLALANINE-AMMONIA-LYASE-RXN) (RXN-2122 RXN-2121 RXN-1063 TYRAMINE-N-FERULOYLTRANSFERASE-RXN RXN-1103 CAFFEOYL-COA-O-METHYLTRANSFERASE-RXN RXN-1126 RXN-1105 RXN-1104 TRANS-CINNAMATE-4-MONOOXYGENASE-RXN PHENYLALANINE-AMMONIA-LYASE-RXN)
MANNOSYL-CHITO-DOLICHOL-BIOSYNTHESIS dolichyl-diphosphooligosaccharide biosynthesis PRIMARIES ((DOLICHOL-KINASE-RXN (DOLICHOL) (DOLICHOLP)) (2.4.1.117-RXN (DOLICHOLP) (CPD-166)) (2.4.1.83-RXN (DOLICHOLP) (CPD-171)) (RXN-5472 (CPD-5170) (OLIGOSACCHARIDE-DIPHOSPHODOLICHOL)) (RXN-5471 (CPD-5169) (CPD-5170)) (RXN-5470 (CPD-5168) (CPD-5169)) (RXN-5469 (CPD-5167) (CPD-5168)) (RXN-5468 (CPD-5166) (CPD-5167)) (RXN-5467 (CPD-5165) (CPD-5166)) (RXN-5466 (CPD-5164) (CPD-5165)) (RXN-5465 (CPD-5163) (CPD-5164)) (RXN-5464 (CPD-5162) (CPD-5163)) (RXN-5463 (CPD-5161) (CPD-5162)) (RXN-5462 (ALPHA-D-MANNOSYLCHITOBIO) (CPD-5161)) (2.4.1.142-RXN NIL (ALPHA-D-MANNOSYLCHITOBIO)) (2.7.8.15-RXN (DOLICHOLP))) ((2.4.1.141-RXN (UDP-N-ACETYL-D-GLUCOSAMINE CPD-190) (NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO)) (2.7.8.15-RXN (UDP-N-ACETYL-D-GLUCOSAMINE DOLICHOLP) NIL) (2.4.1.117-RXN (DOLICHOLP) (CPD-166)) (2.4.1.83-RXN (DOLICHOLP) (CPD-171)) (RXN-5472 (CPD-5170) (OLIGOSACCHARIDE-DIPHOSPHODOLICHOL)) (RXN-5471 (CPD-5169) (CPD-5170)) (RXN-5470 (CPD-5168) (CPD-5169)) (RXN-5469 (CPD-5167) (CPD-5168)) (RXN-5468 (CPD-5166) (CPD-5167)) (RXN-5467 (CPD-5165) (CPD-5166)) (RXN-5466 (CPD-5164) (CPD-5165)) (RXN-5465 (CPD-5163) (CPD-5164)) (RXN-5464 (CPD-5162) (CPD-5163)) (RXN-5463 (CPD-5161) (CPD-5162)) (RXN-5462 (ALPHA-D-MANNOSYLCHITOBIO) (CPD-5161)) (2.4.1.142-RXN NIL (ALPHA-D-MANNOSYLCHITOBIO)))
PREDECESSORS ((RXN-5471 RXN-5470) (RXN-5469 RXN-5468) (RXN-5467 RXN-5466) (RXN-5465 RXN-5464) (RXN-5463 RXN-5462) (RXN-5462 2.4.1.142-RXN) (2.4.1.141-RXN 2.7.8.15-RXN) (2.4.1.142-RXN 2.4.1.141-RXN) (RXN-5464 RXN-5463) (RXN-5466 RXN-5465) (RXN-5468 RXN-5467) (RXN-5470 RXN-5469) (RXN-5472 RXN-5471)) ((RXN-5472 RXN-5471) (RXN-5470 RXN-5469) (RXN-5468 RXN-5467) (RXN-5466 RXN-5465) (RXN-5464 RXN-5463) (2.7.8.15-RXN DOLICHOL-KINASE-RXN) (DOLICHOL-KINASE-RXN) (2.4.1.142-RXN 2.4.1.141-RXN) (2.4.1.141-RXN 2.7.8.15-RXN) (RXN-5462 2.4.1.142-RXN) (RXN-5463 RXN-5462) (RXN-5465 RXN-5464) (RXN-5467 RXN-5466) (RXN-5469 RXN-5468) (RXN-5471 RXN-5470) (2.4.1.83-RXN DOLICHOL-KINASE-RXN) (2.4.1.117-RXN DOLICHOL-KINASE-RXN))
REACTION-LIST (2.4.1.117-RXN 2.4.1.83-RXN RXN-5472 RXN-5471 RXN-5470 RXN-5469 RXN-5468 RXN-5467 RXN-5466 RXN-5465 RXN-5464 RXN-5462 RXN-5463 2.4.1.142-RXN 2.4.1.141-RXN 2.7.8.15-RXN) (2.4.1.117-RXN 2.4.1.83-RXN RXN-5472 RXN-5471 RXN-5470 RXN-5469 RXN-5468 RXN-5467 RXN-5466 RXN-5465 RXN-5464 RXN-5462 RXN-5463 DOLICHOL-KINASE-RXN 2.4.1.142-RXN 2.4.1.141-RXN 2.7.8.15-RXN)
PWY-5659 GDP-mannose biosynthesis PRIMARIES NIL (2.7.7.13-RXN (MANNOSE-1P) (GDP-MANNOSE))
PREDECESSORS ((2.7.7.13-RXN PHOSMANMUT-RXN) (PHOSMANMUT-RXN MANNPISOM-RXN) (MANNPISOM-RXN PGLUCISOM-RXN)) ((2.7.7.13-RXN PHOSMANMUT-RXN) (MANNPISOM-RXN) (PHOSMANMUT-RXN MANNPISOM-RXN))
REACTION-LIST (2.7.7.13-RXN PHOSMANMUT-RXN MANNPISOM-RXN PGLUCISOM-RXN) (2.7.7.13-RXN PHOSMANMUT-RXN MANNPISOM-RXN)
PWY-4861 UDP-D-galacturonate biosynthesis I (from UDP-D-glucuronate) PREDECESSORS NIL (UDP-GLUCURONATE-4-EPIMERASE-RXN)
SUCSYN-PWY sucrose biosynthesis PREDECESSORS ((PHOSPHOGLUCMUT-RXN GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN) (SUCROSE-PHOSPHATASE-RXN SUCROSE-PHOSPHATE-SYNTHASE-RXN) (SUCROSE-PHOSPHATE-SYNTHASE-RXN GLUC1PURIDYLTRANS-RXN) (GLUC1PURIDYLTRANS-RXN PHOSPHOGLUCMUT-RXN)) ((PHOSPHOGLUCMUT-RXN GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN) (SUCROSE-SYNTHASE-RXN GLUC1PURIDYLTRANS-RXN) (SUCROSE-PHOSPHATASE-RXN SUCROSE-PHOSPHATE-SYNTHASE-RXN) (SUCROSE-PHOSPHATE-SYNTHASE-RXN GLUC1PURIDYLTRANS-RXN) (GLUC1PURIDYLTRANS-RXN PHOSPHOGLUCMUT-RXN))
REACTION-LIST (GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN SUCROSE-PHOSPHATASE-RXN SUCROSE-PHOSPHATE-SYNTHASE-RXN GLUC1PURIDYLTRANS-RXN PHOSPHOGLUCMUT-RXN) (GLUCOSE-6-PHOSPHATE-1-EPIMERASE-RXN SUCROSE-SYNTHASE-RXN SUCROSE-PHOSPHATASE-RXN SUCROSE-PHOSPHATE-SYNTHASE-RXN GLUC1PURIDYLTRANS-RXN PHOSPHOGLUCMUT-RXN)
