#
#
# Authors:
# Pankaj Jaiswal, Oregon State University
# Liya Ren, Cold Spring Harbor Laboratory
# Palitha Dharmawardhana, Oregon State University
#
# Please see the license agreement regarding the use of and distribution of this file.
# The format of this file is defined at http://bioinformatics.ai.sri.com/ptools/flatfile-format.html .
#
# Species: Oryza sativa Japonica Group
# Database: RiceCyc
# Version: 3.2
# File Name: compounds.dat
# Date and time generated: February 1, 2012, 15:01:42
#
# Attributes:
# UNIQUE-ID
# TYPES
# COMMON-NAME
# ABBREV-NAME
# ANTICODON
# ATOM-CHARGES
# CATALYZES
# CHARGE
# CHEMICAL-FORMULA
# CITATIONS
# CODONS
# COFACTORS-OF
# COFACTORS-OR-PROSTHETIC-GROUPS-OF
# COMMENT
# COMPONENT-COEFFICIENTS
# COMPONENT-OF
# COMPONENTS
# CONSENSUS-SEQUENCE
# CREDITS
# DATA-SOURCE
# DBLINKS
# DNA-FOOTPRINT-SIZE
# DOCUMENTATION
# ENZYME-NOT-USED-IN
# GENE
# GO-TERMS
# HAS-NO-STRUCTURE?
# HIDE-SLOT?
# IN-MIXTURE
# INCHI
# ISOZYME-SEQUENCE-SIMILARITY
# LEFT-END-POSITION
# LOCATIONS
# MEMBER-SORT-FN
# MODIFIED-FORM
# MOLECULAR-WEIGHT
# MOLECULAR-WEIGHT-EXP
# MOLECULAR-WEIGHT-KD
# MOLECULAR-WEIGHT-SEQ
# MONOISOTOPIC-MW
# N+1-NAME
# N-1-NAME
# N-NAME
# NEIDHARDT-SPOT-NUMBER
# PI
# PKA1
# PKA2
# PKA3
# PROSTHETIC-GROUPS-OF
# RADICAL-ATOMS
# REGULATED-BY
# REGULATES
# RIGHT-END-POSITION
# SMILES
# SPECIES
# SPLICE-FORM-INTRONS
# SUPERATOMS
# SYMMETRY
# SYNONYMS
# SYSTEMATIC-NAME
# UNMODIFIED-FORM
#
UNIQUE-ID - CPD-7994
TYPES - Compounds
COMMON-NAME - N-methyl-Δ1-pyrrolinium cation
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
MOLECULAR-WEIGHT - 84.141
MONOISOTOPIC-MW - 84.0813243262
SMILES - [N+]1(CCCC=1)C
SYNONYMS - 1-methyl-Δ1-pyrrolinium ion
//
UNIQUE-ID - CPD-8259
TYPES - Compounds
COMMON-NAME - nicotinate riboside
ATOM-CHARGES - (15 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 256.235
MONOISOTOPIC-MW - 256.0821121872
SMILES - C2(C([H])(O)C([H])(CO)OC([n+]1(cccc(C(O)=O)c1))2[H])(O)[H]
//
UNIQUE-ID - 4-COUMAROYLQUINATE
TYPES - Compounds
COMMON-NAME - 4-coumaroylquinate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 338.313
MONOISOTOPIC-MW - 338.1001675546
SMILES - O=C(C=Cc1(ccc(O)cc1))OC2(CC(O)(CC(O)C(O)2)C(=O)O)
SYNONYMS - trans-(p-coumaroyl)-quinate
SYNONYMS - trans-5-O-(4-coumaroyl)quinate
//
UNIQUE-ID - ACRYLAMIDE
TYPES - Compounds
COMMON-NAME - acrylamide
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
COMMENT - Acrylamide is an aliphatic amide that is extensively used in numerous
/industrial processes. Global production of acrylamide
/has been estimated to be over 200,000 tons (ca. 180,000 metric
/tons) |CITS: [7944367]|.
DBLINKS - (NCI "7785")
MOLECULAR-WEIGHT - 71.079
MONOISOTOPIC-MW - 71.0371137878
SMILES - C(=O)(N)C=C
//
UNIQUE-ID - 3-HYDROXY-L-KYNURENINE
TYPES - Compounds
COMMON-NAME - 3-hydroxy-L-kynurenine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "606-14-4")
MOLECULAR-WEIGHT - 224.216
MONOISOTOPIC-MW - 224.079706884
SMILES - O=C(CC(N)C(=O)O)c1(cccc(O)c(N)1)
SYNONYMS - L-3-hydroxykynurenine
SYNONYMS - 3-hydroxy-kynurenine
SYSTEMATIC-NAME - Alanine, 3-(3-hydroxyanthraniloyl)-, L-
//
UNIQUE-ID - 2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE
TYPES - Compounds
COMMON-NAME - 2-C-methyl-D-erythritol-4-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C11434" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 216.127
MONOISOTOPIC-MW - 216.03988928200002
SMILES - OP(O)(=O)OCC(O)C(O)(C)CO
SYNONYMS - MEP
//
UNIQUE-ID - CPD-4608
TYPES - Compounds
COMMON-NAME - benzyladenine-9-N-glucoside
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 387.394
MONOISOTOPIC-MW - 387.15426881059994
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCc4(ccccc4)
//
UNIQUE-ID - CPD-1002
TYPES - Compounds
COMMON-NAME - p-cumic alcohol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "c06576" NIL |kawakami| 3278865181 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0376" NIL |kawakami| 3278864917 NIL NIL)
DBLINKS - (NCI "15672")
DBLINKS - (CAS "536-60-7")
MOLECULAR-WEIGHT - 150.22
MONOISOTOPIC-MW - 150.1044650715
SMILES - C(C1(C=CC(CO)=CC=1))(C)C
SYNONYMS - 4-isopropylbenzyl alcohol
SYNONYMS - cuminyl alcohol
SYNONYMS - cuminic alcohol
SYNONYMS - 4-(1-methylethyl)-benzenemethanol
//
UNIQUE-ID - CPD-2744
TYPES - Compounds
COMMON-NAME - nicotine-Glucuronide
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 339.367
MONOISOTOPIC-MW - 339.1556114813
SMILES - [H]C1(CCCN(C)1)(c2(ccc[n+](c2)C3(OC(C(=O)O)C(O)C(O)C(O)3)))
//
UNIQUE-ID - CPD-6122
TYPES - Compounds
COMMON-NAME - 1,5-diazabicyclononane
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 126.201
MONOISOTOPIC-MW - 126.1156984598
SMILES - C1(C2(NCCCN(CC1)2))
SYNONYMS - 1,5-diazabicyclo[4.3.0]nonane
//
UNIQUE-ID - CPD-4202
TYPES - Compounds
COMMON-NAME - trans-zeatin riboside triphosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 591.301
MONOISOTOPIC-MW - 591.0532600358
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)CO)2)))OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)3)
SYNONYMS - ZTP
SYNONYMS - zeatin triphosphate
SYNONYMS - tZRTP
//
UNIQUE-ID - CPD-4208
TYPES - Compounds
COMMON-NAME - trans-zeatin riboside
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 351.361
MONOISOTOPIC-MW - 351.15426881059994
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)CO)2)))OC(CO)3)
SYNONYMS - ZR
SYNONYMS - zeatin riboside
//
UNIQUE-ID - KIEVITONE-CPD
TYPES - Compounds
COMMON-NAME - kievitone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "62682-11-5")
MOLECULAR-WEIGHT - 356.374
MONOISOTOPIC-MW - 356.12598837459996
SMILES - c1(c(c(c2(OCC(C(c(c1O)2)=O)c3(ccc(cc3O)O)))CC=C(C)C)O)
//
UNIQUE-ID - CPD-6124
TYPES - Compounds
COMMON-NAME - 1-pyrroline
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
MOLECULAR-WEIGHT - 69.106
MONOISOTOPIC-MW - 69.0578492299
SMILES - C1(N=CCC1)
//
UNIQUE-ID - TARTRONATE-S-ALD
TYPES - Compounds
COMMON-NAME - tartronate semialdehyde
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C01146" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2480-77-5")
MOLECULAR-WEIGHT - 104.062
MONOISOTOPIC-MW - 104.0109586168
SMILES - C(C(C=O)O)(=O)O
SYNONYMS - 2-hydroxy-3-oxopropanoate
SYNONYMS - tartronic semialdehyde
SYNONYMS - hydroxymalonaldehydic acid
SYNONYMS - tartronate-S-ald
//
UNIQUE-ID - HMP
TYPES - Compounds
COMMON-NAME - hydroxymethylpyrimidine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
COMMENT - Merck index 9482
DBLINKS - (LIGAND-CPD "C01279" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "73-67-6" NIL |caspi| 3305659566 NIL NIL)
MOLECULAR-WEIGHT - 139.157
MONOISOTOPIC-MW - 139.0745619266
SMILES - c1(nc(nc(c1CO)N)C)
SYNONYMS - 6-amino-5-hydroxymethyl-2-methylpyrimidine
SYNONYMS - 4-amino-2-methyl-5-pyrimidinemethanol
SYNONYMS - pyramine
SYNONYMS - pyramin
SYNONYMS - Toxopyrimidine
SYNONYMS - HMP
SYNONYMS - 4-amino-2-methyl-5-hydroxymethylpyrimidine
SYNONYMS - 4-amino-5-hydroxymethyl-2-methylpyrimidine
//
UNIQUE-ID - DIHYDRO-NEO-PTERIN
TYPES - Compounds
COMMON-NAME - dihydro-neo-pterin
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C04874" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 255.233
MONOISOTOPIC-MW - 255.0967539317
SMILES - [H]n2(c(N)nc1(NCC(=Nc1c(=O)2)C(O)C(O)CO))
SYNONYMS - 2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine
SYNONYMS - dihydro-neo-pterin
SYNONYMS - 2-amino-4-hydroxy-6-(D-erythro)-trihydroxypropyldihydropteridin
//
UNIQUE-ID - CPD-575
TYPES - Compounds
COMMON-NAME - cyclohexane-1-carboxylate
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CHEBI "27804" NIL |taltman| 3452363248 NIL NIL)
DBLINKS - (PUBCHEM "168965" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C09822" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1
MOLECULAR-WEIGHT - 127.163
MONOISOTOPIC-MW - 128.0837296294
SMILES - C1(CC(CCC1)C(=O)[O-])
//
UNIQUE-ID - CPD-1004
TYPES - Compounds
COMMON-NAME - p-cumate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (UM-BBD-CPD "c0378" NIL |kawakami| 3278869016 NIL NIL)
DBLINKS - (LIGAND-CPD "c06578" NIL |kawakami| 3278865431 NIL NIL)
DBLINKS - (NCI "20083")
DBLINKS - (CAS "536-66-3")
MOLECULAR-WEIGHT - 163.2
MONOISOTOPIC-MW - 164.08372962939998
SMILES - C(C1(C=CC(C(O)=O)=CC=1))(C)C
SYNONYMS - cuminic acid
SYNONYMS - 4-isopropylbenzoic acid
//
UNIQUE-ID - CPD-1822
TYPES - Compounds
COMMON-NAME - quercetin 3-sulfate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 382.298
MONOISOTOPIC-MW - 381.99946723200003
SMILES - c3(c(O)c2(c(oc(c1(ccc(O)c(c1)O))c(OS(=O)(=O)O)c(=O)2)cc(O)3))
//
UNIQUE-ID - ERGOSTEROL
TYPES - Compounds
COMMON-NAME - ergosterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
COMMENT - Lumisterol and ergosterol differ in the spatial arrangement of the methyl group at carbon 10 (official numbering).
COMMENT - Lumisterol and ergosterol differ in the
/spatial arrangement of the methyl group at carbon 10 (official
/numbering).
DBLINKS - (CAS "57-87-4")
DBLINKS - (LIGAND-CPD "C01694" NIL |sreddy| 3298308043 NIL NIL)
MOLECULAR-WEIGHT - 396.655
MONOISOTOPIC-MW - 396.3392160345
SMILES - [H]C34(CCC1(C)(C([H])(CCC([H])(C(C)C=CC(C)C(C)C)1)C(=CC=C2(CC(O)CCC(C)23))4))
SYNONYMS - provitamin D2
//
UNIQUE-ID - ACETOL
TYPES - Compounds
COMMON-NAME - acetol
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 74.079
MONOISOTOPIC-MW - 74.0367794368
SMILES - CC(=O)CO
SYNONYMS - hydroxyacetone
SYNONYMS - acetylmethanol
SYNONYMS - 1-hydroxyacetone
//
UNIQUE-ID - CPD-1063
TYPES - Compounds
COMMON-NAME - 5-methylthioribulose-1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C04582" NIL |keseler| 3342474045 NIL NIL)
DBLINKS - (PUBCHEM "329" NIL |keseler| 3342474045 NIL NIL)
MOLECULAR-WEIGHT - 260.198
MONOISOTOPIC-MW - 260.011959972
SMILES - O(P(O)(O)=O)CC(C(C(CSC)O)O)=O
SYNONYMS - 5-methylthio-5-deoxy-D-ribulose-1-phosphate
SYNONYMS - 1-phosphomethylthioribulose
SYNONYMS - methylthioribulose-1-phosphate
SYNONYMS - MTRu-1-P
SYNONYMS - 1PMT-ribulose
SYNONYMS - 1-phospho-5-S-methylthioribulose
//
UNIQUE-ID - CPD0-181
TYPES - Compounds
COMMON-NAME - N5-carboxyaminoimidazole ribonucleotide
ATOM-CHARGES - (22 -1)
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
COMMENT - Unstable |CITS: [8117684]|.
MOLECULAR-WEIGHT - 338.19
MONOISOTOPIC-MW - 339.0467655739
SMILES - O=P(OCC2(C(C(C(n1(c(cnc1)NC([O-])=O))O2)O)O))(O)O
SYNONYMS - 5-phosphoribosyl-5-carboxyaminoimidazole
SYNONYMS - N5-CAIR
//
UNIQUE-ID - CPD-224
TYPES - Compounds
COMMON-NAME - dolichyl diphosphate
CHEMICAL-FORMULA - (C 80)
CHEMICAL-FORMULA - (H 134)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
COMMENT - Click on the "dolichol" group in the structure to see the full structure.
MOLECULAR-WEIGHT - 1269.882
MONOISOTOPIC-MW - 1268.9604796761
SMILES - CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(CCOP(OP(O)(O)=O)(O)=O)C)C
SUPERATOMS - DOLICHOL-GROUP
//
UNIQUE-ID - BISOHMYR-GLUCOSAMINYL-1P
TYPES - Compounds
COMMON-NAME - 2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate
CHEMICAL-FORMULA - (C 34)
CHEMICAL-FORMULA - (H 66)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04824" NIL |sreddy| 3299606423 NIL NIL)
MOLECULAR-WEIGHT - 711.869
MONOISOTOPIC-MW - 711.432263099
SMILES - CCCCCCCCCCCC(O)CC(=O)NC1(C(OC(CO)C(O)C(OC(=O)CC(O)CCCCCCCCCCC)1)OP(=O)(O)O)
SYNONYMS - 2,3-diacyl-glucosamine 1-phosphate
SYNONYMS - 2,3-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl 1-phosphate
SYNONYMS - 2,3-bis(β-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate
SYNONYMS - lipid X
//
UNIQUE-ID - PHOSPHO-ENOL-PYRUVATE
TYPES - Compounds
COMMON-NAME - phosphoenolpyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "73-89-2")
DBLINKS - (LIGAND-CPD "c00074" NIL |kawakami| 3278882364 NIL NIL)
DBLINKS - (CAS "138-08-9" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00074" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 168.043
MONOISOTOPIC-MW - 167.9823744031
SMILES - O(P(O)(O)=O)C(=C)C(O)=O
SYNONYMS - P-enol-pyruvate
SYNONYMS - P-enol-pyr
SYNONYMS - PEP
//
UNIQUE-ID - CPD-30
TYPES - Compounds
COMMON-NAME - 4-acetamidobutanal
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CHEBI "7386" NIL |taltman| 3452362876 NIL NIL)
DBLINKS - (PUBCHEM "440850" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C05936" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
MOLECULAR-WEIGHT - 129.158
MONOISOTOPIC-MW - 129.0789786025
SMILES - C(C)(NCCCC=O)=O
SYNONYMS - N-acetyl-γ-aminobutyraldehyde
SYNONYMS - N-acetyl-4-aminobutanal
//
UNIQUE-ID - PANTOTHENATE
TYPES - Compounds
COMMON-NAME - pantothenate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00864" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "79-83-4")
MOLECULAR-WEIGHT - 219.237
MONOISOTOPIC-MW - 219.11067266140003
SMILES - CC(C)(CO)C(O)C(=O)NCCC(=O)O
SYNONYMS - (R)-pantothenate
SYNONYMS - vitamin B5
SYNONYMS - pantothenic acid
SYNONYMS - D-pantothenic acid
SYSTEMATIC-NAME - beta-alanine, (R)-N-(2,4-dihydroxy-3,3-dimethyl-oxobutyl)-
//
UNIQUE-ID - CPD-535
TYPES - Compounds
COMMON-NAME - β-D-fructose 2,6-bisphosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 340.117
MONOISOTOPIC-MW - 339.9960489346
SMILES - OCC1(OC(C(C1O)O)COP(O)(=O)O)OP(O)(O)=O
SYNONYMS - fru 2,6-P2
SYNONYMS - fructose 2,6-diphosphate
//
UNIQUE-ID - CPD-3193
TYPES - Compounds
COMMON-NAME - 4-hydroxy-4-(3-pyridyl)-butanoate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 181.191
MONOISOTOPIC-MW - 181.0738932246
SMILES - O=C(O)CCC(O)c1(cccnc1)
SYNONYMS - 4-hydroxy-4-(3-pyridyl)-butanoic acid
SYNONYMS - γ-(3-pyridyl)-γ-hydroxybutyric acid
SYNONYMS - 4-(3-pyridyl)-4-hydroxybutyric acid
//
UNIQUE-ID - FORMAMIDE
TYPES - Compounds
COMMON-NAME - formamide
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00488" NIL |kaipa| 3311532630 NIL NIL)
DBLINKS - (CAS "75-12-7" NIL |kaipa| 3311454785 NIL NIL)
MOLECULAR-WEIGHT - 45.041
MONOISOTOPIC-MW - 45.0214637236
SMILES - C(N)([H])=O
SYNONYMS - carbamaldehyde
SYNONYMS - Methanamide
//
UNIQUE-ID - CPD-4483
TYPES - Compounds
COMMON-NAME - 3-methyl-4-trans-hydroxy-2-butenal
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 100.117
MONOISOTOPIC-MW - 100.05242950099999
SMILES - O=CC=C(C)CO
//
UNIQUE-ID - 3-INDOLYLGLYCOLALDEHYDE
TYPES - Compounds
COMMON-NAME - indole-3-glycol aldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (PUBCHEM "439951" NIL |hopkinso| 3317071919 NIL NIL)
MOLECULAR-WEIGHT - 175.187
MONOISOTOPIC-MW - 175.0633285383
SMILES - [H]n2(cc(c1(ccccc12))C(O)C=O)
SYNONYMS - 2-hydroxy-2-(1H-indol-3-yl)acetaldehyde
SYNONYMS - 3-indoleglycol aldehyde
//
UNIQUE-ID - THIAMINE-P
TYPES - Compounds
COMMON-NAME - thiamine-phosphate
ATOM-CHARGES - (9 1)
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "532-40-1" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C01081" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 345.332
MONOISOTOPIC-MW - 345.078637287
SMILES - n2(c(c(C[n+]1(c(C)c(CCOP(O)(=O)O)sc1))cnc(C)2)N)
SYNONYMS - thiamin monophosphate
SYNONYMS - thiamin phosphate
SYNONYMS - thiamin-P
SYNONYMS - thiamine-Pi
SYNONYMS - ThP
SYNONYMS - thiamine monophosphate
//
UNIQUE-ID - 4-FUMARYL-ACETOACETATE
TYPES - Compounds
COMMON-NAME - 4-fumaryl-acetoacetate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 200.148
MONOISOTOPIC-MW - 200.0320879894
SMILES - O=C(C=CC(=O)CC(CC(=O)O)=O)O
//
UNIQUE-ID - N-ACETYL-AAA-SEMIALDEHYDE
TYPES - Compounds
COMMON-NAME - N2-acetyl-α-aminoadipate semialdehyde
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 187.195
MONOISOTOPIC-MW - 187.0844579109
SMILES - CC(=O)NC(CCCC=O)C(=O)O
//
UNIQUE-ID - GLYCOLLATE
TYPES - Compounds
COMMON-NAME - glycolate
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00160" NIL |kaipa| 3311532623 NIL NIL)
DBLINKS - (CAS "79-14-1")
MOLECULAR-WEIGHT - 76.052
MONOISOTOPIC-MW - 76.0160439947
SMILES - C(CO)(=O)O
SYNONYMS - hydroxyacetic acid
SYNONYMS - glycolic acid
//
UNIQUE-ID - HYDROXYMETHYLBILANE
TYPES - Compounds
COMMON-NAME - hydroxymethylbilane
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 17)
DBLINKS - (LIGAND-CPD "C01024" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "73023-76-4")
MOLECULAR-WEIGHT - 854.82
MONOISOTOPIC-MW - 850.2544959447
SMILES - c1(nc(c(c1CC(=O)O)CCC(O)=O)Cc2(c(c(cn2)CC(O)=O)CCC(=O)O))Cc3(c(c(c(n3)Cc4(nc(c(c4CCC(O)=O)CC(=O)O)CO))CC(O)=O)CCC(=O)O)
//
UNIQUE-ID - HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE
TYPES - Compounds
COMMON-NAME - hydroquinone-O-β-D-glucopyranoside
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 272.254
MONOISOTOPIC-MW - 272.0896028683
SMILES - OCC2(OC(Oc1(ccc(O)cc1))C(O)C(O)C(O)2)
//
UNIQUE-ID - CPD-7250
TYPES - Compounds
COMMON-NAME - peroxiredoxin-(S-hydroxy-S-oxocysteine)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (R 2)
CHEMICAL-FORMULA - (S 1)
SMILES - [R]C(=O)NC(CS(=O)O)C(=O)N[R]
//
UNIQUE-ID - CYCLOEUCALENOL
TYPES - Compounds
COMMON-NAME - cycloeucalenol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C02141" NIL |sreddy| 3295643625 NIL NIL)
DBLINKS - (CAS "469-39-6")
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - C1(CC(C(C2(C51(C3(C(CC2)C4(C)(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4))C5))[H])C)O)
//
UNIQUE-ID - CPD-7032
TYPES - Compounds
COMMON-NAME - isoamyl alcohol
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "31260" NIL |caspi| 3345837066 NIL NIL)
MOLECULAR-WEIGHT - 88.149
MONOISOTOPIC-MW - 88.0888150073
SMILES - C(C(C)C)CO
SYNONYMS - isopentanol
//
UNIQUE-ID - FECOSTEROL
TYPES - Compounds
COMMON-NAME - fecosterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "440371" NIL |hopkinso| 3317071486 NIL NIL)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - [H]C34(CCC2(=C(CCC1(C)(C([H])(CCC([H])(C(C)CCC(=C)C(C)C)1)2))C(C)(CCC(O)C3)4))
SYNONYMS - 24-methylene-5α-cholest-8-en-3β-ol
//
UNIQUE-ID - CPD-8677
TYPES - Compounds
COMMON-NAME - 9-HPOD
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 312.448
MONOISOTOPIC-MW - 312.2300595156
SMILES - C(CCCC(C=CC=CCCCCC)OO)CCCC(O)=O
SYNONYMS - 9(S)-hydroperoxy-10(E),12(Z)-octadecadienoic acid
//
UNIQUE-ID - CHOLINE
TYPES - Compounds
COMMON-NAME - choline
ATOM-CHARGES - (6 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "62-49-7")
DBLINKS - (CAS "123-41-1" NIL |keseler| 3349796746 NIL NIL)
DBLINKS - (LIGAND-CPD "C00114" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 104.172
MONOISOTOPIC-MW - 104.10753907670001
SMILES - C[N+](C)(CCO)C
//
UNIQUE-ID - PHOSPHORYL-ETHANOLAMINE
TYPES - Compounds
COMMON-NAME - phosphoryl-ethanolamine
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "1071-23-4" NIL |kaipa| 3311532854 NIL NIL)
DBLINKS - (CAS "1071-23-4")
MOLECULAR-WEIGHT - 141.063
MONOISOTOPIC-MW - 141.01909426039998
SMILES - NCCOP(O)(O)=O
SYNONYMS - phosphoethanolamine
SYNONYMS - ethanolamine phosphate
SYNONYMS - O-Phosphorylethanolamine
SYNONYMS - O-Phosphoethanolamine
//
UNIQUE-ID - IMINOASPARTATE
TYPES - Compounds
COMMON-NAME - iminoaspartate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
COMMENT - kr96-7-17: this is an enzyme-bound intermediate.
DBLINKS - (LIGAND-CPD "C05840" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 131.088
MONOISOTOPIC-MW - 131.0218576541
SMILES - C(C(=O)O)C(C(=O)O)=N
SYNONYMS - α-iminosuccinate
//
UNIQUE-ID - 4-PHOSPHONOOXY-THREONINE
TYPES - Compounds
COMMON-NAME - 4-(phosphonooxy)-threonine
ATOM-CHARGES - (9 -1)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "440901" NIL |hopkinso| 3317072464 NIL NIL)
DBLINKS - (LIGAND-CPD "C06055" NIL |keseler| 3342471464 NIL NIL)
MOLECULAR-WEIGHT - 214.091
MONOISOTOPIC-MW - 215.0194881909
SMILES - P(O)(=O)(O)OCC(O)C(N)C(=O)[O-]
SYNONYMS - 4-phosphonooxy-L-threonine
SYNONYMS - 4-phospho-hydroxy-threonine
SYNONYMS - 4-phospho-hydroxy-L-threonine
SYNONYMS - O-phospho-4-hydroxy-L-threonine
SYNONYMS - phospho-hydroxy-threonine
SYNONYMS - 4-(Phosphonooxy)-L-threonine
//
UNIQUE-ID - 3-PYRIDYLACETIC-ACID
TYPES - Compounds
COMMON-NAME - 3-pyridylacetate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 137.138
MONOISOTOPIC-MW - 137.0476784741
SMILES - O=C(O)Cc1(cccnc1)
SYNONYMS - 3-pyridylacetic acid
SYNONYMS - 3-pyridineacetic acid
SYNONYMS - 2-(3-pyridyl)acetic acid
SYNONYMS - coletin
SYNONYMS - lessterol
SYNONYMS - lioxone
SYNONYMS - minedil
SYNONYMS - piridil
SYNONYMS - pyridine-3-acetic acid
SYNONYMS - toneon
//
UNIQUE-ID - XANTHINE
TYPES - Compounds
COMMON-NAME - xanthine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00385" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "69-89-6")
MOLECULAR-WEIGHT - 152.112
MONOISOTOPIC-MW - 152.0334253934
SMILES - n2([H])(c1(c(n([H])cn1)c(=O)n([H])c2=O))
SYNONYMS - 2,6-dioxopurine
SYSTEMATIC-NAME - 1-H-purine-2,6-dione, 3,7-dihydro(9CI)
//
UNIQUE-ID - CPD-510
TYPES - Compounds
COMMON-NAME - α-D-glucuronate 1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "583-08-4" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C05385" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 274.121
MONOISOTOPIC-MW - 274.0089830841
SMILES - C1(OC(C(C(C1O)O)O)OP(O)(O)=O)C(O)=O
SYNONYMS - glucuronate-1-P
SYNONYMS - glucuronate-1-phosphate
SYNONYMS - D-glucuronate-1-P
SYNONYMS - D-glucuronate-1-phosphate
SYNONYMS - 1-phospho-α-D-glucuronate
//
UNIQUE-ID - CPD-2748
TYPES - Compounds
COMMON-NAME - nornicotine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 148.207
MONOISOTOPIC-MW - 148.1000483956
SMILES - [H]N2(CCCC([H])(c1(cccnc1))2)
//
UNIQUE-ID - PSEUDOTROPINE
TYPES - Compounds
COMMON-NAME - pseudotropine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "43871")
DBLINKS - (CAS "135-97-7")
MOLECULAR-WEIGHT - 141.213
MONOISOTOPIC-MW - 141.1153641088
SMILES - CN2(C1(CC(O)CC(CC1)2))
//
UNIQUE-ID - L-CITRULLINE
TYPES - Compounds
COMMON-NAME - citrulline
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00327" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "372-75-8")
MOLECULAR-WEIGHT - 175.187
MONOISOTOPIC-MW - 175.0956912992
SMILES - OC(=O)C(N)CCCNC(N)=O
SYNONYMS - Nγ-carbamylornithine
SYNONYMS - α-amino-γ-ureidovaleric acid
SYNONYMS - γureidonorvaline
SYNONYMS - N5-(Aminocarbonyl)-L-ornithine
SYNONYMS - L-citrulline
//
UNIQUE-ID - SACCHAROPINE
TYPES - Compounds
COMMON-NAME - saccharopine
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "997-68-2")
MOLECULAR-WEIGHT - 276.289
MONOISOTOPIC-MW - 276.132136385
SMILES - C(CCCCNC(CCC(=O)O)C(=O)O)(C(O)=O)N
SYNONYMS - N6-(L-1,3-dicarboxypropyl)-L-lysine
SYNONYMS - ε-N-(L-glutar-2-yl)-L-lysine
//
UNIQUE-ID - CPD-1789
TYPES - Compounds
COMMON-NAME - dehydro-D-arabinono-1,4-lactone
ATOM-CHARGES - (4 -1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C06316" NIL |taltman| 3459474373 NIL NIL)
DBLINKS - (PUBCHEM "25203237" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1
MOLECULAR-WEIGHT - 145.091
MONOISOTOPIC-MW - 146.0215233031
SMILES - O=C1(OC(CO)C([O-])=C(O)1)
SYNONYMS - (5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one
//
UNIQUE-ID - STRICTOSIDINE
TYPES - Compounds
COMMON-NAME - strictosidine
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 9)
DBLINKS - (CAS "20824-29-7")
MOLECULAR-WEIGHT - 530.574
MONOISOTOPIC-MW - 529.2186056686
SMILES - c1(cccc2(nc3(C(NCCc(c12)3)(CC5(C(C(OC4(OC(C(C(C4O)O)O)CO))OC=C5C(=O)OC)(C=C)[H])[H])[H])))
SYNONYMS - 3-α(S)-strictosidine
//
UNIQUE-ID - 1-KETO-2-METHYLVALERATE
TYPES - Compounds
COMMON-NAME - 2,3-dihydroxy-3-methylvalerate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C06007" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 148.158
MONOISOTOPIC-MW - 148.0735588736
SMILES - C(C(C)(O)C(C(O)=O)O)C
SYNONYMS - (R)-2,3-Dihydroxy-3-methylpentanoate
SYNONYMS - (R)-2,3-Dihydroxy-3-methylvalerate
SYNONYMS - 2,3-dihydroxy-3-methylpentanoate
//
UNIQUE-ID - S-LACTOYL-GLUTATHIONE
TYPES - Compounds
COMMON-NAME - S-lactoyl-glutathione
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "59-85-8" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C03451" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "25138-66-3")
MOLECULAR-WEIGHT - 379.384
MONOISOTOPIC-MW - 379.1049353565
SMILES - OC(C)C(SCC(C(NCC(O)=O)=O)NC(CCC(C(O)=O)N)=O)=O
SYNONYMS - S-D-lactoylglutathione
SYNONYMS - D-lactoylglutathione
SYNONYMS - (R)-S-lactoylglutathione
//
UNIQUE-ID - 2-DEHYDROPANTOATE
TYPES - Compounds
COMMON-NAME - 2-dehydropantoate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00966" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 146.143
MONOISOTOPIC-MW - 146.0579088094
SMILES - C(=O)(C(O)=O)C(CO)(C)C
SYNONYMS - ketopantoate
SYNONYMS - 2-keto-pantoate
//
UNIQUE-ID - METOH
TYPES - Compounds
COMMON-NAME - methanol
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "67-56-1")
MOLECULAR-WEIGHT - 32.042
MONOISOTOPIC-MW - 32.026214750499996
SMILES - OC
SYNONYMS - MetOH
SYNONYMS - carbinol
SYNONYMS - MeOH
SYNONYMS - methyl alcohol
SYNONYMS - wood alcohol
//
UNIQUE-ID - HEPTADECANE-CPD
TYPES - Compounds
COMMON-NAME - heptadecane
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 36)
DBLINKS - (CAS "629-78-7")
MOLECULAR-WEIGHT - 240.471
MONOISOTOPIC-MW - 240.2817011556
SMILES - C(CCCCCCC)CCCCCCCCC
//
UNIQUE-ID - CPD-592
TYPES - Compounds
COMMON-NAME - 4-guanidinobutyrate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 145.161
MONOISOTOPIC-MW - 145.0851266129
SMILES - N(C(=N)N)CCCC(O)=O
SYNONYMS - γ-guanidinobutyrate
SYNONYMS - 4-guanidinobutanoate
//
UNIQUE-ID - CPD-678
TYPES - Compounds
COMMON-NAME - selenide
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (SE 1)
DBLINKS - (CAS "531-44-2" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C01528" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 80.976
MONOISOTOPIC-MW - 81.9321718642
SMILES - [Se]([H])[H]
SYNONYMS - Hydrogen selenide
//
UNIQUE-ID - CPD-237
TYPES - Compounds
COMMON-NAME - indole-3-acetamide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "879-37-8")
MOLECULAR-WEIGHT - 174.202
MONOISOTOPIC-MW - 174.0793129535
SMILES - C(C(=O)N)c1(c2(ccccc(n([H])c1)2))
SYNONYMS - 1H-indole-3-acetamide
SYNONYMS - indole-3-acetamide
SYNONYMS - indoleacetamide
//
UNIQUE-ID - LIPID-IV-A
TYPES - Compounds
COMMON-NAME - lipid IVA
CHEMICAL-FORMULA - (C 68)
CHEMICAL-FORMULA - (H 130)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 23)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 1405.722
MONOISOTOPIC-MW - 1404.8539615117002
SMILES - CCCCCCCCCCCC(CC(NC1(C(C(C(OC1OP(O)(=O)O)COC2(OC(CO)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C(NC(=O)CC(O)CCCCCCCCCCC)2))O)OC(CC(CCCCCCCCCCC)O)=O))=O)O
SYNONYMS - 2,3,2'3'-Tetrakis(β-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1,4'-bisphosphate
SYNONYMS - 2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1,4'-bisphosphate
SYNONYMS - 2,3,2',3'-tetrakis-(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-glucosamine-1,4'-bisphosphate
SYNONYMS - [2-N,3-O-bis(3-hydroxytetradecanoyl)-4-O-phosphono-β-D-glucosaminyl]-(1 => 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl phosphate]
//
UNIQUE-ID - CPD-2742
TYPES - Compounds
COMMON-NAME - cotinine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 176.218
MONOISOTOPIC-MW - 176.0949630177
SMILES - [H]C1(CCC(=O)N(C)1)(c2(cccnc2))
//
UNIQUE-ID - CANAVANINE
TYPES - Compounds
COMMON-NAME - canavanine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "543-38-4")
MOLECULAR-WEIGHT - 176.175
MONOISOTOPIC-MW - 176.0909402723
SMILES - N=C(N)NOCCC(N)C(=O)O
SYNONYMS - L-canavanine
SYNONYMS - 2-amino-4-(guanidinooxy)butyrate
SYNONYMS - 2-amino-4-(guanidinooxy)butyric acid
//
UNIQUE-ID - RX
TYPES - Compounds
COMMON-NAME - RX
DBLINKS - (LIGAND-CPD "C01322" NIL |qwan| 3371844236 NIL NIL)
//
UNIQUE-ID - BETAINE-ALDEHYDE-HYDRATE
TYPES - Compounds
COMMON-NAME - betaine aldehyde hydrate
ATOM-CHARGES - (2 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 120.171
MONOISOTOPIC-MW - 120.1024536988
SMILES - C[N+](C)(CC=O)C
//
UNIQUE-ID - CPD-6642
TYPES - Compounds
COMMON-NAME - luteone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 354.359
MONOISOTOPIC-MW - 354.1103383104
SMILES - c1(c(O)cc(O)cc1)C2(C(c3(c(OC=2)cc(c(CC=C(C)C)c3O)O))=O)
SYNONYMS - 6-isopentenyl-2'-hydroxygenistein
//
UNIQUE-ID - 2-ACETO-2-HYDROXY-BUTYRATE
TYPES - Compounds
COMMON-NAME - 2-aceto-2-hydroxy-butyrate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C06006" NIL |keseler| 3342801886 NIL NIL)
DBLINKS - (PUBCHEM "21" NIL |keseler| 3342801886 NIL NIL)
DBLINKS - (CAS "3142-65-2")
MOLECULAR-WEIGHT - 146.143
MONOISOTOPIC-MW - 146.0579088094
SMILES - C(C(O)(C(=O)O)C(C)=O)C
SYNONYMS - α-aceto-α-hydroxybutyrate
//
UNIQUE-ID - 4-AMINO-5-IMIDAZOLE_CARBOXYLATE
TYPES - Compounds
COMMON-NAME - 4-amino-5-imidazole carboxylate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 127.102
MONOISOTOPIC-MW - 127.0381764203
SMILES - Nc1(c(C(O)=O)ncn([H])1)
SYNONYMS - 5-amino-4-imidazole carboxylate
//
UNIQUE-ID - BACCATIN-III
TYPES - Compounds
COMMON-NAME - baccatin III
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (PUBCHEM "65366" NIL |hopkinso| 3317144400 NIL NIL)
MOLECULAR-WEIGHT - 586.635
MONOISOTOPIC-MW - 586.2414120629
SMILES - [H]C34(CC(O)C2(C)(C(=O)C(OC(C)=O)C5(=C(C)C(O)CC(O)(C(OC(=O)c1(ccccc1))C([H])2C(CO3)(OC(C)=O)4)C(C)(C)5)))
//
UNIQUE-ID - INDOLE-3-ACETYL-ASP
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-asp
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 290.275
MONOISOTOPIC-MW - 290.0902715703
SMILES - O=C(CC(C(O)=O)NC(=O)Cc1(cn([H])c2(c1cccc2)))O
SYNONYMS - indole-3-acetyl-aspartic acid
SYNONYMS - indole-3-acetyl-aspartate
//
UNIQUE-ID - 3-OH-BENZYL-ALCOHOL
TYPES - Compounds
COMMON-NAME - 3-hydroxybenzyl alcohol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "620-24-6")
MOLECULAR-WEIGHT - 124.139
MONOISOTOPIC-MW - 124.05242950099999
SMILES - c1(c(cc(cc1)O)CO)
SYNONYMS - 3-Hydroxybenzenemethanol
//
UNIQUE-ID - 3-HYDROXY-PROPIONATE
TYPES - Compounds
COMMON-NAME - 3-hydroxy-propionate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "96-26-4")
DBLINKS - (CAS "503-66-2")
MOLECULAR-WEIGHT - 90.079
MONOISOTOPIC-MW - 90.0316940589
SMILES - C(O)(CCO)=O
SYNONYMS - 3-Hydroxypropanoate
SYNONYMS - β-hydroxypropionate
SYNONYMS - 3-Hydroxypropanoic acid
SYNONYMS - 3-Hydropropionic acid
SYNONYMS - Hydracrylic acid
//
UNIQUE-ID - DI-H-OROTATE
TYPES - Compounds
COMMON-NAME - dihydroorotate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "5988-19-2" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00337" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "155-54-4")
MOLECULAR-WEIGHT - 158.113
MONOISOTOPIC-MW - 158.03275669139998
SMILES - O=C1(NC(=O)CC(C(=O)O)N1)
SYNONYMS - 4,5-dihydroorotate
SYNONYMS - 4,5-dihydroorotic acid
SYNONYMS - hydroorotic acid
SYNONYMS - (S)-dihydroorotate
SYNONYMS - di-H-orotate
SYNONYMS - L-dihydroorotate
SYNONYMS - 5,6-dihydroorotate
SYNONYMS - L-4,5-dihydroorotate
SYNONYMS - 4-pyrimidinecarboxylic acid
SYNONYMS - hexahydro-2,6-dioxo-
SYSTEMATIC-NAME - 4-pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-
//
UNIQUE-ID - CPD-1003
TYPES - Compounds
COMMON-NAME - p-cumic aldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "c06577" NIL |kawakami| 3278865303 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0377" NIL |kawakami| 3278865092 NIL NIL)
DBLINKS - (NCI "4886")
DBLINKS - (CAS "122-03-2")
MOLECULAR-WEIGHT - 148.2
MONOISOTOPIC-MW - 148.08881500729998
SMILES - C(C1(C=CC(C=O)=CC=1))(C)C
SYNONYMS - cuminaldehyde
SYNONYMS - cuminal
SYNONYMS - cuminic aldehyde
SYNONYMS - cumaldehyde
SYNONYMS - 4-isopropylbenzaldehyde
//
UNIQUE-ID - SQUALENE
TYPES - Compounds
COMMON-NAME - squalene
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
DBLINKS - (CAS "111-02-4")
MOLECULAR-WEIGHT - 410.725
MONOISOTOPIC-MW - 410.391251605
SMILES - C(C=C(CCC=C(C)CCC=C(C)C)C)CC=C(C)CCC=C(CCC=C(C)C)C
//
UNIQUE-ID - CPD1F-461
TYPES - Compounds
COMMON-NAME - kaempferol-3-rhamnoside
ATOM-CHARGES - (20 -1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (O 10)
COMMENT - This compound has not been described in Arabidopsis but is an assumed intermediate.