ARO-PWY chorismate biosynthesis I PREDECESSORS ((CHORISMATE-SYNTHASE-RXN 2.5.1.19-RXN) (2.5.1.19-RXN SHIKIMATE-KINASE-RXN) (SHIKIMATE-KINASE-RXN SHIKIMATE-5-DEHYDROGENASE-RXN) (SHIKIMATE-5-DEHYDROGENASE-RXN 3-DEHYDROQUINATE-DEHYDRATASE-RXN) (3-DEHYDROQUINATE-DEHYDRATASE-RXN 3-DEHYDROQUINATE-SYNTHASE-RXN) (3-DEHYDROQUINATE-SYNTHASE-RXN DAHPSYN-RXN) (DAHPSYN-RXN) (SHIKIMATE-KINASE-RXN RXN-7968) (RXN-7968 3-DEHYDROQUINATE-DEHYDRATASE-RXN)) ((DAHPSYN-RXN) (3-DEHYDROQUINATE-SYNTHASE-RXN DAHPSYN-RXN) (3-DEHYDROQUINATE-DEHYDRATASE-RXN 3-DEHYDROQUINATE-SYNTHASE-RXN) (SHIKIMATE-5-DEHYDROGENASE-RXN 3-DEHYDROQUINATE-DEHYDRATASE-RXN) (SHIKIMATE-KINASE-RXN SHIKIMATE-5-DEHYDROGENASE-RXN) (2.5.1.19-RXN SHIKIMATE-KINASE-RXN) (CHORISMATE-SYNTHASE-RXN 2.5.1.19-RXN))
REACTION-LIST (RXN-7968 DAHPSYN-RXN 3-DEHYDROQUINATE-SYNTHASE-RXN 3-DEHYDROQUINATE-DEHYDRATASE-RXN SHIKIMATE-5-DEHYDROGENASE-RXN SHIKIMATE-KINASE-RXN 2.5.1.19-RXN CHORISMATE-SYNTHASE-RXN) (DAHPSYN-RXN 3-DEHYDROQUINATE-SYNTHASE-RXN 3-DEHYDROQUINATE-DEHYDRATASE-RXN SHIKIMATE-5-DEHYDROGENASE-RXN SHIKIMATE-KINASE-RXN 2.5.1.19-RXN CHORISMATE-SYNTHASE-RXN)
TRPSYN-PWY tryptophan biosynthesis PRIMARIES ((RXN0-2382 (INDOLE SER) (TRP))) ((ANTHRANSYN-RXN (CHORISMATE) (ANTHRANILATE)) (TRYPSYN-RXN NIL (TRP)))
PWY-4361 methionine salvage pathway PRIMARIES ((4.4.1.14-RXN (S-ADENOSYLMETHIONINE) (5-METHYLTHIOADENOSINE)) (R15-RXN (CPD-479) (MET)) (R147-RXN (CPD-85) (CPD-479)) (R83-RXN (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP) (CPD-85)) (R82-RXN (CPD-8999) (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP)) (R145-RXN (CPD-1063) (CPD-8999)) (5.3.1.23-RXN (CPD-444) (CPD-1063)) (5-METHYLTHIORIBOSE-KINASE-RXN (CPD-560) (CPD-444)) (S-ADENMETSYN-RXN (MET) (S-ADENOSYLMETHIONINE)) (METHYLTHIOADENOSINE-NUCLEOSIDASE-RXN (5-METHYLTHIOADENOSINE) (CPD-560)) (SPERMINE-SYNTHASE-RXN (S-ADENOSYLMETHIONINAMINE) (5-METHYLTHIOADENOSINE)) (SPERMIDINESYN-RXN (S-ADENOSYLMETHIONINAMINE) (5-METHYLTHIOADENOSINE))) ((4.4.1.14-RXN (S-ADENOSYLMETHIONINE) (5-METHYLTHIOADENOSINE)) (R15-RXN (CPD-479) (MET)) (R147-RXN (CPD-85) (CPD-479)) (R83-RXN (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP) (CPD-85)) (R82-RXN (CPD-84) (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP)) (R145-RXN (CPD-1063) (CPD-84)) (5.3.1.23-RXN (CPD-444) (CPD-1063)) (5-METHYLTHIORIBOSE-KINASE-RXN (CPD-560) (CPD-444)) (S-ADENMETSYN-RXN (MET) (S-ADENOSYLMETHIONINE)) (METHYLTHIOADENOSINE-NUCLEOSIDASE-RXN (5-METHYLTHIOADENOSINE) (CPD-560)) (SPERMINE-SYNTHASE-RXN (S-ADENOSYLMETHIONINAMINE) (5-METHYLTHIOADENOSINE)) (SPERMIDINESYN-RXN (S-ADENOSYLMETHIONINAMINE) (5-METHYLTHIOADENOSINE)))
PWY-5905 hypusine biosynthesis PRIMARIES ((DEOXYHYPUSINE-MONOOXYGENASE-RXN (CPD-9973) (CPD-9974)) (2.5.1.46-RXN (EIF5A-LYSINE) (EIF5A-HYPUSINE))) ((DEOXYHYPUSINE-MONOOXYGENASE-RXN (CPD-9973) (CPD-9974)) (2.5.1.46-RXN (EIF5A-LYSINE) (EIF5A-DEOXYHYPUSINE)))
1 Pathways have differences in slot HYPOTHETICAL-REACTIONS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
MANNOSYL-CHITO-DOLICHOL-BIOSYNTHESIS dolichyl-diphosphooligosaccharide biosynthesis NIL (RXN-5469 RXN-5464)
23 Pathways have differences in slot NET-REACTION-EQUATION between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
GLYOXYLATE-BYPASS glyoxylate cycle NIL 2 AcetylCoA + NAD(+) = succinate + 2 CoA + NADH + H(+)
PHOTOALL-PWY oxygenic photosynthesis NIL 6 H2O + 6 CO2 = C6H12O6 + 6 O2
OXIDATIVEPENT-PWY pentose phosphate pathway (oxidative branch) NIL 3 glucose 6-P + 6 NADP+ = 3 ribulose 5-P + 6 NADPH + 6 H+ + 3 CO2
NONOXIPENT-PWY pentose phosphate pathway (non-oxidative branch) NIL 3 ribulose 5-P = 2 fructose 6-P + glyceraldehyde 3-P
PENTOSE-P-PWY pentose phosphate pathway NIL 3 glucose 6-P + 6 NADP+ + H2O = 6 NADPH + 6 H+ + 3 CO2 + glyceraldehyde 3-P + 2 beta-D-fructose-6-P
GLYCOLYSIS glycolysis I NIL Glucose + 2 Pi + 2 ADP + 2 NAD = 2 pyruvate + 2 ATP + 2 NADH + 2 H + 2 H(2)O
DETOX1-PWY removal of superoxide radicals NIL 2H+ + 2O2(.-) = H2O + 1.5O2
PYRUVDEHYD-PWY acetyl-CoA biosynthesis (from pyruvate) NIL pyruvate + Coenzyme A + NAD = acetyl-CoA + CO2 + NADH
XYLCAT-PWY xylose degradation I NIL xylose + ATP = xylulose-5-phosphate + ADP
MANNCAT-PWY D-mannose degradation NIL D-mannose + ATP = D-fructose-6-phosphate + ADP
GLUTATHIONESYN-PWY glutathione biosynthesis NIL L-cysteine + L-glutamate + glycine + 2 ATP = glutathione + 2 Pi + 2 ADP
TRESYN-PWY trehalose biosynthesis I NIL UDP-glucose + D-glucose-6-phosphate + H2O = trehalose + UDP + Pi