DBLINKS - (PUBCHEM "25202794" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1
MOLECULAR-WEIGHT - 431.375
MONOISOTOPIC-MW - 432.10564686299995
SMILES - O2(C4(C(C(=O)C(=C(C1(=CC=C(O)C=C1))2)OC3(OC(C(C(C3O)O)O)C))=C(C=C(C=4)[O-])O))
SYNONYMS - kaempferol-3-O-rhamnopyranoside
//
UNIQUE-ID - CPD-7228
TYPES - Compounds
COMMON-NAME - 3''-deamino-3''-oxonicotianamine
ATOM-CHARGES - (20 -1)
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (7 -1)
ATOM-CHARGES - (6 1)
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (PUBCHEM "25201327" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C15486" NIL |qwan| 3371835935 NIL NIL)
INCHI - InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1
MOLECULAR-WEIGHT - 301.275
MONOISOTOPIC-MW - 302.1114009429
SMILES - [N+]1(CCC(C([O-])=O)[N+]CCC(C([O-])=O)=O)(C(CC1)C([O-])=O)
//
UNIQUE-ID - HISTAMINE
TYPES - Compounds
COMMON-NAME - histamine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 3)
DBLINKS - (CAS "51-45-6")
MOLECULAR-WEIGHT - 111.146
MONOISOTOPIC-MW - 111.0796473045
SMILES - [H]n1(c(CCN)cnc1)
SYNONYMS - peremin
//
UNIQUE-ID - INDOLE-3-ACETYL-GLU
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-glu
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 304.302
MONOISOTOPIC-MW - 304.1059216345
SMILES - O=C(NC(C(=O)O)CCC(=O)O)Cc1(cn([H])c2(ccccc12))
SYNONYMS - indole-3-acetyl-glutamate
//
UNIQUE-ID - CPD-3161
TYPES - Compounds
COMMON-NAME - 2-hydroxyisoflavanone naringenin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 288.256
MONOISOTOPIC-MW - 288.0633881178
SMILES - O=C2(C(C(Oc1(c(c(O)cc(O)c1)2))O)c3(ccc(cc3)O))
SYNONYMS - 2,5,7,4'-tetrahydroxyisoflavanone
SYNONYMS - 2-hydroxy-2,3-dihydrogenistein
//
UNIQUE-ID - ACRYLATE
TYPES - Compounds
COMMON-NAME - acrylate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 72.063
MONOISOTOPIC-MW - 72.0211293726
SMILES - C(C=C)(O)=O
//
UNIQUE-ID - CPD-59
TYPES - Compounds
COMMON-NAME - (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 310.433
MONOISOTOPIC-MW - 310.2144094514
SMILES - C(CCCCCCCC=CC=CC(C=CCCC)OO)(O)=O
//
UNIQUE-ID - OBTUSIFOLIOL
TYPES - Compounds
COMMON-NAME - obtusifoliol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C01943" NIL |sreddy| 3297800165 NIL NIL)
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - C1(CC(C(C2(C1(C3(=C(CC2)C4(C)(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C)[H])C)O)
SYNONYMS - 4α,14α-dimethyl-5α-ergosta-8,24(28)-dien-3β-ol
SYNONYMS - 4α,14α-dimethyl-24-methylene-5α-cholesta-8-en-3β-ol
//
UNIQUE-ID - 5-P-BETA-D-RIBOSYL-AMINE
TYPES - Compounds
COMMON-NAME - 5-phospho-β-D-ribosyl-amine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03090" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 229.126
MONOISOTOPIC-MW - 229.0351382551
SMILES - [H]C1(N)(C(O)([H])C([H])(O)C(COP(O)(O)=O)([H])O1)
SYNONYMS - 5-phospho-β-D-ribosyl-amine
SYNONYMS - 5-P-β-D-ribosyl-amine
SYNONYMS - PRA
SYNONYMS - 5-phosphoribosylamine
//
UNIQUE-ID - GERANYL-PP
TYPES - Compounds
COMMON-NAME - geranyl-PP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00341" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 314.211
MONOISOTOPIC-MW - 314.0684260167
SMILES - O(P(O)(OP(=O)(O)O)=O)CC=C(C)CCC=C(C)C
SYNONYMS - GPP
SYNONYMS - geranyl-diphosphate
SYNONYMS - geranyl-pyrophosphate
//
UNIQUE-ID - SECOLOGANIN-CPD
TYPES - Compounds
COMMON-NAME - secologanin
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 10)
DBLINKS - (LIGAND-CPD "C01852" NIL |sreddy| 3298298736 NIL NIL)
MOLECULAR-WEIGHT - 388.371
MONOISOTOPIC-MW - 388.1369469914
SMILES - [H]C1(C=C)(C(OC=C(C(=O)OC)C([H])(CC=O)1)OC2(OC(CO)C(O)C(O)C(O)2))
SYNONYMS - (-)-secologanin
//
UNIQUE-ID - CPD-7002
TYPES - Compounds
COMMON-NAME - dihydrogeranylgeranyl-PP
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 452.463
MONOISOTOPIC-MW - 452.2092765945
SMILES - CC(=CCCC(=CCCC(CCCC(=CCOP(O)(=O)OP(O)(=O)O)C)C)C)C
SYNONYMS - dihydroGGPP
SYNONYMS - dihydrogeranylgeranyl diphosphate
SYNONYMS - dihydrogeranylgeranyl pyrophosphate
//
UNIQUE-ID - 2-AMINO-MUCONATE
TYPES - Compounds
COMMON-NAME - 2-amino-muconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 157.126
MONOISOTOPIC-MW - 157.0375077183
SMILES - O=C(C=CC=C(N)C(O)=O)O
SYNONYMS - 2-Aminomuconate
//
UNIQUE-ID - INOSITOL-PHOSPHATE
TYPES - Compounds
COMMON-NAME - inositol phosphate
//
UNIQUE-ID - P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE
TYPES - Compounds
COMMON-NAME - 5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04823" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 454.286
MONOISOTOPIC-MW - 454.0737086059
SMILES - C2(n1(c(N)c(C(=O)NC(CC(=O)O)C(=O)O)nc1))(C(O)([H])C(C(COP(O)(=O)O)(O2)[H])([H])O)([H])
SYNONYMS - (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate
SYNONYMS - 1-(5-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole
SYNONYMS - 5'-P-ribosyl-4-(N-succinocarboxamide)-5-aminoimidazole
SYNONYMS - 5'-p-Ribosyl-4-(N-succinocarboxamide)-5-amino imidazole
SYNONYMS - 1-(5'-phosphoribosyl)-4-(N-succino-carboxamide)-5-aminoimidazole
SYNONYMS - SAICAR
//
UNIQUE-ID - CPD-2747
TYPES - Compounds
COMMON-NAME - cotinine-glucuronide
ATOM-CHARGES - (25 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 353.351
MONOISOTOPIC-MW - 353.1348760392
SMILES - [H]C1(CCC(=O)N(C)1)(c2(ccc[n+](c2)C3(OC(C(=O)O)C(O)C(O)C(O)3)))
//
UNIQUE-ID - PANTOYL-LACTONE
TYPES - Compounds
COMMON-NAME - pantoyl lactone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "599-04-2")
MOLECULAR-WEIGHT - 130.143
MONOISOTOPIC-MW - 130.0629941873
SMILES - C1(C(C(C(O1)=O)O)(C)C)
SYNONYMS - (R)-pantolactone
SYNONYMS - (R)-Pantoyl lactone
SYNONYMS - (3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone
//
UNIQUE-ID - QUINOLINATE
TYPES - Compounds
COMMON-NAME - quinolinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C03722" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "89-00-9")
MOLECULAR-WEIGHT - 167.121
MONOISOTOPIC-MW - 167.0218576541
SMILES - OC(=O)c1(c(C(O)=O)nccc1)
SYNONYMS - 2,3-pyridinedicarboxylic acid
SYNONYMS - 2,3-pyridinedicarboxylate
SYNONYMS - quinolinic acid
SYNONYMS - pyridine-2,3-dicarboxylic acid
SYNONYMS - pyridine-2,3-dicarboxylate
//
UNIQUE-ID - 4-GUANIDO-BUTYRAMIDE
TYPES - Compounds
COMMON-NAME - 4-guanidinobutyramide
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 144.176
MONOISOTOPIC-MW - 144.1011110281
SMILES - C(CCNC(N)=N)C(=O)N
SYNONYMS - 4-guanidinobutanamide
SYNONYMS - 4-guanidobutanamide
SYNONYMS - 4-guanido-butyramide
SYNONYMS - γ-guanidinobutyramide
//
UNIQUE-ID - CPD-869
TYPES - Compounds
COMMON-NAME - Δ2,5-3,4,4-trimethylpimelyl-CoA
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (UM-BBD-CPD "c0412" NIL |kawakami| 3278363382 NIL NIL)
MOLECULAR-WEIGHT - 947.737
MONOISOTOPIC-MW - 947.1938526171
SMILES - OC1(C(OP(O)(O)=O)C(OC1n2(c3(ncnc(c(nc2)3)N)))COP(O)(=O)OP(=O)(O)OCC(C(C(=O)NCCC(NCCSC(C=C(C(C)(C)C=CC(=O)O)C)=O)=O)O)(C)C)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - L-DELTA1-PYRROLINE_5-CARBOXYLATE
TYPES - Compounds
COMMON-NAME - pyrroline 5-carboxylate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
COMMENT - Pyrroline 5-carboxylate is an enamine that forms on spontaneous dehydration of
/|FRAME:L-GLUTAMATE_GAMMA-SEMIALDEHYDE| in aqueous solutions.
/It can be converted to or be formed from the three amino acids |FRAME:GLT| (EC 1.5.1.12),
/|FRAME:L-ORNITHINE| (EC 2.6.1.13) and |FRAME:PRO| (EC 1.5.99.8 and EC 1.5.1.2).
/It is also one of the few metabolites that can be a precursor to other metabolites of both the
/|FRAME:PWY-4984| and the |FRAME:TCA|.
DBLINKS - (LIGAND-CPD "C03912" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2906-39-0")
MOLECULAR-WEIGHT - 113.116
MONOISOTOPIC-MW - 113.0476784741
SMILES - O=C(O)C1(CCC=N1)
SYNONYMS - L-Δ1-pyrroline-5-carboxylate
SYNONYMS - (S)-1-pyrroline-5-carboxylate
SYNONYMS - 1-pyrroline-5-carboxylate
SYNONYMS - L-1-pyrroline-5-carboxylate
SYNONYMS - δ-1-pyrroline-5-carboxylic acid
SYNONYMS - δ-1-pyrroline-5-carboxylate
//
UNIQUE-ID - TAXA-42011-DIEN-5-ALPHA-YL-ACETATE
TYPES - Compounds
COMMON-NAME - taxa-4(20),11-dien-5-α-yl acetate
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 330.509
MONOISOTOPIC-MW - 330.2558803356
SMILES - [H]C13(CCC(C)=C(CCC2(C)(CCC(OC(C)=O)C(=C)C([H])(C1)2))C(C)(C)3)
//
UNIQUE-ID - MALTOHEXAOSE
TYPES - Compounds
COMMON-NAME - maltohexaose
CHEMICAL-FORMULA - (C 36)
CHEMICAL-FORMULA - (H 62)
CHEMICAL-FORMULA - (O 31)
DBLINKS - (CAS "34620-77-4" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C01936" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 990.867
MONOISOTOPIC-MW - 990.3275052752999
SMILES - C1(OC(C(C(C1OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)CO)OC4(C(C(C(C(O4)CO)O)O)O))O)O))O)O))O)O)OC5(C(OC(C(C5O)O)OC6(C(OC(C(C6O)O)O)CO))CO))CO
//
UNIQUE-ID - CPD-1086
TYPES - Compounds
COMMON-NAME - 5-amino-6-(5'-phosphoribitylamino)uracil
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04454" NIL |butler| 3266007136 NIL NIL)
MOLECULAR-WEIGHT - 356.228
MONOISOTOPIC-MW - 356.0733146754
SMILES - [H]n1(c(NCC(O)C(O)C(O)COP(=O)(O)O)c(N)c(=O)n([H])c(=O)1)
SYNONYMS - 5-amino-6-(5'-phosphoribitylamino)uracil
SYNONYMS - 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate
//
UNIQUE-ID - CPD-8537
TYPES - Compounds
COMMON-NAME - tRNA pseudouridine
CHEMICAL-FORMULA - (C 37)
CHEMICAL-FORMULA - (H 47)
CHEMICAL-FORMULA - (N 13)
CHEMICAL-FORMULA - (O 32)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (P 5)
DBLINKS - (LIGAND-CPD "C02764" NIL |qwan| 3371234453 NIL NIL)
SMILES - c1(c2(ncn(c(ncn1)2)C3(C(C(C(O3)COP(OC4(C(C(OC4COP(OC5(C(OC(C5O)n6(c(nc(cc6)N)=O))COP(=O)(O)O[R2]))(=O)O)n7(c(nc(cc7)N)=O))O))(=O)O)OP(OCC8(C(C(C(O8)c9(c(nc(nc9)=O)=O))O)OP(O)(O)=O))(O)=O)O)))N
//
UNIQUE-ID - E-PHENYLITACONYL-COA
TYPES - Compounds
COMMON-NAME - E-phenylitaconyl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 955.716
MONOISOTOPIC-MW - 955.1625524887
SMILES - OP(OP(OCC1(C(OP(O)(=O)O)C(O)C(O1)n2(cnc3(c2ncnc(N)3))))(=O)O)(=O)OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)C(CC(=O)O)=Cc4(ccccc4))=O
SUPERATOMS - COA-GROUP
SYNONYMS - E-phenylitaconyl-CoA
SYNONYMS - E-benzylidene-succinyl-CoA
//
UNIQUE-ID - 3-HYDROXY-ANTHRANILATE
TYPES - Compounds
COMMON-NAME - 3-hydroxy-anthranilate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "548-93-6")
MOLECULAR-WEIGHT - 153.137
MONOISOTOPIC-MW - 153.0425930962
SMILES - c1(c(c(N)c(O)cc1)C(O)=O)
SYNONYMS - 3-hydroxyanthranilate
//
UNIQUE-ID - 2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP
TYPES - Compounds
COMMON-NAME - 2-hydroxy-3-keto-5-methylthio-1-phosphopentene
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 242.183
MONOISOTOPIC-MW - 242.0013952857
SMILES - OP(OC=C(O)C(CCSC)=O)(=O)O
SYNONYMS - 1-phosphoryloxyl-2-hydroxy-3-keto-5-methylthiopentene
//
UNIQUE-ID - HOMOGENTISATE
TYPES - Compounds
COMMON-NAME - homogentisate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 168.149
MONOISOTOPIC-MW - 168.0422587452
SMILES - c1(cc(c(cc1)O)CC(O)=O)O
SYNONYMS - 2,5-dihydroxyphenylacetate
//
UNIQUE-ID - CPD-67
TYPES - Compounds
COMMON-NAME - 2-phosphoglycolate
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00988" NIL |kaipa| 3311532634 NIL NIL)
MOLECULAR-WEIGHT - 156.032
MONOISOTOPIC-MW - 155.9823744031
SMILES - C(OP(O)(=O)O)C(O)=O
SYNONYMS - 2-P-glycolate
SYNONYMS - phosphoglycolate
SYNONYMS - Phosphoglycolic acid
//
UNIQUE-ID - CPD-8629
TYPES - Compounds
COMMON-NAME - m7G(5')pppm6Am
ATOM-CHARGES - (33 1)
CHEMICAL-FORMULA - (C 23)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (N 10)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C04833" NIL |qwan| 3371919870 NIL NIL)
MOLECULAR-WEIGHT - 815.5
MONOISOTOPIC-MW - 814.123799217
SMILES - c1(nc2(c(c(n1)NC)ncn2C3(C(C(C(O3)(COP(OP(OP(OCC4(OC(C(C4(O)[H])(O)[H])([H])n5(c6(nc(nc(c([n+](c5)C)6)=O)N)))[H])(O)=O)(O)=O)(=O)O)[H])(O)[H])(OC)[H])[H]))
SYNONYMS - mRNA containing an N6,2'-O-dimethyladenosine cap
//
UNIQUE-ID - OROTIDINE-5-PHOSPHATE
TYPES - Compounds
COMMON-NAME - orotidine-5'-phosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01103" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "2149-82-8")
MOLECULAR-WEIGHT - 368.193
MONOISOTOPIC-MW - 368.0256957808
SMILES - O=c1(cc(C(=O)O)n(c(n1[H])=O)C2(C(O)([H])C([H])(C([H])(COP(O)(O)=O)O2)O)[H])
SYSTEMATIC-NAME - Orotidylic acid
//
UNIQUE-ID - R-1-AMINOPROPAN-2-YL-PHOSPHATE
TYPES - Compounds
COMMON-NAME - (R)-1-amino-2-propanol O-2-phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 155.09
MONOISOTOPIC-MW - 155.03474432459998
SMILES - [H]C(C)(CN)OP(=O)(O)O
SYNONYMS - (R)-1-aminopropan-2-yl phosphate
//
UNIQUE-ID - CAFFEOYLSHIKIMATE
TYPES - Compounds
COMMON-NAME - caffeoylshikimate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 336.298
MONOISOTOPIC-MW - 336.0845174904
SMILES - O=C(O)C1(=CC(O)C(O)C(C1)OC(=O)C=CC2(=CC=C(O)C(O)=C2))
//
UNIQUE-ID - CPD-4607
TYPES - Compounds
COMMON-NAME - benzyladenine-7-N-glucoside
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 387.394
MONOISOTOPIC-MW - 387.15426881059994
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCc4(ccccc4)
//
UNIQUE-ID - 5-UREIDO-4-IMIDAZOLE_CARBOXYLATE
TYPES - Compounds
COMMON-NAME - 4-ureido-5-imidazole carboxylate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 170.127
MONOISOTOPIC-MW - 170.0439900797
SMILES - O=C(Nc1(ncn(c(C(=O)O)1)[H]))N
SYNONYMS - 4-ureido-5-imidazole carboxylate
//
UNIQUE-ID - CPD-7035
TYPES - Compounds
COMMON-NAME - 2-phenylethanol
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "6054" NIL |caspi| 3345929186 NIL NIL)
MOLECULAR-WEIGHT - 122.166
MONOISOTOPIC-MW - 122.0731649431
SMILES - c1(cc(ccc1)CCO)
SYNONYMS - benzeneethanol
SYNONYMS - phenethanol
//
UNIQUE-ID - CPD-548
TYPES - Compounds
COMMON-NAME - S-formylglutathione
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C01031" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 335.331
MONOISOTOPIC-MW - 335.078720606
SMILES - C(CCC(NC(C(=O)NCC(O)=O)CSC(=O)[H])=O)(N)C(O)=O
//
UNIQUE-ID - CPD-6956
TYPES - Compounds
COMMON-NAME - bis-noryangonin
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 230.22
MONOISOTOPIC-MW - 230.05790880939998
SMILES - c1(c(O)ccc(c1)C=CC2(OC(=O)C=C(O)C=2))
SYNONYMS - BNY
//
UNIQUE-ID - CPD-10461
TYPES - Compounds
COMMON-NAME - peptide N-(ADP-D-ribosyl)diphthamide
ATOM-CHARGES - (56 1)
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 11)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (R1 1)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (PUBCHEM "25245269" NIL |taltman| 3451921009 NIL NIL)
DBLINKS - (LIGAND-CPD "C04339" NIL |kothari| 3431179404 NIL NIL)
SMILES - N([R1])C(=O)C(NC(=O)[R2])CC5(N=C(CCC([N+](C)(C)C)C(=O)N)N(C4(C(O)C(O)C(COP(=O)(O)OP(=O)(O)OCC3(C(O)C(O)C(N1(C2(C(N=C1)=C(N)N=CN=2)))O3))O4))C=5)
SYNONYMS - EF-2 N-(ADP-D-ribosyl)diphthamide
SYNONYMS - Elongation factor 2 N-(ADP-D-ribosyl)diphthamide
//
UNIQUE-ID - D-ERYTHRO-IMIDAZOLE-GLYCEROL-P
TYPES - Compounds
COMMON-NAME - D-erythro-imidazole-glycerol-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04666" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 238.136
MONOISOTOPIC-MW - 238.0354726061
SMILES - c1(ncn(c1)[H])(C(C(O)COP(O)(O)=O)O)
SYNONYMS - D-erythro-1-(imidazol-4-yl)-glycerol-3-phosphate
SYNONYMS - D-erythro-imidazole-glycerol-P
SYNONYMS - erythro-imidazole-glycerol-P
SYNONYMS - erythro-imidazole-glycerol-phosphate
SYNONYMS - imidazole glycerol phosphate
SYNONYMS - IGP
//
UNIQUE-ID - CPD-6972
TYPES - Compounds
COMMON-NAME - 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 971.716
MONOISOTOPIC-MW - 971.1574671108
SMILES - c1(cccc(c1C(=O)O)C(CCC(=O)SCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC2(OC(C)(C(O)C2OP(O)(O)=O)n3(cnc4(c3ncnc4N))))=O)
//
UNIQUE-ID - N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12
TYPES - Compounds
COMMON-NAME - N4-{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-N-acetyl-β-D-glucosaminyl}asparagine
CHEMICAL-FORMULA - (C 54)
CHEMICAL-FORMULA - (H 90)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 38)
MOLECULAR-WEIGHT - 1431.322
MONOISOTOPIC-MW - 1430.5294525600002
SMILES - C(C(CC(NC7(OC(CO)C(OC6(OC(CO)C(OC5(OC(COC1(OC(CO)C(O)C(O)C1OC2(OC(CO)C(O)C(O)C(NC(C)=O)2)))C(O)C(OC4(OC(CO)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))4))C(O)5))C(O)C(NC(C)=O)6))C(O)C(NC(C)=O)7))=O)N)(O)=O
SYNONYMS - GnGn-glycopeptide
SYNONYMS - GnGn-GP
//
UNIQUE-ID - PAPS
TYPES - Compounds
COMMON-NAME - phosphoadenosine-5'-phosphosulfate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00053" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "482-67-7")
MOLECULAR-WEIGHT - 507.262
MONOISOTOPIC-MW - 506.9862293048
SMILES - O=S(O)(=O)OP(O)(OCC3(OC(n1(cnc2(c1ncnc2N)))([H])C(C(OP(O)(=O)O)3)O)([H]))=O
SYNONYMS - PAPS
SYNONYMS - phosphoadenosine phosphosulfate
SYNONYMS - 3'-phosphoadenosine-5'-phosphosulfate
SYNONYMS - 3'-phosphoadenylyl-sulfate
//
UNIQUE-ID - CPD-3483
TYPES - Compounds
COMMON-NAME - hydroxybupropion
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 255.744
MONOISOTOPIC-MW - 255.1026065372
SMILES - CC(NC(C)(C)CO)C(=O)c1(cccc(Cl)c1)
//
UNIQUE-ID - 2-DEHYDRO-3-DEOXY-D-GLUCONATE
TYPES - Compounds
COMMON-NAME - 2-dehydro-3-deoxy-D-gluconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00204" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "17510-99-5")
MOLECULAR-WEIGHT - 178.141
MONOISOTOPIC-MW - 178.0477380536
SMILES - C([H])([H])(C([H])(O)C([H])(O)CO)C(=O)C(=O)O
SYNONYMS - 2-keto-3-deoxy-D-gluconate
SYNONYMS - 3-deoxy-2-oxo-D-gluconate
SYNONYMS - 2-keto-3-deoxygluconate
//
UNIQUE-ID - CPD-465
TYPES - Compounds
COMMON-NAME - presqualene diphosphate
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 52)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 586.684
MONOISOTOPIC-MW - 586.3188270439
SMILES - CC(=CCCC(=CCCC(=CC1(C(CCC=C(CCC=C(C)C)C)(C1(COP(OP(O)(O)=O)(O)=O)[H])C)([H]))C)C)C
//
UNIQUE-ID - DIAMINONONANOATE
TYPES - Compounds
COMMON-NAME - 7,8-diaminopelargonate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C01037" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 188.269
MONOISOTOPIC-MW - 188.1524778966
SMILES - C(C)(C(CCCCCC(O)=O)N)N
SYNONYMS - 7,8-diaminononanoate
SYNONYMS - DAPA
//
UNIQUE-ID - CHORISMATE
TYPES - Compounds
COMMON-NAME - chorismate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "55508-12-8" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00251" NIL |kaipa| 3311532640 NIL NIL)
MOLECULAR-WEIGHT - 226.185
MONOISOTOPIC-MW - 226.04773805359997
SMILES - C=C(OC1(C=C(C=CC(O)1)C(=O)O))C(=O)O
SYNONYMS - chorismic acid
//
UNIQUE-ID - N2-ACETYL-ALPHA-AMIN
TYPES - Compounds
COMMON-NAME - N2-acetyl-α-aminoadipate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 203.194
MONOISOTOPIC-MW - 203.07937253300003
SMILES - CC(=O)NC(CCCC(=O)O)C(=O)O
//
UNIQUE-ID - HOMO-I-CIT
TYPES - Compounds
COMMON-NAME - homoisocitrate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 206.152
MONOISOTOPIC-MW - 206.0426526757
SMILES - O=C(O)CCC(C(=O)O)C(O)C(=O)O
SYNONYMS - (-)-1-hydroxy-1,2,4-butanetricarboxylate
SYNONYMS - homo-I-cit
SYNONYMS - 1-Hydroxy-1,2,4-butanetricarboxylate
SYNONYMS - 2-hydroxy-3-carboxyadipate
SYNONYMS - homo-iso-citrate
SYNONYMS - 1-(R)-hydroxy-2-(S)-1,2,4-butanetricarboxylic acid
SYNONYMS - 1-Hydroxybutane-1,2,4-tricarboxylate
SYNONYMS - (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate
//
UNIQUE-ID - CPD-3184
TYPES - Compounds
COMMON-NAME - cotinine methonium ion
ATOM-CHARGES - (14 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 191.252
MONOISOTOPIC-MW - 191.118438114
SMILES - [H]C1(CCC(=O)N(C)1)(c2(ccc[n+](C)c2))
SYNONYMS - N-methylcotininium ion
SYNONYMS - cotinine methonium ion
//
UNIQUE-ID - HYDROGEN-MOLECULE
TYPES - Compounds
COMMON-NAME - H2
CHEMICAL-FORMULA - (H 2)
DBLINKS - (LIGAND-CPD "C00282" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "1333-74-0" NIL |hopkinso| 3315143367 NIL NIL)
MOLECULAR-WEIGHT - 2.016
MONOISOTOPIC-MW - 2.0156500642
SMILES - [H][H]
SYNONYMS - hydrogen
SYNONYMS - hydrogen molecule
SYSTEMATIC-NAME - Hydrogen
//
UNIQUE-ID - CPD-7100
TYPES - Compounds
COMMON-NAME - 2-isopropyl-3-oxosuccinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 174.153
MONOISOTOPIC-MW - 174.0528234315
SMILES - C(=O)(C(=O)O)C(C(C)C)C(=O)O
SYNONYMS - (2S)-2-isopropyl-3-oxosuccinate
//
UNIQUE-ID - CPD-26
TYPES - Compounds
COMMON-NAME - hexulose 6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - OCC(C(C(C(O)COP(O)(=O)O)O)=O)O
SYNONYMS - H6P
SYNONYMS - D-arabino-3-hexulose 6-P
SYNONYMS - D-arabino-3-hexulose 6-phosphate
//
UNIQUE-ID - KDO-8P
TYPES - Compounds
COMMON-NAME - 3-deoxy-D-manno-octulosonate 8-P
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04478" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 318.174
MONOISOTOPIC-MW - 318.03519783459996
SMILES - O(CC(C(O)C(C(O)CC(=O)C(=O)O)O)O)P(=O)(O)O
SYNONYMS - 3-deoxy-D-manno-octulosonate 8-phosphate
SYNONYMS - 2-dehydro-3-deoxy-D-octonate 8-P
SYNONYMS - 2-dehydro-3-deoxy-D-octonate 8-phosphate
SYNONYMS - KDO-8P
//
UNIQUE-ID - 4-P-PANTOTHENATE
TYPES - Compounds
COMMON-NAME - D-4'-phosphopantothenate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03492" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 299.217
MONOISOTOPIC-MW - 299.07700306979996
SMILES - C(OP(O)(O)=O)C(C(C(=O)NCCC(=O)O)O)(C)C
SYNONYMS - 4'-phosphopantothenate
SYNONYMS - 4'-P-Pantothenate
SYNONYMS - (R)-4'-phosphopantothenate
//
UNIQUE-ID - L-EPINEPHRINE
TYPES - Compounds
COMMON-NAME - adrenaline
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 183.207
MONOISOTOPIC-MW - 183.0895432888
SMILES - c1(c(c(O)ccc(C(O)CNC)1)O)
SYNONYMS - epinephrine
SYNONYMS - L-epinephrine
//
UNIQUE-ID - ISOPENICILLIN-N
TYPES - Compounds
COMMON-NAME - isopenicillin N
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (7 1)
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "440723" NIL |hopkinso| 3317147654 NIL NIL)
MOLECULAR-WEIGHT - 359.396
MONOISOTOPIC-MW - 359.1151061123
SMILES - [H]C([N+])(CCCC(=O)NC2([H])(C(=O)N1(C([H])(SC(C)(C)C([H])(C(=O)[O-])1)2)))C(=O)O
//
UNIQUE-ID - CPD-3183
TYPES - Compounds
COMMON-NAME - nicotine isomethonium ion
ATOM-CHARGES - (13 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 177.269
MONOISOTOPIC-MW - 177.13917355610002
SMILES - [H]C1(CCCN(C)1)(c2(ccc[n+](C)c2))
SYNONYMS - N-methylnicotinium ion
//
UNIQUE-ID - 3OH-4P-OH-ALPHA-KETOBUTYRATE
TYPES - Compounds
COMMON-NAME - 2-oxo-3-hydroxy-4-phosphobutanoate
ATOM-CHARGES - (7 -1)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "440900" NIL |keseler| 3342798911 NIL NIL)