CALVIN-PWY Calvin-Benson-Bassham cycle NIL 6 CO2 + 18 ATP + 12 NAD(P)H + + 12 H2O =
C6H12O6 + 18 ADP + 18 Pi + 12 NAD(P)+ + 6 H+
ARO-PWY chorismate biosynthesis I NIL D-erythrose-4-P + 2 phophoenolpyruvate + NADPH + H+ + ATP = chorismate + NADP+ + ADP + 4 Pi
VALSYN-PWY valine biosynthesis NIL 2 pyruvate + NADPH + H+ + glutamate = CO2 + NADP+ + H2O + alpha-ketoglutarate + valine
TRPSYN-PWY tryptophan biosynthesis NIL chorismate + glutamine + PRPP + serine = glutamate + pyruvate + pyrophosphate + CO2 + H2O + glyceraldehyde 3-phosphate + tryptophan
THRESYN-PWY threonine biosynthesis NIL aspartate + 2ATP + 2NADPH + 2H+ + H2O = L-threonine + 2ADP + 2NADP+ + 2Pi
SERSYN-PWY serine biosynthesis NIL 3-phosphoglycerate + NAD+ + L-glutamate + H2O + H+ = L-serine + NADH + H+ + Pi + alpha-ketoglutarate
LEUSYN-PWY leucine biosynthesis NIL 2-keto-isovalerate + acetyl CoA + H2O + NAD+ + glutamate = leucine + CoA + NADH + H+ + CO2 + 2-oxo-glutarate
ILEUSYN-PWY isoleucine biosynthesis I (from threonine) NIL threonine + NH3 + pyruvate + NADPH + H+ + glutamate = isoleucine + H2O + NADP+ + 2-ketoglutarate + CO2
GLNSYN-PWY glutamine biosynthesis I NIL NH3 + glutamate + ATP = glutamine + ADP + Pi
CYSTSYN-PWY cysteine biosynthesis I NIL L-serine + acetyl CoA + sulfide = L-cysteine + CoA + acetate
ASPARTATESYN-PWY aspartate biosynthesis NIL oxaloacetate + L-glutamate = L-aspartate + 2-oxoglutarate
101 Pathways have differences in slot CREDITS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
GLYOXYLATE-BYPASS glyoxylate cycle (SRI |caspi|) NIL
PWY-101 photosynthesis light reactions (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
PHOTOALL-PWY oxygenic photosynthesis (O-18 |pellegrini-toole|) NIL
OXIDATIVEPENT-PWY pentose phosphate pathway (oxidative branch) (|riley| O-18 O0-3 |ingraham|) (O0-3 |ingraham|)
NONOXIPENT-PWY pentose phosphate pathway (non-oxidative branch) (|riley| O-18 O0-3 |ingraham|) (O0-3 |ingraham|)
PENTOSE-P-PWY pentose phosphate pathway (O0-3 |ingraham|) NIL
PWY-5484 glycolysis II Annot. on value caspi, CREATED: (3447425415);Annot. on value SRI, CREATED: (3447425415); Annot. on value caspi, CREATED: (3381085379);Annot. on value SRI, CREATED: (3381085379);
GLYCOLYSIS glycolysis I (O0-3 |ingraham|) NIL
PWY-5486 pyruvate fermentation to ethanol II (SRI |caspi|) (|dreher|)
PWY-5481 pyruvate fermentation to lactate (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |dreher|)
DETOX1-PWY removal of superoxide radicals (SRI |caspi| O-18 |riley| THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
P401-PWY cyanide degradation NIL (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-5350 thiosulfate disproportionation III (rhodanese) (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |dreher|)
SULFMETII-PWY sulfate reduction II (assimilatory) (|caspi| SRI |Iourovitski|) (|caspi| SRI |louroviski|)
PWY-4984 urea cycle (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
CYANCAT-PWY cyanate degradation (O-18 |riley| SRI |keseler|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
LIPASYN-PWY phospholipases zhang NIL
LIPAS-PWY triacylglycerol degradation (SRI |Iourovitski|) NIL
PYRUVDEHYD-PWY acetyl-CoA biosynthesis (from pyruvate) (|caspi| SRI O0-3 |ingraham|) NIL
XYLCAT-PWY xylose degradation I (O-18 |riley| O0-3 |ingraham|) (O0-3 |ingraham|)
PWY0-1182 trehalose degradation II (trehalase) (SRI |caspi|) NIL
PWY0-1301 melibiose degradation (TIGR |djohnson|) NIL
PWY0-1300 2-O-α-mannosyl-D-glycerate degradation (TIGR |djohnson|) NIL
PWY-3861 mannitol degradation II NIL (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|)
PWY-1081 homogalacturonan degradation (O-28 |pujar|) NIL
MANNCAT-PWY D-mannose degradation (SRI |keseler| O-18 |riley|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|)
PWY-1801 formaldehyde oxidation II (glutathione-dependent) (SRI |caspi|) NIL
PWYQT-4429 CO2 fixation into oxaloacetate (|tissier| THE-ARABIDOPSIS-INFORMATION-RESOURCE SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|)
VALDEG-PWY valine degradation I (|wagg| SRI |caspi|) (|wagg|)
PWY-701 methionine degradation II (O-18 |pellegrini-toole|) NIL
LEU-DEG2-PWY leucine degradation I (|caspi| SRI |wagg|) (|wagg|)
ILEUDEG-PWY isoleucine degradation I (|caspi| SRI |hying|) NIL