DBLINKS - (LIGAND-CPD "C06054" NIL |keseler| 3342798911 NIL NIL)
MOLECULAR-WEIGHT - 213.06
MONOISOTOPIC-MW - 213.9878537115
SMILES - C(COP(O)(=O)O)(C(C([O-])=O)=O)O
SYNONYMS - 3-hydroxy-4-phospho-hydroxy-α-ketobutyrate
//
UNIQUE-ID - CPD-4482
TYPES - Compounds
COMMON-NAME - 3-methyl-4-cis-hydroxy-2-butenal
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 100.117
MONOISOTOPIC-MW - 100.05242950099999
SMILES - O=CC=C(CO)C
//
UNIQUE-ID - STERCULATE
TYPES - Compounds
COMMON-NAME - sterculate
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 294.476
MONOISOTOPIC-MW - 294.2558803356
SMILES - CCCCCCCCC1(CC(CCCCCCCC(=O)O)=1)
SYNONYMS - sterculic acid
//
UNIQUE-ID - PHYTOL
TYPES - Compounds
COMMON-NAME - phytol
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 296.535
MONOISOTOPIC-MW - 296.3079159061
SMILES - C(CO)=C(CCCC(CCCC(CCCC(C)C)C)C)C
//
UNIQUE-ID - CPD-822
TYPES - Compounds
COMMON-NAME - N2-succinyl-L-glutamate 5-semialdehyde
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (PUBCHEM "440848" NIL |keseler| 3342800047 NIL NIL)
DBLINKS - (LIGAND-CPD "C05932" NIL |keseler| 3342800047 NIL NIL)
MOLECULAR-WEIGHT - 231.205
MONOISOTOPIC-MW - 231.07428715510002
SMILES - OC(CCC(NC(CCC=O)C(=O)O)=O)=O
SYNONYMS - N2-succinylglutamic-semialdehyde
SYNONYMS - N2-succinylglutamate semialdehyde
SYNONYMS - N2-succinylglutamic semialdehyde
//
UNIQUE-ID - 3-HYDROXYBENZOATE
TYPES - Compounds
COMMON-NAME - 3-hydroxybenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 138.123
MONOISOTOPIC-MW - 138.0316940589
SMILES - c1(cc(O)ccc1)C(O)=O
SYNONYMS - 3-hydroxybenzoic acid
SYNONYMS - m-hydroxybenzoate
//
UNIQUE-ID - DEAMIDO-NAD
TYPES - Compounds
COMMON-NAME - deamido-NAD
ATOM-CHARGES - (5 1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00857" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "6450-77-7")
MOLECULAR-WEIGHT - 665.423
MONOISOTOPIC-MW - 665.1009622494
SMILES - c5(c[n+](C1(C([H])(C(O)(C([H])(O1)COP(=O)(O)OP(O)(OCC4(C([H])(O)C(O)(C(n2(c3(c(nc2)c(ncn3)N)))([H])O4)[H])[H])=O)[H])O)[H])cc(C(O)=O)c5)
SYNONYMS - Deamino-NAD+
SYNONYMS - NaADN
SYNONYMS - deamido-NAD+
SYNONYMS - deamidonicotinamide adenine dinucleoetide
SYNONYMS - nicotinate adenine dinucleotide
SYNONYMS - NAAD
//
UNIQUE-ID - 3-CARBOXY-3-HYDROXY-ISOCAPROATE
TYPES - Compounds
COMMON-NAME - 2-isopropylmalate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C02504" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 176.169
MONOISOTOPIC-MW - 176.0684734957
SMILES - OC(CC(=O)O)(C(C)C)C(O)=O
SYNONYMS - 3-hydroxy-4-methyl-3-carboxypentanoate
SYNONYMS - 3-carboxy-3-hydroxy-4-methylpentanoate
SYNONYMS - 3-carboxy-3-hydroxy-isocaproate
SYNONYMS - α-isopropylmalate
SYNONYMS - (2S)-2-isopropylmalate
//
UNIQUE-ID - CPD-54
TYPES - Compounds
COMMON-NAME - 4-aminoimidazole
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 3)
MOLECULAR-WEIGHT - 83.093
MONOISOTOPIC-MW - 83.04834717610001
SMILES - n1(cc(N)n([H])c1)
//
UNIQUE-ID - 2-KETOGLUTARATE
TYPES - Compounds
COMMON-NAME - α-ketoglutarate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00026" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "328-50-7")
MOLECULAR-WEIGHT - 146.099
MONOISOTOPIC-MW - 146.0215233031
SMILES - C(CC(=O)C(O)=O)C(O)=O
SYNONYMS - ketoglutarate
SYNONYMS - α-ketoglutarate
SYNONYMS - 2-oxoglutaric acid
SYNONYMS - α-ketoglutaric acid
SYNONYMS - α-oxoglutarate
SYNONYMS - 2-oxoglutarate
SYNONYMS - 2-ketoglutaric acid
SYNONYMS - 2-ketoglutarate
SYNONYMS - 2-oxopentanedionic acid
SYNONYMS - 2-oxopentanedionate
//
UNIQUE-ID - PSEUDOURIDINE-5-P
TYPES - Compounds
COMMON-NAME - pseudouridine 5'-phosphate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "1157-60-4")
MOLECULAR-WEIGHT - 324.183
MONOISOTOPIC-MW - 324.0358665366
SMILES - [H]n1(cc(c(=O)n([H])c(=O)1)C2(OC(COP(=O)(O)O)C(O)C(O)2))
//
UNIQUE-ID - CPD-356
TYPES - Compounds
COMMON-NAME - D-arabinono-1,4-lactone
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CHEBI "16292" NIL |taltman| 3452363598 NIL NIL)
DBLINKS - (PUBCHEM "17723" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C00652" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1
MOLECULAR-WEIGHT - 148.115
MONOISOTOPIC-MW - 148.0371733673
SMILES - O=C1(OC(CO)C(O)C(O)1)
//
UNIQUE-ID - 5-HYDROXY-FERULOYL-COA
TYPES - Compounds
COMMON-NAME - 5-hydroxy-feruloyl-CoA
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 959.705
MONOISOTOPIC-MW - 959.1574671108
SMILES - Oc1(c(cc(cc1O)C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(COP(O)(OP(=O)(O)OCC4(OC([H])(n3(c2(c(c(N)ncn2)nc3)))C([H])(C4(OP(O)(=O)O)[H])O)[H])=O)C)OC)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - QUINATE
TYPES - Compounds
COMMON-NAME - quinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00296" NIL |kaipa| 3311532626 NIL NIL)
DBLINKS - (CAS "77-95-2")
MOLECULAR-WEIGHT - 192.168
MONOISOTOPIC-MW - 192.0633881178
SMILES - [H]C1([H])(C(O)(C(C(C(C(C(=O)O)1O)([H])[H])(O)[H])(O)[H])[H])
SYNONYMS - L-quinate
SYNONYMS - quinic acid
//
UNIQUE-ID - 5-METHYLTHIOADENOSINE
TYPES - Compounds
COMMON-NAME - 5'-methylthioadenosine
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00170" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "2457-80-9")
MOLECULAR-WEIGHT - 297.331
MONOISOTOPIC-MW - 297.08956006380004
SMILES - OC1(C(C(OC1n2(cnc3(c2ncnc3N)))CSC)O)
SYNONYMS - methylthioadenosine
SYNONYMS - S-methyl-5'-thioadenosine
SYNONYMS - 5'-S-methyl-5'-thioadenosine
SYNONYMS - MTA
SYNONYMS - S-methyl-adenosine
//
UNIQUE-ID - CPD-459
TYPES - Compounds
COMMON-NAME - trans-β-D-Glucosyl-2-hydroxycinnamate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 326.302
MONOISOTOPIC-MW - 326.1001675546
SMILES - c1(ccc(c(c1)C=CC(O)=O)OC2(C(C(C(C(O2)CO)O)O)O))
SYNONYMS - β-D-Glucosyl-2-coumarate
//
UNIQUE-ID - AN-ALPHA-L-FUCOSIDE
TYPES - Compounds
COMMON-NAME - α-L-fucoside
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C02475" NIL |sreddy| 3298758293 NIL NIL)
SMILES - CC1(OC(O[R])C(O)C(O)C(O)1)
//
UNIQUE-ID - CPD-3628
TYPES - Compounds
COMMON-NAME - pseudobaptigenin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 282.252
MONOISOTOPIC-MW - 282.0528234315
SMILES - O4(c1(c(ccc(O)c1)C(=O)C(c3(cc2(c(OCO2)cc3)))=C4))
//
UNIQUE-ID - CPD-60
TYPES - Compounds
COMMON-NAME - 4-imidazolone
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 82.062
MONOISOTOPIC-MW - 82.0167126967
SMILES - n1(cc(n([H])c=1)=O)
//
UNIQUE-ID - ADENOSYLCOBINAMIDE-GDP
TYPES - Compounds
COMMON-NAME - adenosylcobinamide-GDP
ATOM-CHARGES - (119 1)
ATOM-CHARGES - (106 1)
ATOM-CHARGES - (105 1)
ATOM-CHARGES - (104 1)
ATOM-CHARGES - (39 -1)
ATOM-CHARGES - (38 -1)
CHEMICAL-FORMULA - (C 68)
CHEMICAL-FORMULA - (H 95)
CHEMICAL-FORMULA - (N 21)
CHEMICAL-FORMULA - (O 21)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (COBALT 1)
DBLINKS - (PUBCHEM "5280949" NIL |keseler| 3342456579 NIL NIL)
DBLINKS - (LIGAND-CPD "C06510" NIL |keseler| 3342456579 NIL NIL)
MOLECULAR-WEIGHT - 1663.504
MONOISOTOPIC-MW - 1664.597512507
SMILES - [H]n%14(c(N)nc1(c(ncn1C%13([H])(OC([H])(COP(=O)([O-])OP(=O)([O-])OC([H])(C)CNC(=O)CCC7(C)(C6(=C(C)C%10(C(CCC(N)=O)C(C)(C)C9(=CC%11(C(CCC(N)=O)C(C)(CC(N)=O)C%12(=C(C)C2(C(CCC(N)=O)C(C)(CC(N)=O)C8(C)([N+]=2[Co+](CC3(OC(C(O)C(O)3)n5(cnc4(c(N)ncnc45))))(N6C([H])(C(CC(N)=O)7)8)([N+]9=%10)[N+]=%11%12)))))))))C(O)C([H])(O)%13))c(=O)%14))
SYNONYMS - Adenosine-GDP-cobinamide
//
UNIQUE-ID - EPOXYOCTA-CPD
TYPES - Compounds
COMMON-NAME - (9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 292.417
MONOISOTOPIC-MW - 292.20384476510003
SMILES - C(C=CC(=O)C=CCCC)=CCCCCCCCC(=O)O
SYNONYMS - 13(s)-EOD
//
UNIQUE-ID - SUCCINYL-OH-CYCLOHEXADIENE-COOH
TYPES - Compounds
COMMON-NAME - 2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C05817" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 240.212
MONOISOTOPIC-MW - 240.0633881178
SMILES - O=C(O)CCC(=O)C1(=CC=CC(O)C(C(=O)O)1)
SYNONYMS - (1S,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate
//
UNIQUE-ID - CPD-7993
TYPES - Compounds
COMMON-NAME - N-methylaminobutanal
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "20653072" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C10974" NIL |kr| 3410284650 NIL NIL)
INCHI - InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1
MOLECULAR-WEIGHT - 102.156
MONOISOTOPIC-MW - 101.0840639804
SMILES - [N+](C)CCCC=O
//
UNIQUE-ID - HYPOTAURINE
TYPES - Compounds
COMMON-NAME - hypotaurine
ATOM-CHARGES - (6 1)
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "25244088" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C00519" NIL |kaipa| 3311532638 NIL NIL)
DBLINKS - (CAS "300-84-5")
INCHI - InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h6H,1-3H2/p+1
MOLECULAR-WEIGHT - 109.143
MONOISOTOPIC-MW - 108.01192413199999
SMILES - S(=O)(CC[N+])=O
SYSTEMATIC-NAME - Ethanesulfinic acid, 2-amino-
//
UNIQUE-ID - CPD-2743
TYPES - Compounds
COMMON-NAME - nicotine-1'-N-oxide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 178.233
MONOISOTOPIC-MW - 178.1106130819
SMILES - [H]C1(CCCN(C)(=O)1)(c2(cccnc2))
SYNONYMS - nicotine N'-oxide
//
UNIQUE-ID - HYDRPHENYLAC-CPD
TYPES - Compounds
COMMON-NAME - (4-hydroxyphenyl)acetaldehyde
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "60-11-7" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C03765" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 136.15
MONOISOTOPIC-MW - 136.052429501
SMILES - O=C(Cc1(ccc(O)cc1))[H]
//
UNIQUE-ID - GLYCOLALDEHYDE
TYPES - Compounds
COMMON-NAME - glycolaldehyde
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00266" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "141-46-8")
MOLECULAR-WEIGHT - 60.052
MONOISOTOPIC-MW - 60.0211293726
SMILES - O=CCO
SYNONYMS - 2-OH-acetaldehyde
SYNONYMS - glycolaldehyde
SYNONYMS - hydroxyacetaldehyde
SYNONYMS - 2-hydroxyethanal
//
UNIQUE-ID - CPD-6123
TYPES - Compounds
COMMON-NAME - 1-(3-aminopropyl)-pyrrolinium
ATOM-CHARGES - (9 1)
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 127.209
MONOISOTOPIC-MW - 127.1235234919
SMILES - C(N)CC[N+]1(=CCCC1)
//
UNIQUE-ID - CPD-85
TYPES - Compounds
COMMON-NAME - 1,2-dihydroxy-3-keto-5-methylthiopentene
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
COMMENT - At physiological pH, this molecule, 1,2-dihydroxy-3-keto-5-methylthiopentene, is a monoanion,
/1,2-dihydroxy-3-keto-5-methylthiopentene anion. 1,2-dihydroxy-3-keto-5-methylthiopentene anion, an aci-reductone, is believed to be an unstable
/intermediate in the methionine salvage pathway in
/Klebsiella pneumoniae. Although this compound is not synonymous with the pentane,
/1,2-dihydroxy-3-keto-5-methylthiopentane, the database should keep this name as a synonym
/since a previous database version of the methionine salvage pathway and the abstract in
/|CITS: [7852397]| referred to this intermediate as the pentane. Reference to this intermediate as a
/pentane in the abstract of |CITS: [7852397]| was most likely a typo |CITS: [pochapsky02]|, which
/was then promulgated into the pathway of the database. The pathway has been corrected since then.
MOLECULAR-WEIGHT - 162.203
MONOISOTOPIC-MW - 162.03506487730002
SMILES - C(CSC)C(C(=CO)O)=O
SYNONYMS - 1,2-dihydroxy-3-keto-5-methylthiopentene anion
SYNONYMS - 1,2-dihydroxy-3-keto-5-methylthiopentane
//
UNIQUE-ID - 1235-TETRAHYDROXYBENZENE
TYPES - Compounds
COMMON-NAME - 1,2,3,5-tetrahydroxybenzene
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "c03743" NIL |kawakami| 3278883196 NIL NIL)
DBLINKS - (CAS "634-94-6")
MOLECULAR-WEIGHT - 142.111
MONOISOTOPIC-MW - 142.026608681
SMILES - OC1(=CC(O)=C(C(=C1)O)O)
//
UNIQUE-ID - P-AMINO-BENZOATE
TYPES - Compounds
COMMON-NAME - p-aminobenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "150-13-0" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00568" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 137.138
MONOISOTOPIC-MW - 137.0476784741
SMILES - c1(ccc(cc1)N)C(=O)O
SYNONYMS - para-aminobenzoic acid
SYNONYMS - p-aminobenzoic acid
SYNONYMS - para-aminobenzoate
SYNONYMS - 4-aminobenzoate
SYNONYMS - 4-aminobenzoic acid
//
UNIQUE-ID - INDOLE_ACETALDEHYDE
TYPES - Compounds
COMMON-NAME - indole acetaldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "2591-98-2")
MOLECULAR-WEIGHT - 159.187
MONOISOTOPIC-MW - 159.0684139162
SMILES - c2(c1(c(cn(c1ccc2)[H])CC=O))
SYNONYMS - indole-3-acetaldehyde
SYNONYMS - 2-(indol-3-yl)acetaldehyde
SYSTEMATIC-NAME - 1H-indole-3-acetaldehyde
//
UNIQUE-ID - TROPINONE
TYPES - Compounds
COMMON-NAME - tropinone
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "118012")
DBLINKS - (CAS "532-24-1")
MOLECULAR-WEIGHT - 139.197
MONOISOTOPIC-MW - 139.0997140446
SMILES - CN2(C1(CC(=O)CC(CC1)2))
//
UNIQUE-ID - TRIMETHYLAMINE
TYPES - Compounds
COMMON-NAME - trimethylamine
CHARGE - 1
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (LIGAND-CPD "C00565" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "75-50-3")
MOLECULAR-WEIGHT - 59.111
MONOISOTOPIC-MW - 59.073499294099996
SMILES - N(C)(C)C
SYNONYMS - (CH3)3NH
SYNONYMS - (CH3)3NH+
SYSTEMATIC-NAME - N,N-dimethylmethanamine
//
UNIQUE-ID - CPD-8001
TYPES - Compounds
COMMON-NAME - calystegine A3
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 159.185
MONOISOTOPIC-MW - 159.0895432888
SMILES - N1(C2(C(C(CC1CC2)O)O)O)
//
UNIQUE-ID - ISOBUTANOL
TYPES - Compounds
COMMON-NAME - isobutanol
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 74.122
MONOISOTOPIC-MW - 74.0731649431
SMILES - CC(C)CO
SYNONYMS - butanol
//
UNIQUE-ID - CPD-4602
TYPES - Compounds
COMMON-NAME - isopentenyladenine-7-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 365.388
MONOISOTOPIC-MW - 365.1699188748
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(C)C
//
UNIQUE-ID - 9--OR-1016-DIHYDROXYPALMITATE
TYPES - Compounds
COMMON-NAME - 10,16-dihydroxypalmitate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 288.426
MONOISOTOPIC-MW - 288.2300595156
SMILES - C(O)CCCCCC(O)CCCCCCCCC(=O)O
//
UNIQUE-ID - CPD-1102
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-β-1-D-glucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 337.329
MONOISOTOPIC-MW - 337.1161519698
SMILES - [H]n3(cc(CC(=O)OC1(OC(CO)C(O)C(O)C(O)1))c2(ccccc23))
SYNONYMS - 1-O-indol-3-ylacetyl-β-D-glucose
//
UNIQUE-ID - N4-N-ACETYL-BETA-D-GLUCOSAMINYL-X
TYPES - Compounds
COMMON-NAME - N4-{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-[β-D-xylosyl-(1,2)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-N-acetyl-β-D-glucosaminyl}asparagine
CHEMICAL-FORMULA - (C 59)
CHEMICAL-FORMULA - (H 98)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 42)
MOLECULAR-WEIGHT - 1563.438
MONOISOTOPIC-MW - 1562.5717113052
SMILES - C(C(CC(NC8(OC(CO)C(OC7(OC(CO)C(OC6(OC(COC1(OC(CO)C(O)C(O)C1OC2(OC(CO)C(O)C(O)C(NC(C)=O)2)))C(O)C(OC4(OC(CO)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))4))C(OC5(OCC(C(C5O)O)O))6))C(O)C(NC(C)=O)7))C(O)C(NC(C)=O)8))=O)N)(O)=O
SYNONYMS - GnGnX-glycopeptide
SYNONYMS - GnGnX-GP
//
UNIQUE-ID - 3-INDOLEGLYOXAL
TYPES - Compounds
COMMON-NAME - indole-3-glyoxal
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 173.171
MONOISOTOPIC-MW - 173.0476784741
SMILES - [H]n2(cc(C(=O)C=O)c1(ccccc12))
SYNONYMS - 3-indoleglyoxal
//
UNIQUE-ID - NN-DIMETHYLANILINE
TYPES - Compounds
COMMON-NAME - N,N-dimethylaniline
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (NCI "7195")
DBLINKS - (CAS "121-69-7")
MOLECULAR-WEIGHT - 121.182
MONOISOTOPIC-MW - 121.0891493583
SMILES - N(C1(C=CC=CC=1))(C)C
//
UNIQUE-ID - N-ACETYL-L-2-AMINO-6-OXO-PIMELATE
TYPES - Compounds
COMMON-NAME - L-2-acetamido-6-oxoheptanedioate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 231.205
MONOISOTOPIC-MW - 231.07428715510002
SMILES - CC(=O)NC(CCCC(=O)C(=O)O)C(=O)O
SYNONYMS - N-acetyl-L-2-amino-6-oxo-pimelate
SYNONYMS - N-acetyl-2-amino-6-ketopimelate
//
UNIQUE-ID - DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR
TYPES - Compounds
COMMON-NAME - 2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 353.228
MONOISOTOPIC-MW - 353.07364902639995
SMILES - C2(COP(=O)(O)O)(C(O)C(O)C(Nc1(c(N)c(=O)n(c(n1)N)[H]))O2)
SYNONYMS - 2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine
SYNONYMS - DARP
//
UNIQUE-ID - CPD-564
TYPES - Compounds
COMMON-NAME - S-ribosyl-L-homocysteine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "37558-16-0" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C03539" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 267.296
MONOISOTOPIC-MW - 267.07765797350004
SMILES - NC(CCSCC1(OC(O)C(O)C(O)1))C(=O)O
SYNONYMS - S-Ribosylhomocysteine
SYNONYMS - Ribose-5-S-homocysteine
SYNONYMS - S-Ribosyl-L-homocysteine
SYNONYMS - S-D-ribosyl-L-homocysteine
SYNONYMS - ribose-5-S-homocysteine
SYNONYMS - S-ribosylhomocysteine
SYNONYMS - S-(5-deoxy-D-ribos-5-yl)-L-homocysteine
//
UNIQUE-ID - 2-KETO-3-DEOXY-6-P-GLUCONATE
TYPES - Compounds
COMMON-NAME - 2-keto-3-deoxy-6-phospho-gluconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04442" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "27244-54-8")
MOLECULAR-WEIGHT - 258.121
MONOISOTOPIC-MW - 258.014068462
SMILES - O(P(=O)(O)O)CC(O)([H])C(O)([H])C([H])([H])C(=O)C(O)=O
SYNONYMS - 2-dehydro-3-deoxy-D-gluconate-6-phosphate
SYNONYMS - 2-dehydro-3-deoxy-6-phospho-D-gluconate
SYNONYMS - 6-phospho-2-dehydro-3-deoxy-D-gluconate
SYNONYMS - 2-keto-3-deoxy-6-phosphogluconate
SYNONYMS - 2-keto-3-deoxy-6-P-gluconate
SYNONYMS - 6-p-2-k-3-deo-gluconate
SYNONYMS - 6-phospho-2-keto-3-deoxygluconate
SYNONYMS - 6-phospho-2-dehydro-3-deoxygluconate
SYNONYMS - 2-keto-3-deoxygluconate-6-P
//
UNIQUE-ID - NOREPINEPHRINE
TYPES - Compounds
COMMON-NAME - noradrenaline
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 169.18
MONOISOTOPIC-MW - 169.0738932246
SMILES - C(C(O)c1(ccc(O)c(c1)O))N
SYNONYMS - norepinephrine
//
UNIQUE-ID - N-TETRADECANOYLGLYCYL-PEPTIDE
TYPES - Compounds
COMMON-NAME - N-tetradecanoylglycyl-peptide
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (R 1)
SMILES - CCCCCCCCCCCCCC(=O)C(N)C(=O)NC([R])C(=O)O
//
UNIQUE-ID - GLYCYL-PEPTIDE
TYPES - Compounds
COMMON-NAME - glycyl-peptide
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C02038" NIL |qwan| 3371848932 NIL NIL)
SMILES - N(C(C(O)=O)[R])C(CN)=O
//
UNIQUE-ID - DELTA3-ISOPENTENYL-PP
TYPES - Compounds
COMMON-NAME - Δ3-isopentenyl-PP
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00129" NIL |keseler| 3341251572 NIL NIL)
MOLECULAR-WEIGHT - 246.093
MONOISOTOPIC-MW - 246.0058257599
SMILES - OP(O)(=O)OP(O)(OCCC(C)=C)=O
SYNONYMS - isopentenyl-pp
SYNONYMS - isopentenyl diphosphate
SYNONYMS - IPP
SYNONYMS - δ(3)-isopentenyl-PP
SYNONYMS - isopentenyl pyrophosphate
//
UNIQUE-ID - CONIFERYL-ALCOHOL
TYPES - Compounds
COMMON-NAME - coniferyl alcohol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "458-35-5")
MOLECULAR-WEIGHT - 180.203
MONOISOTOPIC-MW - 180.07864425149998
SMILES - c1(cc(c(cc(C=CCO)1)OC)O)
SYNONYMS - coniferyl alcohol
SYNONYMS - 4-hydroxy-3-methoxycinnamyl alcohol
SYNONYMS - 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ol
SYNONYMS - 4-(3-hydroxy-1-propenyl)-2-methoxyphenol
SYNONYMS - γ-hydroxyisoeugenol
SYNONYMS - coniferol
//
UNIQUE-ID - ENT-KAUR-16-EN-19-AL
TYPES - Compounds
COMMON-NAME - ent-kaur-16-en-19-al
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 286.456
MONOISOTOPIC-MW - 286.2296655851
SMILES - [H]C12(CCC34(CC(=C)C(CCC([H])(C(C)(CCCC(C)(C=O)1)2)3)C4))
//
UNIQUE-ID - CPD-7965
TYPES - Compounds
COMMON-NAME - gentiodelphin
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 53)
CHEMICAL-FORMULA - (O 28)
MOLECULAR-WEIGHT - 1113.963
MONOISOTOPIC-MW - 1113.2723361201
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(C(C(C(C(O3)CO)O)O)O))c4(cc(c(c(c4)O)O)OC5(OC(C(C(C5O)O)O)COC(C=Cc6(cc(c(cc6)O)O))=O))))OC7(OC(C(C(C7O)O)O)COC(C=Cc8(cc(c(cc8)O)O))=O))O)
SYNONYMS - delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-caffeoylglucoside
//
UNIQUE-ID - CPD-8625
TYPES - Compounds
COMMON-NAME - peptidylproline (ω = 0)
DBLINKS - (LIGAND-CPD "C03633" NIL |qwan| 3371918075 NIL NIL)
//
UNIQUE-ID - CPD-4209
TYPES - Compounds
COMMON-NAME - isopentenyladenine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 5)
CITATIONS - 11479373
DBLINKS - (CAS 2365-40-4 NIL |christ| 3315862018 NIL NIL)
DBLINKS - (NCI |106958| NIL |christ| 3315862018 NIL NIL)
MOLECULAR-WEIGHT - 202.238
MONOISOTOPIC-MW - 202.1092704112
SMILES - c1(c2(c(ncn1)ncn2))NCC=C(C)C
SYNONYMS - N6-Δ2-isopentenyladenine
SYNONYMS - iP
//
UNIQUE-ID - CPD-7151
TYPES - Compounds
COMMON-NAME - pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside
CHEMICAL-FORMULA - (C 36)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (O 17)
MOLECULAR-WEIGHT - 741.678
MONOISOTOPIC-MW - 741.2030747634001
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(C(C(C(C(O3)CO)O)O)O))c4(ccc(cc4)O)))OC5(OC(C(C(C5O)O)O)COC(C=Cc6(ccc(cc6)O))=O))O)
//
UNIQUE-ID - INDOLE-3-ACETYL-LEU
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-leu
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 288.346
MONOISOTOPIC-MW - 288.14739251870003
SMILES - c2(cc1(c(c(CC(=O)NC(CC(C)C)C(=O)O)cn([H])1)cc2))
SYNONYMS - indole-3-acetyl-leucine
//
UNIQUE-ID - PORPHOBILINOGEN
TYPES - Compounds
COMMON-NAME - porphobilinogen
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00931" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "487-90-1")
MOLECULAR-WEIGHT - 226.232
MONOISOTOPIC-MW - 225.0875319161
SMILES - c1(c(c(nc1)CN)CC(=O)O)CCC(=O)O
//
UNIQUE-ID - S-24-DINITROPHENYLGLUTATHIONE
TYPES - Compounds
COMMON-NAME - 2,4-dinitrophenyl-S-glutathione
ATOM-CHARGES - (32 1)
ATOM-CHARGES - (31 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C11175" NIL |sreddy| 3295718671 NIL NIL)
MOLECULAR-WEIGHT - 475.429
MONOISOTOPIC-MW - 475.10091261109994
SMILES - NC(CCC(=O)NC(CSc1(ccc(cc1[N+](=O)O)[N+](=O)O))C(=O)NCC(=O)O)C(=O)O
SYNONYMS - DNP-SG
SYNONYMS - S-(2,4-dinitrophenyl)glutathione
//
UNIQUE-ID - CPD-641
TYPES - Compounds
COMMON-NAME - mevalonate-5-PP
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "4872-34-8")
MOLECULAR-WEIGHT - 308.118
MONOISOTOPIC-MW - 308.00621969040003
SMILES - C(C(C)(O)CCOP(OP(O)(O)=O)(O)=O)C(O)=O
SYNONYMS - mevalonate-diphosphate
SYNONYMS - (R)-5-Diphosphomevalonate
//
UNIQUE-ID - SINAPATE
TYPES - Compounds
COMMON-NAME - sinapate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (NCI "59261")
DBLINKS - (CAS "530-59-6")
MOLECULAR-WEIGHT - 224.213
MONOISOTOPIC-MW - 224.0684734957
SMILES - O(C1(C=C(C=C(OC)C(O)=1)C=CC(O)=O))C
//
UNIQUE-ID - O-SUCCINYLBENZOATE
TYPES - Compounds
COMMON-NAME - O-succinylbenzoate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C02730" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 222.197
MONOISOTOPIC-MW - 222.05282343149997
SMILES - O=C(O)CCC(=O)c1(ccccc(C(=O)O)1)
SYNONYMS - 2-succinylbenzoate
SYNONYMS - succinylbenzoate
//
UNIQUE-ID - 2-DEHYDROPANTOYL-LACTONE
TYPES - Compounds
COMMON-NAME - 2-oxopantoyl lactone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 128.127
MONOISOTOPIC-MW - 128.0473441231
SMILES - C1(C(C(C(O1)=O)=O)(C)C)
SYNONYMS - 2-dehydropantolactone
SYNONYMS - 2-dehydropantoyl lactone
//
UNIQUE-ID - HOMO-CIT
TYPES - Compounds
COMMON-NAME - homocitrate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (CAS "3562-74-1")
MOLECULAR-WEIGHT - 206.152
MONOISOTOPIC-MW - 206.0426526757
SMILES - O=C(O)CCC(O)(CC(=O)O)C(=O)O
SYNONYMS - homocit
SYNONYMS - 2-Hydroxybutane-1,2,4-tricarboxylate
SYNONYMS - Homocitric acid
SYNONYMS - 3-Hydroxy-3-carboxyadipic acid
//
UNIQUE-ID - ISO-PROPANOL
TYPES - Compounds
COMMON-NAME - iso-propanol
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "67-63-0")
MOLECULAR-WEIGHT - 60.096
MONOISOTOPIC-MW - 60.057514878899994
SMILES - CC(O)C
SYNONYMS - Propan-2-ol
SYNONYMS - iso-propylalcohol
SYNONYMS - 2-hydroxypropane
SYNONYMS - 2-propanol
//
UNIQUE-ID - CPD-8690
TYPES - Compounds
COMMON-NAME - etheroleate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 294.433
MONOISOTOPIC-MW - 294.2194948293
SMILES - C(CCC=COC=CC=CCCCCCCCC(O)=O)C
SYNONYMS - etheroleic acid
SYNONYMS - (9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid
//
UNIQUE-ID - DIHYDROXY-ACETONE-PHOSPHATE
TYPES - Compounds
COMMON-NAME - dihydroxy-acetone-phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00111" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "57-04-5")
MOLECULAR-WEIGHT - 170.058
MONOISOTOPIC-MW - 169.9980244673
SMILES - OP(OCC(=O)CO)(O)=O
SYNONYMS - DHAP
SYNONYMS - glycerone-phosphate
SYNONYMS - dihydroxyacetone 3-phosphate
SYNONYMS - dihydroxyacetone-P
SYNONYMS - di-OH-acetone-P
SYNONYMS - dihydroxyacetone-phosphate
//
UNIQUE-ID - LOGANIN
TYPES - Compounds
COMMON-NAME - loganin
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 10)
DBLINKS - (NCI "606403")
DBLINKS - (CAS "18524-94-2")
MOLECULAR-WEIGHT - 390.386
MONOISOTOPIC-MW - 390.15259705560004
SMILES - [H]C13(CC(O)C(C)C([H])(C(OC=C(C(=O)OC)1)OC2(OC(CO)C(O)C(O)C(O)2))3)
//
UNIQUE-ID - CPD-4611
TYPES - Compounds
COMMON-NAME - kinetin-9-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 377.356
MONOISOTOPIC-MW - 377.1335333685
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCc4(ccco4)
//
UNIQUE-ID - 10-DEACETYLBACCATIN-III
TYPES - Compounds
COMMON-NAME - 10-deacetylbaccatin III
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 10)
DBLINKS - (PUBCHEM "154272" NIL |hopkinso| 3324402843 NIL NIL)
MOLECULAR-WEIGHT - 544.597
MONOISOTOPIC-MW - 544.2308473766
SMILES - [H]C34(CC(O)C2(C)(C(=O)C(O)C5(=C(C)C(O)CC(O)(C(OC(=O)c1(ccccc1))C([H])2C(CO3)(OC(C)=O)4)C(C)(C)5)))
//
UNIQUE-ID - CPD-862
TYPES - Compounds
COMMON-NAME - D-camphor
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
COMMENT - Camphor is a white, crystalline solid ketone with a characteristic pungent odor and taste.
/The natural variety, Japan camphor, is obtained by steam distillation of the wood of the camphor tree
/(cinnamomum camphora). Camphor is also synthesized from α-pinene, which is obtained from oil of
/turpentine.
DBLINKS - (LIGAND-CPD "c00808" NIL |kawakami| 3278356531 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0407" NIL |kawakami| 3278356270 NIL NIL)
DBLINKS - (CAS "464-49-3")
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - CC12(C(=O)CC(CC1)C(C)2C)
SYNONYMS - 2-camphanone
SYNONYMS - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SYNONYMS - 2-camphonone
SYNONYMS - camphor oil
SYNONYMS - bornan-2-one
SYNONYMS - 1,7,7-trimethylnorcamphor
SYNONYMS - 2-bornanone
SYNONYMS - (+)-camphor
//
UNIQUE-ID - CPD-3361
TYPES - Compounds
COMMON-NAME - 2'-O-methylisoliquiritigenin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 270.284
MONOISOTOPIC-MW - 270.0892089378
SMILES - c2(cc(O)ccc(C=CC(c1(ccc(cc1OC)O))=O)2)
SYNONYMS - 4,4'-dihydroxy-2'-methoxy chalcone
//
UNIQUE-ID - CAFFEOYLQUINATE
TYPES - Compounds
COMMON-NAME - caffeoylquinate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 9)
MOLECULAR-WEIGHT - 354.313
MONOISOTOPIC-MW - 354.0950821767
SMILES - O=C(C=Cc1(ccc(O)c(O)c1))OC2(CC(O)(CC(O)C(O)2)C(=O)O)
SYNONYMS - chlorogenate
SYNONYMS - chlorogenic acid
//
UNIQUE-ID - 5-HYDROXY-FERULIC-ACID
TYPES - Compounds
COMMON-NAME - 5-hydroxy-ferulic-acid
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 210.186
MONOISOTOPIC-MW - 210.05282343149997
SMILES - C(=CC(O)=O)c1(cc(c(c(c1)OC)O)O)
SYNONYMS - 5-hydroxy ferulate
//
UNIQUE-ID - 57222428-ERGOSTATETRAENOL
TYPES - Compounds
COMMON-NAME - 5,7,22,24(28)-ergostatetraenol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 394.639
MONOISOTOPIC-MW - 394.32356597029997
SMILES - C=C(C=CC(C)C3(CCC2(C4(=CC=C1(CC(O)CCC(C)1C(CCC(C)23)4)))))C(C)C
SYNONYMS - ergosta-5,7,22,24(24(1))-tetraen-3-β-ol
//
UNIQUE-ID - S-N-METHYLCOCLAURINE
TYPES - Compounds
COMMON-NAME - S-N-methylcoclaurine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C05176" NIL |sreddy| 3294770266 NIL NIL)
DBLINKS - (CAS "3423-07-2")
MOLECULAR-WEIGHT - 299.369
MONOISOTOPIC-MW - 299.1521435456
SMILES - COc2(c(cc1(C(N(CCc1c2)C)(Cc3(ccc(cc3)O))[H]))O)
SYNONYMS - (S)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl)methyl ]-6-methoxy-2-methyl -7-isoquinolinol
//
UNIQUE-ID - O-UREIDOHOMOSERINE
TYPES - Compounds
COMMON-NAME - O-ureidohomoserine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 177.16
MONOISOTOPIC-MW - 177.0749558571
SMILES - O(NC(N)=O)CCC(C(=O)O)N
//
UNIQUE-ID - CPD-6644
TYPES - Compounds
COMMON-NAME - wighteone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 338.359
MONOISOTOPIC-MW - 338.1154236883
SMILES - c1(ccc(O)cc1)C2(C(c3(c(OC=2)cc(O)c(c3O)CC=C(C)C))=O)
SYNONYMS - 6-isopentenylgenistein
SYNONYMS - 6-prenyl-5,7,4'-trihydroxyisoflavone
//
UNIQUE-ID - INDOLE-3-GLYOXYLATE
TYPES - Compounds
COMMON-NAME - indole-3-glyoxylate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 189.17
MONOISOTOPIC-MW - 189.0425930962
SMILES - [H]n2(cc(C(=O)C(=O)O)c1(ccccc12))
//
UNIQUE-ID - CPD-2961
TYPES - Compounds
COMMON-NAME - 6-phospho-D-gluconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5459869" NIL |caspi| 3370791760 NIL NIL)
DBLINKS - (LIGAND-CPD "C00345" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 276.136
MONOISOTOPIC-MW - 276.0246331483
SMILES - C(C(C(C(C(C(O)=O)O)O)O)O)OP(O)(O)=O
SYNONYMS - 6-p-gluconate
SYNONYMS - 6-phospho-gluconate
SYNONYMS - 6-phosphogluconic acid
//
UNIQUE-ID - CPD-1281
TYPES - Compounds
COMMON-NAME - coenzyme B
ATOM-CHARGES - (11 -1)
ATOM-CHARGES - (10 -1)
ATOM-CHARGES - (8 -1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
COMMENT - Coenzyme B is one of the many unusual cofactors present in methanogens and required for methane formation.
/Like |FRAME: Factor-420|, |FRAME: CPD-1281| acts an an electron carrier in the metabolism of methanogens.
/All catabolic processes in methanogenesis lead to the formation of a mixed disulfide bond between coenzyme M
/and coenzyme B that functions as an electron acceptor of certain anaerobic respiratory chains |CITS: [12102556]| .