ASPARAGINE-DEG1-PWY asparagine degradation I (SRI |fulcher|) NIL
ALANINE-DEG3-PWY alanine degradation III (SRI |fulcher|) NIL
PWY-5084 2-ketoglutarate dehydrogenase complex (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier| SRI |caspi|)
PWY-5698 allantoin degradation to ureidoglycolate II (ammonia producing) (|caspi| SRI |keseler|) (SRI |caspi|)
PWY-5063 phytyl diphosphate biosynthesis (SRI |caspi|) NIL
PWY-5168 ferulate and sinapate biosynthesis (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) NIL
PWY-2181 free phenylpropanoid acid biosynthesis (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) NIL
PWY-5295 ternatin C5 biosynthesis (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
UDPNACETYLGALSYN-PWY UDP-N-acetyl-D-glucosamine biosynthesis II (|fulcher| SRI |hying|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|)
PWY-43 putrescine biosynthesis II (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier| SRI |caspi|)
BSUBPOLYAMSYN-PWY spermidine biosynthesis (SRI |caspi| O-18 |pellegrini-toole|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier| SRI |caspi| O-18 |pellegrini-toole|)
PWY0-662 PRPP biosynthesis I NIL (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-5687 pyrimidine ribonucleotides interconversion (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut| SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-5686 uridine-5'-phosphate biosynthesis (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut| SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-841 purine nucleotides de novo biosynthesis II (O-18 |pellegrini-toole| SRI |fulcher|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-5667 CDP-diacylglycerol biosynthesis I Annot. on value caspi, REVISED: (3426341635);Annot. on value SRI, REVISED: (3426341635); Annot. on value caspi, REVISED: NIL;Annot. on value SRI, REVISED: NIL;
PWY-5367 petroselinate biosynthesis (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|)
PWY-5366 palmitoleate biosynthesis II (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|)
PWY-5147 oleate biosynthesis I (plants) (SRI |caspi|) NIL
PWY-4381 fatty acid biosynthesis initiation I (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
PWY-5143 fatty acid activation (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
PLPSAL-PWY pyridoxal 5'-phosphate salvage pathway NIL (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-2201 folate transformations (SRI |caspi|) NIL
PWY-2161B folate polyglutamylation II (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-2161 folate polyglutamylation I (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
THIOREDOX-PWY thioredoxin pathway (O-18 |riley|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-4081 glutathione redox reactions I (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
PWY-4041 γ-glutamyl cycle (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
GLUTATHIONESYN-PWY glutathione biosynthesis (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) (|hartmut|)
PWY-5791 1,4-dihydroxy-2-naphthoate biosynthesis II (plants) (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|)
PWY-1422 vitamin E biosynthesis (THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
HEME-BIOSYNTHESIS-II heme biosynthesis from uroporphyrinogen-III I (|caspi| |fulcher| SRI |hying|) (|dreher| THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut| SRI |caspi| O-18 |riley|)
PWY-5068 chlorophyll cycle (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|) NIL
PWY-5194 siroheme biosynthesis (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut| SRI |caspi|)
PWY-5120 geranylgeranyldiphosphate biosynthesis (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|) NIL
PWY-5121 superpathway of geranylgeranyldiphosphate biosynthesis II (via MEP) (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|) NIL
PWY0-501 lipoate biosynthesis and incorporation I (|caspi| SRI |arnaud|) NIL
COA-PWY coenzyme A biosynthesis (|keseler| SRI |arnaud| THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|) (|arnaud|)
SAM-PWY S-adenosylmethionine biosynthesis (O-18 |riley|) NIL
MANNOSYL-CHITO-DOLICHOL-BIOSYNTHESIS dolichyl-diphosphooligosaccharide biosynthesis (SRI |fulcher|) NIL
TRESYN-PWY trehalose biosynthesis I (SRI |caspi| O-18 |riley|) NIL