/
DBLINKS - (PUBCHEM "25245608" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C04628" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1
MOLECULAR-WEIGHT - 340.307
MONOISOTOPIC-MW - 343.0854592661
SMILES - C(NC(CCCCCCS)=O)(C(=O)[O-])C(C)OP([O-])(=O)[O-]
SYNONYMS - N-(7-mercaptoheptanoyl)-3-O-phosphono-L-threonine
SYNONYMS - N-(7-mercaptoheptanoyl)threonine 3-O-phosphate
SYNONYMS - CoB
SYNONYMS - H-S-CoB
SYNONYMS - 7-mercaptoheptanoyl threonine phosphate
SYNONYMS - HS-HTP
SYNONYMS - N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate
SYNONYMS - N-(7-mercaptoheptanoyl)-3-phospho-L-threonine
SYNONYMS - N-(7-sulfanylheptanoyl)-L-threonine 3-O-phosphate
SYNONYMS - N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine
SYNONYMS - N-(7-sulfanylheptanoyl)-3-phospho-L-threonine
SYNONYMS - N-(7-mercaptoheptanoyl)threonine O3-phosphate
//
UNIQUE-ID - INDOLE-3-GLYCOLATE
TYPES - Compounds
COMMON-NAME - indole-3-glycolate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 191.186
MONOISOTOPIC-MW - 191.0582431604
SMILES - [H]n2(cc(c1(ccccc12))C(O)C(=O)O)
//
UNIQUE-ID - N-HYDROXYL-TRYPTAMINE
TYPES - Compounds
COMMON-NAME - N-hydroxyl-tryptamine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 176.218
MONOISOTOPIC-MW - 176.0949630177
SMILES - N(O)CCc1(cn(c2(c1cccc2))[H])
//
UNIQUE-ID - AMINO-ACETONE
TYPES - Compounds
COMMON-NAME - aminoacetone
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C01888" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "298-08-8")
MOLECULAR-WEIGHT - 73.094
MONOISOTOPIC-MW - 73.052763852
SMILES - O=C(CN)C
//
UNIQUE-ID - S-RETICULINE
TYPES - Compounds
COMMON-NAME - (S)-reticuline
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 329.395
MONOISOTOPIC-MW - 329.16270823189996
SMILES - COc3(c(cc(CC1(N(CCc2(c1cc(c(OC)c2)O))C)[H])cc3)O)
SYNONYMS - 1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
//
UNIQUE-ID - CPD-6082
TYPES - Compounds
COMMON-NAME - 3-aminopropionaldehyde
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 73.094
MONOISOTOPIC-MW - 73.052763852
SMILES - C(N)CC=O
SYNONYMS - 3-APA
//
UNIQUE-ID - AMMONIA
TYPES - Compounds
COMMON-NAME - ammonia
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (CAS "7664-41-7")
MOLECULAR-WEIGHT - 17.03
MONOISOTOPIC-MW - 17.0265491015
SMILES - [H]N([H])[H]
SYNONYMS - NH3
//
UNIQUE-ID - SALICYLOYL-COA
TYPES - Compounds
COMMON-NAME - salicyloyl-CoA
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 887.641
MONOISOTOPIC-MW - 887.1363377382
SMILES - n1(cnc2(c1ncnc(N)2))(C4(C(O)C(C(COP(OP(O)(=O)OCC(C)(C)C(O)C(NCCC(=O)NCCSC(c3(ccccc3O))=O)=O)(=O)O)O4)OP(O)(=O)O))
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CPD-7279
TYPES - Compounds
COMMON-NAME - 2-cis,4-trans-xanthoxin
//
UNIQUE-ID - N-SUCCINYL-2-AMINO-6-KETOPIMELATE
TYPES - Compounds
COMMON-NAME - N-succinyl-2-amino-6-ketopimelate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (PUBCHEM "440349" NIL |keseler| 3342295105 NIL NIL)
DBLINKS - (LIGAND-CPD "C04462" NIL |keseler| 3342295105 NIL NIL)
MOLECULAR-WEIGHT - 289.241
MONOISOTOPIC-MW - 289.0797664635
SMILES - O=C(C(CCCC(C(O)=O)NC(CCC(O)=O)=O)=O)O
SYNONYMS - N-Succinyl-2-L-amino-6-oxoheptanedioate
SYNONYMS - N-succinyl-L-2-amino-6-oxoheptanedioate
SYNONYMS - succinyl-ε-keto-α-aminopimelate
//
UNIQUE-ID - 4-AMINO-4-DEOXYCHORISMATE
TYPES - Compounds
COMMON-NAME - 4-amino-4-deoxychorismate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C11355" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "97279-79-3")
MOLECULAR-WEIGHT - 225.201
MONOISOTOPIC-MW - 225.0637224688
SMILES - C=C(OC1(C=C(C=CC(N)1)C(=O)O))C(=O)O
//
UNIQUE-ID - XANTHOSINE-5-PHOSPHATE
TYPES - Compounds
COMMON-NAME - xanthosine-5-phosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "523-98-8" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00655" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 364.208
MONOISOTOPIC-MW - 364.04201454699995
SMILES - [H]n2(c(=O)c1(ncn(c1n([H])c(=O)2)C3([H])(OC([H])(COP(=O)(O)O)C([H])(O)C([H])(O)3)))
SYNONYMS - (9-D-ribosylxanthine)-5'-phosphate
SYNONYMS - XMP
SYNONYMS - xanthosine-5'-phosphate
SYNONYMS - xanthosine-5-P
SYNONYMS - xanthosine-5'-P
SYNONYMS - 9-(5-phospho-β-D-ribosyl)xanthine
//
UNIQUE-ID - CPD-864
TYPES - Compounds
COMMON-NAME - 2,5-diketocamphane
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 166.219
MONOISOTOPIC-MW - 166.09937969359999
SMILES - C1(CC2(C(C)(C)C1CC2=O)(C))(=O)
SYNONYMS - 2,5-dioxocamphane
//
UNIQUE-ID - D-4-HYDROXY-2-KETO-GLUTARATE
TYPES - Compounds
COMMON-NAME - D-4-hydroxy-2-keto-glutarate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "1187-99-1")
MOLECULAR-WEIGHT - 162.099
MONOISOTOPIC-MW - 162.0164379252
SMILES - O=C(CC(C(O)=O)O)C(O)=O
SYNONYMS - 4-hydroxy-2-oxoglutarate
SYNONYMS - D-4-hydroxy-2-ketoglutarate
SYNONYMS - 2-k-4-OH-glutarate
SYNONYMS - 2-keto-4-hydroxyglutarate
SYNONYMS - 2-Oxo-4-hydroxyglutarate
SYNONYMS - 4-hydroxy-2-ketoglutarate
SYSTEMATIC-NAME - (+/-)-2-hydroxy-4-oxopentanedioic acid
//
UNIQUE-ID - CPD-2751
TYPES - Compounds
COMMON-NAME - 5'-hydroxycotinine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 192.217
MONOISOTOPIC-MW - 192.0898776398
SMILES - CN2(C(=O)CCC(O)(c1(cccnc1))2)
SYNONYMS - allohydroxycotinine
//
UNIQUE-ID - CPD-8603
TYPES - Compounds
COMMON-NAME - α-N-acetyl-D-glucosaminyl-(1->4)-β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosylproteoglycan
DBLINKS - (LIGAND-CPD "C15656" NIL |qwan| 3371485580 NIL NIL)
//
UNIQUE-ID - N2ACETYL-ALPHA-NP
TYPES - Compounds
COMMON-NAME - N2acetyl-α-aminoadipyl-δ-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 283.174
MONOISOTOPIC-MW - 283.0457029414
SMILES - CC(=O)NC(CCCC(=O)OP(=O)(O)O)C(=O)O
//
UNIQUE-ID - 4-PRENYLPHLORISOBUTYROPHENONE
TYPES - Compounds
COMMON-NAME - 4-prenylphlorisobutyrophenone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 264.321
MONOISOTOPIC-MW - 264.1361591304
SMILES - c1(c(cc(c(c1O)CC=C(C)C)O)O)C(C(C)C)=O
SYNONYMS - compound co-X
SYNONYMS - PPIBP
//
UNIQUE-ID - LIPOAMIDE
TYPES - Compounds
COMMON-NAME - lipoamide
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (LIGAND-CPD "C00248" NIL |kaipa| 3311532638 NIL NIL)
DBLINKS - (CAS "940-69-2")
MOLECULAR-WEIGHT - 205.333
MONOISOTOPIC-MW - 205.0595054888
SMILES - [H]C1(CCCCC(N)=O)(CCSS1)
SYNONYMS - 5-(1,2-dithiolan-3-yl)-pentanamide
SYNONYMS - DL-lipoamide
//
UNIQUE-ID - 3-SULFINYL-PYRUVATE
TYPES - Compounds
COMMON-NAME - 3-sulfinyl-pyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 152.122
MONOISOTOPIC-MW - 151.9779439289
SMILES - S(O)(CC(=O)C(=O)O)=O
SYNONYMS - 3-sulphinyl-pyruvate
SYNONYMS - β-sulfinylpyruvate
//
UNIQUE-ID - CPD-412
TYPES - Compounds
COMMON-NAME - 4-coumaroylshikimate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 320.298
MONOISOTOPIC-MW - 320.0896028683
SMILES - O=C(O)C1(=CC(O)C(O)C(C1)OC(=O)C=CC2(C=CC(O)=CC=2))
SYNONYMS - trans-5-O-(4-Coumaroyl)shikimate
SYNONYMS - trans-(p-coumaroyl)-shikimate
//
UNIQUE-ID - L-CANALINE
TYPES - Compounds
COMMON-NAME - L-canaline
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "496-93-5")
MOLECULAR-WEIGHT - 134.135
MONOISOTOPIC-MW - 134.0691421977
SMILES - NOCCC(N)C(=O)O
SYNONYMS - L-a-amino-g-(aminooxy)-n-butyric acid
SYNONYMS - L-2-amino-4-(aminooxy)butyric acid
SYNONYMS - L-2-amino-4-(aminooxy)butyrate
//
UNIQUE-ID - PHYTOALEXIN-CMPD
TYPES - Compounds
COMMON-NAME - psoralen
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (NCI "404562")
MOLECULAR-WEIGHT - 186.167
MONOISOTOPIC-MW - 186.0316940589
SMILES - O=C3(C=CC2(C=C1(C(OC=C1)=CC=2O3)))
SYNONYMS - phytoalexin
SYNONYMS - 7H-Furo[3,2-g][1]benzopyran-7-one
SYNONYMS - 6-hydroxy-5-benzofuranacrylic acid γ-lactone
SYNONYMS - ficusin
SYNONYMS - furocoumarin
//
UNIQUE-ID - CPD-7028
TYPES - Compounds
COMMON-NAME - pinostrobin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 270.284
MONOISOTOPIC-MW - 270.0892089378
SMILES - c1(c(cc(c2(c1OC(CC2=O)c3(ccccc3)))O)OC)
SYNONYMS - (S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4-benzopyrone
//
UNIQUE-ID - CPD-3343
TYPES - Compounds
COMMON-NAME - isoformononetin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 268.268
MONOISOTOPIC-MW - 268.0735588736
SMILES - Oc3(ccc(C2(C(=O)c1(ccc(OC)cc1OC=2)))cc3)
//
UNIQUE-ID - CPD-4205
TYPES - Compounds
COMMON-NAME - isopentenyladenosine-5'-monophosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CITATIONS - 11479373
COMMENT - iPMP is one of the critical components of cytokinins biosynthesis.
MOLECULAR-WEIGHT - 415.342
MONOISOTOPIC-MW - 415.1256845969
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)C)2)))OC(COP(=O)(O)O)3)
SYNONYMS - iPMP
SYNONYMS - isopentenyladenosine riboside-5'-monophosphate
SYNONYMS - iPRMP
//
UNIQUE-ID - CPD-6991
TYPES - Compounds
COMMON-NAME - (2S)-pinocembrin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 256.257
MONOISOTOPIC-MW - 256.0735588736
SMILES - c1(c(cc(c2(c1OC(CC2=O)c3(ccccc3)))O)O)
//
UNIQUE-ID - DIVINYLCHLOROPHYLLIDE-A
TYPES - Compounds
COMMON-NAME - divinylchlorophyllide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 612.967
MONOISOTOPIC-MW - 610.2066619943
SMILES - Cc2(c3(C=c9(c(C=C)c(C)c8(C=c5(c(C=C)c(C)c4(=Cc6(c(C)c(CCC(O)=O)c7(=C1(c(c(C(C(C(OC)=O)1[H])=O)2)n3[Mg](n45)(n67)n89)))))))))
//
UNIQUE-ID - CPD-7139
TYPES - Compounds
COMMON-NAME - delphinidin-3,5-diglucoside
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (O 17)
MOLECULAR-WEIGHT - 627.532
MONOISOTOPIC-MW - 627.1561245708
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(cc(c(c(c4)O)O)O)))OC5(C(C(C(C(O5)CO)O)O)O))O)
//
UNIQUE-ID - CPD-389
TYPES - Compounds
COMMON-NAME - oxalurate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "456" NIL |caspi| 3366660117 NIL NIL)
DBLINKS - (LIGAND-CPD "C00802" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "585-05-7")
MOLECULAR-WEIGHT - 132.076
MONOISOTOPIC-MW - 132.0171066272
SMILES - O=C(NC(=O)N)C(O)=O
SYNONYMS - oxaluric acid
SYNONYMS - monooxalylurea
SYNONYMS - oxalureate
SYNONYMS - ureido(oxo)acetic acid
//
UNIQUE-ID - BISOHMYR-GLC
TYPES - Compounds
COMMON-NAME - lipid A disaccharide
CHEMICAL-FORMULA - (C 68)
CHEMICAL-FORMULA - (H 129)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04932" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 1325.742
MONOISOTOPIC-MW - 1324.8876311033
SMILES - CCCCCCCCCCCC(CC(NC1(C(C(C(OC1OP(O)(=O)O)COC2(OC(CO)C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C(NC(=O)CC(O)CCCCCCCCCCC)2))O)OC(CC(CCCCCCCCCCC)O)=O))=O)O
SYNONYMS - 2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(β-D-1,6)-2,3-bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-β-phosphate
SYNONYMS - 2,3-bis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxymyristoyl)-β-D-glucosaminyl 1-phosphate
SYNONYMS - 2'-3'-diacyl-GlcN(β-1'-6)2,3-diacyl-GlcN-1-P
SYNONYMS - 2,3,2',3'-tetrakis(3-hydroxymyristoyl)-D-glucosaminyl-1,6-β-D-glucosamine 1-phosphate
SYNONYMS - 2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-β-D-2,3-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl 1-phosphate
SYNONYMS - [2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl]-(1 => 6)-[2-N,3-O-bis(3-hydroxytetradecanoyl)-β-D-glucosaminyl phosphate]
//
UNIQUE-ID - 1-AMINO-PROPAN-2-ONE-3-PHOSPHATE
TYPES - Compounds
COMMON-NAME - 1-amino-propan-2-one-3-phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 169.074
MONOISOTOPIC-MW - 169.0140088825
SMILES - C(=O)(COP(=O)(O)O)CN
//
UNIQUE-ID - CPD-863
TYPES - Compounds
COMMON-NAME - 5-exo-hydroxycamphor
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "c03448" NIL |kawakami| 3278356594 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0408" NIL |kawakami| 3278356446 NIL NIL)
DBLINKS - (CAS "1607-84-7")
MOLECULAR-WEIGHT - 168.235
MONOISOTOPIC-MW - 168.1150297578
SMILES - CC2(C1(C)(C(=O)CC(C(O)C1)2))C
SYNONYMS - (+)-exo-5-hydroxycamphor
SYNONYMS - (+)-5-exo-hydroxycamphor
//
UNIQUE-ID - PREPHENATE
TYPES - Compounds
COMMON-NAME - prephenate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00254" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "126-49-8")
MOLECULAR-WEIGHT - 226.185
MONOISOTOPIC-MW - 226.04773805359997
SMILES - C1(=CC(C(=O)O)(CC(C(=O)O)=O)C=CC1([H])O)
SYSTEMATIC-NAME - Prephenic acid
//
UNIQUE-ID - NH4OH
TYPES - Compounds
COMMON-NAME - NH(4)OH
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 34.038
MONOISOTOPIC-MW - 34.0292887557
SMILES - [N+]([H])([H])([H])O
SYNONYMS - ammonium hydroxide
//
UNIQUE-ID - CPD-4610
TYPES - Compounds
COMMON-NAME - kinetin-7-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 377.356
MONOISOTOPIC-MW - 377.1335333685
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCc4(ccco4)
//
UNIQUE-ID - L-GALACTOSE
TYPES - Compounds
COMMON-NAME - L-galactose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - C1(OC(C(C(C1O)O)O)O)CO
//
UNIQUE-ID - CREPENYNATE
TYPES - Compounds
COMMON-NAME - crepenynate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 278.434
MONOISOTOPIC-MW - 278.2245802072
SMILES - CCCCCC#CCC=CCCCCCCCC(=O)O
SYNONYMS - (9Z)-octadec-9-en-12-ynoate
SYNONYMS - (Z)-9-octadecen-12-ynoic acid
SYNONYMS - crepenynic acid
//
UNIQUE-ID - BETAINE
TYPES - Compounds
COMMON-NAME - glycine betaine
ATOM-CHARGES - (7 -1)
ATOM-CHARGES - (5 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00719" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "107-43-7")
MOLECULAR-WEIGHT - 117.147
MONOISOTOPIC-MW - 118.0868036346
SMILES - C[N+](C)(CC([O-])=O)C
SYNONYMS - oxyneurine
SYNONYMS - lycine
SYNONYMS - acidin-pepsin
SYNONYMS - betaine
SYNONYMS - trimethylammonioacetate
SYNONYMS - N,N,N-trimethylglycine
//
UNIQUE-ID - CPD-7003
TYPES - Compounds
COMMON-NAME - tetrahydrogeranylgeranyl-PP
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 454.479
MONOISOTOPIC-MW - 454.2249266587
SMILES - CC(=CCCC(CCCC(CCCC(=CCOP(O)(=O)OP(O)(=O)O)C)C)C)C
SYNONYMS - tetrahydroGGPP
SYNONYMS - tetrahydrogeranylgeranyl pyrophosphate
SYNONYMS - tetrahydrogeranylgeranyl diphosphate
//
UNIQUE-ID - 2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI
TYPES - Compounds
COMMON-NAME - 2-amino-3-(3-oxoprop-2-enyl)-but-2-enedioate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 185.136
MONOISOTOPIC-MW - 185.0324223404
SMILES - [H]C(=O)C=CC(C(=O)O)=C(N)C(=O)O
//
UNIQUE-ID - INDOLE_PYRUVATE
TYPES - Compounds
COMMON-NAME - indole-3-pyruvate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "35656-49-6")
MOLECULAR-WEIGHT - 203.197
MONOISOTOPIC-MW - 203.0582431604
SMILES - C(C(=O)Cc2(c1(ccccc1n(c2)[H])))(O)=O
SYNONYMS - indole-pyr
SYNONYMS - indolepyruvic acid
SYNONYMS - (indol-3-yl)pyruvate
SYNONYMS - indolepyruvate
SYNONYMS - 3-(indol-3-yl)pyruvate
//
UNIQUE-ID - ENT-KAUR-16-EN-19-OL
TYPES - Compounds
COMMON-NAME - ent-kaur-16-en-19-ol
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 288.472
MONOISOTOPIC-MW - 288.2453156493
SMILES - C=C3(CC24(CCC1(C(C)(CO)CCCC(C)1C(CCC(C2)3)4)))
//
UNIQUE-ID - CPD-3187
TYPES - Compounds
COMMON-NAME - 2'-hydroxynicotine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 178.233
MONOISOTOPIC-MW - 178.1106130819
SMILES - CN2(CCCC(O)(c1(cccnc1))2)
//
UNIQUE-ID - AMINO-OXOBUT
TYPES - Compounds
COMMON-NAME - 2-amino-3-oxobutanoate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C03508" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 117.104
MONOISOTOPIC-MW - 117.0425930962