PWY-5659 GDP-mannose biosynthesis (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |tissier|)
PWY-1269 CMP-KDO biosynthesis I (SRI |caspi|) NIL
CALVIN-PWY Calvin-Benson-Bassham cycle (SRI |caspi| O-18 |pellegrini-toole|) NIL
ARO-PWY chorismate biosynthesis I (SRI |caspi| O0-3 |ingraham|) (O0-3 |ingraham| THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
VALSYN-PWY valine biosynthesis (O-18 |riley| SRI |shearer|) NIL
HOMOSER-THRESYN-PWY threonine biosynthesis from homoserine (SRI |shearer|) NIL
THRESYN-PWY threonine biosynthesis (O-18 |riley| SRI |shearer|) NIL
SERSYN-PWY serine biosynthesis (O-18 |riley|) NIL
PWY-4981 proline biosynthesis II (from arginine) (SRI |caspi|) NIL
ARG-PRO-PWY arginine degradation VI (arginase 2 pathway) (|caspi| SRI |hying|) NIL
CITRULBIO-PWY citrulline biosynthesis (SRI |caspi|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |dreher|)
HOMOSERSYN-PWY homoserine biosynthesis (|paley| SRI |shearer|) NIL
PWY-5041 S-adenosyl-L-methionine cycle II (SRI |caspi|) NIL
PWY-702 methionine biosynthesis II (THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
PWY-4361 methionine salvage pathway Annot. on value SRI, LAST-CURATED: (3431877875);Annot. on value caspi, LAST-CURATED: (3431877875); Annot. on value SRI, LAST-CURATED: NIL;Annot. on value caspi, LAST-CURATED: NIL;
LEUSYN-PWY leucine biosynthesis (|caspi| O-18 |riley| SRI |shearer|) NIL
ILEUSYN-PWY isoleucine biosynthesis I (from threonine) (O-18 |riley| SRI |shearer|) NIL
PWY-3001 isoleucine biosynthesis I (SRI |caspi|) NIL
HISTSYN-PWY histidine biosynthesis (|caspi| SRI |shearer|) (SRI |shearer|)
GLNSYN-PWY glutamine biosynthesis I (|shearer| SRI |fulcher| O-18 |riley|) NIL
PWY-4341 glutamate biosynthesis V (SRI |caspi| THE-ARABIDOPSIS-INFORMATION-RESOURCE |zhang|) NIL
GLUGLNSYN-PWY glutamate biosynthesis IV (|hong| |balakrishnan| SRI |caspi| O-16) (|balakrishnan|)
CYSTSYN-PWY cysteine biosynthesis I (SRI |caspi|) NIL
ASPARTATESYN-PWY aspartate biosynthesis (O-18 |riley| |ingraham| O0-3 SRI |fulcher|) (O0-3 |ingraham|)
ASPARAGINE-BIOSYNTHESIS asparagine biosynthesis I (SRI |fulcher|) NIL
ARGSYNBSUB-PWY arginine biosynthesis II (acetyl cycle) (SRI |caspi| O-18 |pellegrini-toole|) NIL
PWY0-1021 alanine biosynthesis III (O0-3 |ingraham| SRI |shearer|) (THE-ARABIDOPSIS-INFORMATION-RESOURCE |hartmut|)
ALANINE-SYN2-PWY alanine biosynthesis II (O0-3 |ingraham| SRI |shearer|) (O0-3 |ingraham|)
96 Pathways have differences in slot COMMON-NAME between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PWY-5690 TCA cycle variation III (eukaryotic) TCA cycle variation III (eukaryotic) TCA cycle
PWY-3781 aerobic respiration -- electron donor II aerobic respiration -- electron donor II aerobic respiration
PWY-101 photosynthesis light reactions photosynthesis light reactions photosynthesis, light reaction
PHOTOALL-PWY oxygenic photosynthesis oxygenic photosynthesis photosynthesis
OXIDATIVEPENT-PWY pentose phosphate pathway (oxidative branch) pentose phosphate pathway (oxidative branch) oxidative branch of the pentose phosphate pathway
NONOXIPENT-PWY pentose phosphate pathway (non-oxidative branch) pentose phosphate pathway (non-oxidative branch) non-oxidative branch of the pentose phosphate pathway
PENTOSE-P-PWY pentose phosphate pathway pentose phosphate pathway superpathway of oxidative and non-oxidative branches of pentose phosphate pathway
PWY-5484 glycolysis II glycolysis II glycolysis V
PWY-1042 glycolysis IV (plant cytosol) glycolysis IV (plant cytosol) glycolysis I (cytosolic)
GLYCOLYSIS glycolysis I glycolysis I glycolysis II (plastidic)
PWY-5486 pyruvate fermentation to ethanol II pyruvate fermentation to ethanol II pyruvate fermentation to ethanol
PWY-5723 Rubisco shunt Rubisco shunt RUBISCO shunt
PWY-561 superpathway of glyoxylate cycle superpathway of glyoxylate cycle superpathway of fatty acid β oxidation and glyoxylate cycle
PWY-4101 sorbitol degradation I sorbitol degradation I sorbitol utilization
PWY-5044 purine degradation I (aerobic) purine degradation I (aerobic) purine degradation (aerobic)
PWY-5350 thiosulfate disproportionation III (rhodanese) thiosulfate disproportionation III (rhodanese) thiosulfate disproportionation (rhodanese)
SULFMETII-PWY sulfate reduction II (assimilatory) sulfate reduction II (assimilatory) sulfate reduction (assimilatory)
PWY-381 nitrate reduction II (assimilatory) nitrate reduction II (assimilatory) nitrate assimilation pathway
PWY-3282 ammonia assimilation cycle II ammonia assimilation cycle II ammonia assimilation cycle
PWY-5138 fatty acid β-oxidation IV (unsaturated, even number) fatty acid β-oxidation IV (unsaturated, even number) fatty acid β-oxidation III (unsaturated, even number)
PWY-5137 fatty acid β-oxidation III (unsaturated, odd number) fatty acid β-oxidation III (unsaturated, odd number) fatty acid β-oxidation II (unsaturated, odd number)
PWY-5136 fatty acid β-oxidation II (core pathway) fatty acid β-oxidation II (core pathway) fatty acid β-oxidation I (core path)
XYLCAT-PWY xylose degradation I xylose degradation I xylose degradation
PWY0-1182 trehalose degradation II (trehalase) trehalose degradation II (trehalase) trehalose degradation
PWY-621 sucrose degradation III sucrose degradation III sucrose degradation
PWY-3801 sucrose degradation to ethanol and lactate (anaerobic) sucrose degradation to ethanol and lactate (anaerobic) superpathway of sucrose degradation to ethanol and lactate (anaerobic)
PWY-3861 mannitol degradation II mannitol degradation II mannitol degradation
MANNCAT-PWY D-mannose degradation D-mannose degradation mannose degradation
PWY-1801 formaldehyde oxidation II (glutathione-dependent) formaldehyde oxidation II (glutathione-dependent) formaldehyde oxidation (glutathione-dependent)
VALDEG-PWY valine degradation I valine degradation I valine degradation
PWY-4561 proline degradation II proline degradation II proline degradation
PWY-701 methionine degradation II methionine degradation II methionine degradation
LEU-DEG2-PWY leucine degradation I leucine degradation I leucine degradation
ILEUDEG-PWY isoleucine degradation I isoleucine degradation I isoleucine degradation
ALANINE-DEG3-PWY alanine degradation III alanine degradation III alanine degradation
PWY-5084 2-ketoglutarate dehydrogenase complex 2-ketoglutarate dehydrogenase complex α-ketoglutarate dehydrogenase complex
PWY-5704 urea degradation II urea degradation II urea degradation
PWY-4261 glycerol degradation IV glycerol degradation IV glycerol degradation
PWY-5063 phytyl diphosphate biosynthesis phytyl diphosphate biosynthesis phytyl-PP biosynthesis
PWY-5868 simple coumarins biosynthesis simple coumarins biosynthesis simplecoumarins biosynthesis
PWY-5365 linear furanocoumarin biosynthesis linear furanocoumarin biosynthesis linear furanocoumarin biosynthesis I
UDPNACETYLGALSYN-PWY UDP-N-acetyl-D-glucosamine biosynthesis II UDP-N-acetyl-D-glucosamine biosynthesis II UDP-N-acetyl-D-glucosamine biosynthesis
PWY-43 putrescine biosynthesis II putrescine biosynthesis II putrescine biosynthesis via N-carbamoylputrescine
PWY1F-353 glycine betaine biosynthesis III (plants) glycine betaine biosynthesis III (plants) glycine betaine biosynthesis
PWY0-662 PRPP biosynthesis I PRPP biosynthesis I PRPP biosynthesis
PWY0-162 pyrimidine ribonucleotides de novo biosynthesis pyrimidine ribonucleotides de novo biosynthesis de novo biosynthesis of pyrimidine ribonucleotides
PWY-5687 pyrimidine ribonucleotides interconversion pyrimidine ribonucleotides interconversion pyrimidine nucleotide metabolism (phosphotransfer and nucleotide modification)
PWY-5686 uridine-5'-phosphate biosynthesis uridine-5'-phosphate biosynthesis de novo biosynthesis of pyrimidine ribonucleotides
PWY-5043 salvage pathways of purine nucleosides II (plant) salvage pathways of purine nucleosides II (plant) salvage pathways of purine nucleosides
PWY-841 purine nucleotides de novo biosynthesis II purine nucleotides de novo biosynthesis II de novo biosynthesis of purine nucleotides
PWY-2541 plant sterol biosynthesis plant sterol biosynthesis sterol biosynthesis
PWY-5667 CDP-diacylglycerol biosynthesis I CDP-diacylglycerol biosynthesis I CDP-diacylglycerol biosynthesis II
PWY-5269 cardiolipin biosynthesis II cardiolipin biosynthesis II cardiolipin biosynthesis
PWY-5989 stearate biosynthesis II (plants) stearate biosynthesis II (plants) stearate biosynthesis
PWY-5366 palmitoleate biosynthesis II palmitoleate biosynthesis II palmitoleate biosynthesis
PWY-5147 oleate biosynthesis I (plants) oleate biosynthesis I (plants) oleate biosynthesis
PWY-5995 linoleate biosynthesis I (plants) linoleate biosynthesis I (plants) linoleate biosynthesis
PWY-4381 fatty acid biosynthesis initiation I fatty acid biosynthesis initiation I fatty acid biosynthesis - initial steps
PWY-5148 acyl-CoA hydrolysis acyl-CoA hydrolysis acyl-CoA thioesterase pathway
PWY-5143 fatty acid activation fatty acid activation acyl-CoA synthetase pathway
PWY-5129 sphingolipid biosynthesis (plants) sphingolipid biosynthesis (plants) sphingolipid biosynthesis
THISYNARA-PWY thiamine biosynthesis II thiamine biosynthesis II thiamine biosynthesis
PWY-3701 biotin biosynthesis II biotin biosynthesis II biotin biosynthesis
PWY-5188 tetrapyrrole biosynthesis I tetrapyrrole biosynthesis I tetrapyrrole biosynthesis
PWY-4081 glutathione redox reactions I glutathione redox reactions I glutathione redox reactions
PWY-5791 1,4-dihydroxy-2-naphthoate biosynthesis II (plants) 1,4-dihydroxy-2-naphthoate biosynthesis II (plants) 1,4-dihydroxy-2-naphthoate biosynthesis
HEME-BIOSYNTHESIS-II heme biosynthesis from uroporphyrinogen-III I heme biosynthesis from uroporphyrinogen-III I heme biosynthesis from uroporphyrinogen
PWY-5918 heme biosynthesis I heme biosynthesis I superpathway of heme biosynthesis
CHLOROPHYLL-SYN chlorophyllide a biosynthesis I chlorophyllide a biosynthesis I chlorophyllide a biosynthesis
PWY-5910 superpathway of geranylgeranyldiphosphate biosynthesis I (via mevalonate) superpathway of geranylgeranyldiphosphate biosynthesis I (via mevalonate) superpathway of geranylgeranyldiphosphate biosynthesis I (cytosolic)
PWY-5121 superpathway of geranylgeranyldiphosphate biosynthesis II (via MEP) superpathway of geranylgeranyldiphosphate biosynthesis II (via MEP) superpathway of geranylgeranyldiphosphate biosynthesis II (plastidic)
PYRIDNUCSYN-PWY NAD biosynthesis I (from aspartate) NAD biosynthesis I (from aspartate) NAD biosynthesis (from aspartate)
PWY0-501 lipoate biosynthesis and incorporation I lipoate biosynthesis and incorporation I lipoate biosynthesis and incorporation
PWY-922 mevalonate pathway I mevalonate pathway I mevalonate pathway
TRESYN-PWY trehalose biosynthesis I trehalose biosynthesis I trehalose biosynthesis
PWY-5659 GDP-mannose biosynthesis GDP-mannose biosynthesis GDP-D-mannose biosynthesis
PWY-3821 galactose degradation III galactose degradation III galactose degradation
PWY-1269 CMP-KDO biosynthesis I CMP-KDO biosynthesis I CMP-KDO biosynthesis I (from D-ribulose 5-phosphate)
GLUCONEO-PWY gluconeogenesis I gluconeogenesis I gluconeogenesis
CALVIN-PWY Calvin-Benson-Bassham cycle Calvin-Benson-Bassham cycle Calvin cycle
ARO-PWY chorismate biosynthesis I chorismate biosynthesis I chorismate biosynthesis
THRESYN-PWY threonine biosynthesis threonine biosynthesis superpathway of threonine biosynthesis
ARG-PRO-PWY arginine degradation VI (arginase 2 pathway) arginine degradation VI (arginase 2 pathway) arginine degradation
PWY-3462 phenylalanine biosynthesis II phenylalanine biosynthesis II phenylalanine biosynthesis
PWY-5041 S-adenosyl-L-methionine cycle II S-adenosyl-L-methionine cycle II S-adenosyl-L-methionine cycle
PWY-702 methionine biosynthesis II methionine biosynthesis II methionine biosynthesis
ILEUSYN-PWY isoleucine biosynthesis I (from threonine) isoleucine biosynthesis I (from threonine) isoleucine biosynthesis
PWY-3001 isoleucine biosynthesis I isoleucine biosynthesis I superpathway of isoleucine biosynthesis
GLNSYN-PWY glutamine biosynthesis I glutamine biosynthesis I glutamine biosynthesis
PWY-4341 glutamate biosynthesis V glutamate biosynthesis V glutamate biosynthesis I
GLUGLNSYN-PWY glutamate biosynthesis IV glutamate biosynthesis IV glutamate biosynthesis II
CYSTSYN-PWY cysteine biosynthesis I cysteine biosynthesis I cysteine biosynthesis
ASPSYNII-PWY cyanide detoxification cyanide detoxification asparagine biosynthesis II
PWY0-1021 alanine biosynthesis III alanine biosynthesis III alanine biosynthesis II
ALANINE-SYN2-PWY alanine biosynthesis II alanine biosynthesis II alanine biosynthesis I
PWY-724 superpathway of lysine, threonine and methionine biosynthesis II superpathway of lysine, threonine and methionine biosynthesis II superpathway of lysine, threonine, and methionine biosynthesis
32 Pathways have differences in slot SYNONYMS between PlantCyc and BrachyCyc.
ID Name BrachyCyc Value PlantCyc Value
PWY-5690 TCA cycle variation III (eukaryotic) ("TCA" "TCA cycle -- aerobic respiration" "tricarboxylic acid cycle" "citric acid cycle") ("TCA" "TCA cycle -- aerobic respiration" "tricarboxylic acid cycle" "citric acid cycle" "TCA cycle variation III (eukaryotic)")
PENTOSE-P-PWY pentose phosphate pathway ("pentose shunt" "hexose monophosphate shunt" "phosphogluconate pathway" "superpathway of oxidative and non-oxidative branches of pentose phosphate pathway") ("pentose shunt" "hexose monophosphate shunt" "phosphogluconate pathway")
PYRUVDEHYD-PWY acetyl-CoA biosynthesis (from pyruvate) ("pyruvate dehydrogenase complex") ("acetyl-CoA biosynthesis (from pyruvate)" "pyruvate dehydrogenase complex")
MANNCAT-PWY D-mannose degradation mannose degradation mannose catabolism
PWY-1801 formaldehyde oxidation II (glutathione-dependent) ("formaldehyde oxidation II (GSH-dependent)") ("formaldehyde oxidation II (GSH-dependent)" "formaldehyde oxidation (GSH-dependent)")
ASPARAGINE-DEG1-PWY asparagine degradation I asparagine degradation 1 NIL
PWY-5084 2-ketoglutarate dehydrogenase complex ("2-oxoglutarate dehydrogenase complex") ("2-oxoglutarate dehydrogenase complex" "2-keto glutarate dehydrogenase complex")
PWY-6199 quercetinsulphates biosynthesis NIL quercetinsulfates biosynthesis
PWY0-662 PRPP biosynthesis I 5-phosphoribosyl 1-pyrophosphate biosynthesis NIL
PWY-5686 uridine-5'-phosphate biosynthesis ("pyrimidine biosynthesis" "de novo biosynthesis of uridine-5'-phosphate" "de novo biosynthesis of uridine-5'-monophosphate") ("pyrimidine biosynthesis" "orotate pathway")
PWY-5143 fatty acid activation ("acyl-CoA synthetase pathway") ("acyl-CoA synthetase pathway" "fatty acid activation")
PWY-5035 gibberellin biosynthesis III (early C-13 hydroxylation) NIL GA biosynthesis III (early C-13 hydroxylation)
PWY-5271 phaseic acid biosynthesis ("abscisate degradation I" "abscisic acid degradation I" "ABA hydroxylation pathway" "abscisic acid hydroxylation pathway" "8'-hydroxylation pathway") ("dihydrophaseic acid biosynthesis" "abscisate degradation I" "abscisic acid degradation I" "ABA hydroxylation pathway" "abscisic acid hydroxylation pathway" "8'-hydroxylation pathway")
PWY-5871 ubiquinone-9 biosynthesis (eukaryotic) ("Q9 biosynthesis") ("Q9 biosynthesis" "ubiquinone-9 biosynthesis (eukaryotic)")
HEME-BIOSYNTHESIS-II heme biosynthesis from uroporphyrinogen-III I NIL ("protoheme IX biosynthesis from uroporphyrinogen" "heme b biosynthesis from uroporphyrinogen")
PWY-5918 heme biosynthesis I NIL ("superpathway of protoheme IX biosynthesis" "superpathway of heme b biosynthesis")
PWY-5910 superpathway of geranylgeranyldiphosphate biosynthesis I (via mevalonate) ("GGPP biosynthesis") ("GGPP biosynthesis" "superpathway of geranylgeranyldiphosphate biosynthesis I (via mevalonate)")
PWY-5121 superpathway of geranylgeranyldiphosphate biosynthesis II (via MEP) ("GGPP biosynthesis II (plastidic)") ("GGPP biosynthesis II (plastidic)" "superpathway of geranylgeranyldiphosphate biosynthesis II (via MEP)")
PYRIDNUCSYN-PWY NAD biosynthesis I (from aspartate) nicotinamide adenine dinucleotide biosynthesis NIL
PWY-5381 pyridine nucleotide cycling (plants) NIL Preiss-Handler salvage pathway
PWY-361 phenylpropanoid biosynthesis ("monolignol biosynthesis" "lignin biosynthesis") ("monolignols biosynthesis" "monolignol biosynthesis" "lignin biosynthesis")
PWY-4841 UDP-D-glucuronate biosynthesis (from myo-inositol) ("UDP-D-GlcA biosynthesis" "UDP-D-glucuronic acid biosynthesis" "inositol oxidation pathway") ("UDP-D-glucuronate biosynthesis (from myo-inositol)" "UDP-D-GlcA biosynthesis" "UDP-D-glucuronic acid biosynthesis" "inositol oxidation pathway")
PWY-1269 CMP-KDO biosynthesis I ("3-deoxy-D-manno-octulosonate biosynthesis") ("3-deoxy-D-manno-octulosonate biosynthesis" "2-keto 3-deoxy-D-manno-octulosonate biosynthesis")
CALVIN-PWY Calvin-Benson-Bassham cycle ("photosynthetic dark reactions" "photosynthetic CO2 fixation" "reductive pentose phosphate pathway" "Calvin cycle" "photosynthesis - dark reaction" "carbon fixation" "Calvin-Benson cycle") ("Calvin cycle" "Calvin-Benson cycle" "carbon fixation" "photosynthesis - dark reaction" "photosynthetic dark reactions" "photosynthetic CO2 fixation" "reductive pentose phosphate pathway" "Calvin-Benson-Bassham cycle")
VALSYN-PWY valine biosynthesis NIL valsyn
CITRULBIO-PWY citrulline biosynthesis NIL ornithine and citrulline biosynthesis
PWY-3001 isoleucine biosynthesis I superpathway of isoleucine biosynthesis isoleucine biosynthesis I
GLNSYN-PWY glutamine biosynthesis I ("glutamine - glutamate pathway") ("glutamine - glutamate pathway II" "glutamine - glutamate pathway")
ASPSYNII-PWY cyanide detoxification ("β-cyanoalanine biosynthesis" "asparagine biosynthesis II") ("β-cyanoalanine biosynthesis" "cyanide detoxification")
ARGSYNBSUB-PWY arginine biosynthesis II (acetyl cycle) NIL ornithine, citrulline and arginine biosynthesis (cyclic)
PWY-724 superpathway of lysine, threonine and methionine biosynthesis II ("aspartate super pathway") ("aspartate super pathway" "aspartate-derived amino acid biosynthesis")
BRANCHED-CHAIN-AA-SYN-PWY superpathway of leucine, valine, and isoleucine biosynthesis ("branched amino acid biosynthesis") ("branched amino acid biosynthesis" "branched-chain amino acid biosynthesis")
96 Pathways are present in BrachyCyc but not in PlantCyc. (96 already deleted)
ID Name
* #S(MISSING-FRAME :ID PWY-6238
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-6213
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-6166
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-6137
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5913
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID P21-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-6118
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID METHFORM-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ANAGLYCOLYSIS-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5483
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID ANAEROFRUCAT-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY0-1305
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY0-1299
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-6018
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5988
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-4061
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5497
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID P164-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5278
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID SO4ASSIM-PWY
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY0-1337
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5874
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
:SELECTED-FOR-DELETE? NIL
:DELETED? NIL
:SELECTED-FOR-MERGE NIL
:MERGED NIL)
* #S(MISSING-FRAME :ID PWY-5535
:CLASS NIL
:REF-MERGE-CANDIDATES NIL
:LOCAL-MERGE-CANDIDATES NIL
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