SMILES - C(C(O)=O)(C(C)=O)N
SYNONYMS - 2-amino-acetoacetate
SYNONYMS - 2-amino-3-ketobutyrate
SYNONYMS - 2-amino-3-oxobutyrate
SYNONYMS - α-amino-β-ketobutyrate
SYNONYMS - L-2-amino-3-oxobutanoate
//
UNIQUE-ID - ANTHRANILATE
TYPES - Compounds
COMMON-NAME - anthranilate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00108" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "118-92-3")
MOLECULAR-WEIGHT - 137.138
MONOISOTOPIC-MW - 137.0476784741
SMILES - c1(c(N)c(C(=O)O)ccc1)
SYNONYMS - anthranilic acid
SYNONYMS - 2-aminobenzoic acid
SYNONYMS - vitamin L1
SYNONYMS - o-aminobenzoic acid
SYNONYMS - 2-aminobenzoate
//
UNIQUE-ID - OROTATE
TYPES - Compounds
COMMON-NAME - orotate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00295" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "65-86-1")
MOLECULAR-WEIGHT - 156.098
MONOISOTOPIC-MW - 156.0171066272
SMILES - OC(=O)c1(cc(=O)n([H])c(n([H])1)=O)
SYNONYMS - orotic acid
SYSTEMATIC-NAME - Orotic acid
//
UNIQUE-ID - 24DINH2-PENTANOATE
TYPES - Compounds
COMMON-NAME - 2,4-diaminopentanoate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "24317-81-5")
DBLINKS - (CAS "126253-36-9")
MOLECULAR-WEIGHT - 132.162
MONOISOTOPIC-MW - 132.0898776398
SMILES - CC(CC(C(O)=O)N)N
SYNONYMS - 2,4-di-NH2-pentanoate
SYNONYMS - 2,4-diaminopentanoate
SYNONYMS - (2R,4S)-2, 4-diaminopentanoate
//
UNIQUE-ID - L-KYNURENINE
TYPES - Compounds
COMMON-NAME - kynurenine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "343-65-7")
MOLECULAR-WEIGHT - 208.216
MONOISOTOPIC-MW - 208.0847922619
SMILES - Nc1(ccccc(C(=O)CC(N)C(=O)O)1)
SYNONYMS - L-kynurenine
//
UNIQUE-ID - DIHYDROXY-BUTANONE-P
TYPES - Compounds
COMMON-NAME - 3,4-dihydroxy-2-butanone-4-P
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 184.085
MONOISOTOPIC-MW - 184.01367453150002
SMILES - CC(C(O)COP(=O)(O)O)=O
SYNONYMS - 3,4-dihydroxy-2-butanone-4-phosphate
SYNONYMS - tetrolose phosphate
//
UNIQUE-ID - CPD-10454
TYPES - Compounds
COMMON-NAME - peptide diphthamide
ATOM-CHARGES - (14 1)
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (R1 1)
DBLINKS - (PUBCHEM "25245981" NIL |taltman| 3451921009 NIL NIL)
DBLINKS - (LIGAND-CPD "C02872" NIL |kothari| 3431178543 NIL NIL)
DBLINKS - (CHEBI "16692" NIL |kothari| 3431178543 NIL NIL)
SMILES - N([R1])C(=O)C(NC(=O)[R2])CC1(N=C(CCC([N+](C)(C)C)C(=O)N)NC=1)
SYNONYMS - 2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine
SYNONYMS - 2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl
SYNONYMS - {3-[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-YL]-1-carbomyl-propyl}-trimethyl-ammonium
//
UNIQUE-ID - N-SUCCINYLLL-2-6-DIAMINOPIMELATE
TYPES - Compounds
COMMON-NAME - N-succinyl-L,L-2,6-diaminopimelate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C04421" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "26605-36-7")
MOLECULAR-WEIGHT - 290.272
MONOISOTOPIC-MW - 290.1114009429
SMILES - O=C(C(CCCC(C(O)=O)NC(CCC(O)=O)=O)N)O
SYNONYMS - N-succinyl-L-2,6-diaminoheptanedioate
SYNONYMS - N-succinyl-LL-2,6-diaminoheptanedioate
SYNONYMS - L,L-SDAP
//
UNIQUE-ID - SUCC-S-ALD
TYPES - Compounds
COMMON-NAME - succinate semialdehyde
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "692-29-5" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00232" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 102.09
MONOISOTOPIC-MW - 102.0316940589
SMILES - [H]C(CCC(=O)O)=O
SYNONYMS - succinyl semialdehyde
SYNONYMS - succ-S-ald
SYNONYMS - succinic semialdehyde
//
UNIQUE-ID - N2-SUCCINYLORNITHINE
TYPES - Compounds
COMMON-NAME - N2-succinyl-L-ornithine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "80102-04-1" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C03415" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 232.236
MONOISOTOPIC-MW - 232.10592163450002
SMILES - C(CCC(C(O)=O)NC(=O)CCC(O)=O)N
SYNONYMS - N2-succinylornithine
//
UNIQUE-ID - CPD-7150
TYPES - Compounds
COMMON-NAME - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside
CHEMICAL-FORMULA - (C 36)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (O 18)
MOLECULAR-WEIGHT - 757.677
MONOISOTOPIC-MW - 757.1979893855
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(C(C(C(C(O3)CO)O)O)O))c4(ccc(cc4)O)))OC5(OC(C(C(C5O)O)O)COC(C=Cc6(cc(c(cc6)O)O))=O))O)
//
UNIQUE-ID - 2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE
TYPES - Compounds
COMMON-NAME - 3-isopropylmalate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C04411" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 176.169
MONOISOTOPIC-MW - 176.0684734957
SMILES - OC(C(C(C)C)C(C(O)=O)O)=O
SYNONYMS - 2-D-threo-hydroxy-3-carboxy-isocaproate
SYNONYMS - 3-carboxy-2-hydroxy-4-methylpentanoate
SYNONYMS - β-isopropylmalate
//
UNIQUE-ID - 3-OH-BENZALDEHYDE
TYPES - Compounds
COMMON-NAME - 3-hydroxybenzaldehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "100-83-4")
MOLECULAR-WEIGHT - 122.123
MONOISOTOPIC-MW - 122.03677943679999
SMILES - c1(c(cc(cc1)O)C=O)
//
UNIQUE-ID - CPD-299
TYPES - Compounds
COMMON-NAME - 2-amino-4-oxopentanoate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "4439-83-2")
MOLECULAR-WEIGHT - 131.131
MONOISOTOPIC-MW - 131.0582431604
SMILES - CC(=O)CC(N)C(=O)O
//
UNIQUE-ID - N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY
TYPES - Compounds
COMMON-NAME - N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (7 1)
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 363.428
MONOISOTOPIC-MW - 363.1464062407
SMILES - [H]C(S)C([H])(NC(=O)CCCC([H])([N+])C(=O)O)C(=O)NC([H])(C(=O)[O-])C(C)C
SYNONYMS - ACV
SYNONYMS - L-δ-(α-aminoadipoyl)-L-cysteinyl-D-valine
SYNONYMS - δ(L-2-aminoadipyl)-L-cysteinyl-D-valine
SYNONYMS - N-[L-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine
//
UNIQUE-ID - 2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE
TYPES - Compounds
COMMON-NAME - 2-C-methyl-D-erythritol-2,4-cyclodiphosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C11453" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 278.092
MONOISOTOPIC-MW - 277.9956550041
SMILES - CC1(CO)(OP(=O)(O)OP(=O)(O)OCC(O)1)
SYNONYMS - ME-2,4cPP
//
UNIQUE-ID - 2-3-DIHYDRODIPICOLINATE
TYPES - Compounds
COMMON-NAME - L-2,3-dihydrodipicolinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C03340" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 169.137
MONOISOTOPIC-MW - 169.0375077183
SMILES - O=C(O)C1(C=CCC(N=1)C(=O)O)
SYNONYMS - 2,3-dihydrodipicolinate
SYNONYMS - dihydrodipicolinate
SYNONYMS - 2,3-di-H-dipicolinate
//
UNIQUE-ID - CPD-8579
TYPES - Compounds
COMMON-NAME - histone N6-methyl-L-lysine
DBLINKS - (LIGAND-CPD "C03702" NIL |qwan| 3377536863 NIL NIL)
//
UNIQUE-ID - CPD-4207
TYPES - Compounds
COMMON-NAME - isopentenyl adenosine
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 4)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 335.362
MONOISOTOPIC-MW - 335.15935418849995
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)C)2)))OC(CO)3)
SYNONYMS - iPA
//
UNIQUE-ID - CPD-6262
TYPES - Compounds
COMMON-NAME - [Cys-Gly]-S-conjugate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (R 1)
CHEMICAL-FORMULA - (S 1)
SMILES - NC(CS[R])C(=O)NCC(=O)O
//
UNIQUE-ID - 4-MALEYL-ACETOACETATE
TYPES - Compounds
COMMON-NAME - 4-maleyl-acetoacetate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 200.148
MONOISOTOPIC-MW - 200.0320879894
SMILES - C(CC(CC(=O)O)=O)(C=CC(=O)O)=O
//
UNIQUE-ID - 3-HYDROXY-N-METHYL-S-COCLAURINE
TYPES - Compounds
COMMON-NAME - 3'-hydroxy-N-methyl-(S)-coclaurine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 315.368
MONOISOTOPIC-MW - 315.1470581677
SMILES - COc2(c(cc1(C(N(CCc1c2)C)(Cc3(cc(c(cc3)O)O))[H]))O)
SYNONYMS - (S)-3-hydroxy-N-methylcoclaurine
SYNONYMS - 4-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinol-1-yl)methyl]benzene-1,2-diol
//
UNIQUE-ID - ALPHA-D-MANNOSYL-13-R1-BETA-D-MANNOSY
TYPES - Compounds
COMMON-NAME - α-D-mannosyl-1,3-(R1)-β-D-mannosyl-R2
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (R 1)
SMILES - OCC2(OC(OC1(C(O)C(CO)OC(O[R])C(O)1))C(O)C(O)C(O)2)
//
UNIQUE-ID - CPD-313
TYPES - Compounds
COMMON-NAME - 1,3-diaminopropane
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (CAS "109-76-2")
MOLECULAR-WEIGHT - 74.125
MONOISOTOPIC-MW - 74.0843983314
SMILES - NCCCN
SYNONYMS - Trimethylenediamine
SYNONYMS - 1,3-Propanediamine
SYNONYMS - Propane-1,3-diamine
SYNONYMS - 1,3-DAP
//
UNIQUE-ID - AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE
TYPES - Compounds
COMMON-NAME - 5-amino-6-ribitylamino-2,4(1H,3H)-pyrimidinedione
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C04732" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 276.249
MONOISOTOPIC-MW - 276.106984267
SMILES - [H]n1(c(NCC(O)C(O)C(O)CO)c(N)c(=O)n([H])c(=O)1)
SYNONYMS - 4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine
SYNONYMS - 4-(1-D-ribitylamino)-5-aminouracil
SYNONYMS - compound 6
//
UNIQUE-ID - 2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE
TYPES - Compounds
COMMON-NAME - (2S)-2-amino-3-oxo-4-phosphonooxybutanoate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "441260" NIL |hopkinso| 3317071019 NIL NIL)
MOLECULAR-WEIGHT - 213.083
MONOISOTOPIC-MW - 213.0038381267
SMILES - P(=O)(O)(O)OCC(=O)C(N)C(=O)O
SYNONYMS - 2-amino-3-oxo-4-phosphonooxybutyrate
SYNONYMS - L-2-amino-3-oxo-4-phosphonooxybutyrate
//
UNIQUE-ID - 1-CHLORO-24-DINITROBENZENE
TYPES - Compounds
COMMON-NAME - 1-chloro-2,4-dinitrobenzene
ATOM-CHARGES - (1 1)
ATOM-CHARGES - (2 -1)
ATOM-CHARGES - (10 1)
ATOM-CHARGES - (13 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (CL 1)
DBLINKS - (NCI "6292" NIL |caspi| 3305664998 NIL NIL)
MOLECULAR-WEIGHT - 202.554
MONOISOTOPIC-MW - 203.9937843693
SMILES - [N+](C1(C(=CC=C([N+]([O-])=O)C=1)Cl))(=O)[O-]
SYNONYMS - CDNB
//
UNIQUE-ID - OH-PYR
TYPES - Compounds
COMMON-NAME - hydroxypyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00168" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "1113-60-6")
MOLECULAR-WEIGHT - 104.062
MONOISOTOPIC-MW - 104.0109586168
SMILES - C(=O)(C(O)=O)CO
SYNONYMS - OH-pyruvate
SYNONYMS - OH-pyr
SYNONYMS - 3-hydroxypyruvate
//
UNIQUE-ID - HX
TYPES - Compounds
COMMON-NAME - HX
DBLINKS - (LIGAND-CPD "C01318" NIL |qwan| 3371844185 NIL NIL)
//
UNIQUE-ID - CPD-3481
TYPES - Compounds
COMMON-NAME - bupropion
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 239.744
MONOISOTOPIC-MW - 239.1076919151
SMILES - CC(NC(C)(C)C)C(=O)c1(cccc(Cl)c1)
SYNONYMS - (-)-2-(tert-butylamino)-3'-chloropropiophenone
SYNONYMS - 1-propanone, 1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-,(+-)-
SYNONYMS - (+-)-1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone
SYNONYMS - amfebutamonum
SYNONYMS - α-(tert-butylamino)-m-chloropropiophenone
//
UNIQUE-ID - 8-AMINO-7-OXONONANOATE
TYPES - Compounds
COMMON-NAME - 7-keto-8-aminopelargonate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C01092" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 187.238
MONOISOTOPIC-MW - 187.1208434172
SMILES - C(C(CCCCCC(O)=O)=O)(N)C
SYNONYMS - 8-amino-7-oxononanoate
SYNONYMS - KAPA
SYNONYMS - 7-KAP
//
UNIQUE-ID - D-GLUCOSAMINE-6-P
TYPES - Compounds
COMMON-NAME - D-glucosamine-6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00352" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "3616-42-0")
MOLECULAR-WEIGHT - 259.152
MONOISOTOPIC-MW - 259.0457029414
SMILES - NC1(C(O)OC(COP(=O)(O)O)C(O)C(O)1)
SYNONYMS - D-glucosamine phosphate
SYNONYMS - D-glucosamine 6-phosphate
SYNONYMS - D-glucosamine-6-P
SYNONYMS - glucosamine-6-P
SYNONYMS - glucosamine-6-phosphate
//
UNIQUE-ID - L-ARGININO-SUCCINATE
TYPES - Compounds
COMMON-NAME - L-arginino-succinate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (PUBCHEM "828" NIL |keseler| 3342279935 NIL NIL)
DBLINKS - (LIGAND-CPD "C03406" NIL |keseler| 3342279935 NIL NIL)
MOLECULAR-WEIGHT - 290.275
MONOISOTOPIC-MW - 290.1226343312
SMILES - N=C(NC(CC(=O)O)C(=O)O)NCCCC(C(=O)O)N
SYNONYMS - N-(L-arginino)-succinate
SYNONYMS - arginino-succinate
//
UNIQUE-ID - LL-DIAMINOPIMELATE
TYPES - Compounds
COMMON-NAME - L,L-diaminopimelate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "583-93-7" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00666" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "14289-34-0")
MOLECULAR-WEIGHT - 190.199
MONOISOTOPIC-MW - 190.0953569482
SMILES - C(C(C(O)=O)N)CCC(C(O)=O)N
SYNONYMS - L,L-A2pm
SYNONYMS - L,L-DAP
SYNONYMS - L,L-2,6-diaminopimelate
SYNONYMS - L,L-2,6-diaminoheptanedioate
//
UNIQUE-ID - AMINO-HYDROXYMETHYL-METHYL-PYR-P
TYPES - Compounds
COMMON-NAME - hydroxymethylpyrimidine phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04556" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 219.136
MONOISOTOPIC-MW - 219.040892335
SMILES - n1(c(N)c(COP(=O)(O)O)cnc(C)1)
SYNONYMS - 4-amino-2-methyl-5-phosphomethylpyrimidine
SYNONYMS - 4-amino-5-phosphomethyl-2-methylpyrimidine
SYNONYMS - HMP-P
SYNONYMS - 4-amino-5-hydroxymethyl-2-methylpyrimidine-P
SYNONYMS - 4-amino-5-hydroxymethyl-2-methylpyrimidine-phosphate
//
UNIQUE-ID - CPD-7189
TYPES - Compounds
COMMON-NAME - 22α-hydroxy-cholesterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 402.659
MONOISOTOPIC-MW - 402.34978072079997
SMILES - CC(CCC(C(C4(C3(C(C2(C(C1(C(CC(CC1)O)=CC2)C)CC3))CC4)C))C)O)C
SYNONYMS - 22-OH-cholesterol
SYNONYMS - 22-OH-CHR
//
UNIQUE-ID - CPD-244
TYPES - Compounds
COMMON-NAME - 2-nitropropane
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CHEBI "16037" NIL |taltman| 3452363481 NIL NIL)
DBLINKS - (PUBCHEM "398" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C02116" NIL |kr| 3410284649 NIL NIL)
DBLINKS - (CAS "79-46-9")
INCHI - InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
MOLECULAR-WEIGHT - 89.094
MONOISOTOPIC-MW - 89.0476784741
SMILES - CC(C)N(=O)=O
//
UNIQUE-ID - CPD-499
TYPES - Compounds
COMMON-NAME - mevalonate-5P
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "73566-35-5")
MOLECULAR-WEIGHT - 228.138
MONOISOTOPIC-MW - 228.03988928200002
SMILES - CC(O)(CCOP(=O)(O)O)CC(=O)O
SYNONYMS - (R)-5-Phosphomevalonic acid
SYNONYMS - mevalonate-5-phosphate
SYNONYMS - (R)-5-Phosphomevalonate
SYNONYMS - (R)-Mevalonic acid 5-phosphate
SYNONYMS - (R)-5-Phosphomevaloonic acid
SYNONYMS - mevalonate-5-P
SYNONYMS - mevalonate-P
SYNONYMS - P-mevalonate
SYNONYMS - 5-phosphomevalonate
//
UNIQUE-ID - CPD-602
TYPES - Compounds
COMMON-NAME - 5-amino-6-(5'-phosphoribosylamino)uracil
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01268" NIL |butler| 3266005861 NIL NIL)
MOLECULAR-WEIGHT - 354.213
MONOISOTOPIC-MW - 354.0576646112
SMILES - [H]n2(c(NC1(OC(COP(=O)(O)O)C(O)C(O)1))c(N)c(=O)n([H])c(=O)2)
SYNONYMS - 5-amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate
//
UNIQUE-ID - SEPO3
TYPES - Compounds
COMMON-NAME - selenophosphate
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (SE 1)
DBLINKS - (CAS "16561-29-8" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C05172" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 160.956
MONOISOTOPIC-MW - 161.8985022726
SMILES - OP(O)(O)=[Se]
SYNONYMS - SePO3
//
UNIQUE-ID - 5-DEHYDROGLUCONATE
TYPES - Compounds
COMMON-NAME - 5-ketogluconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C01062" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 194.141
MONOISOTOPIC-MW - 194.0426526757
SMILES - O=C(O)C(O)C(O)C(O)C(=O)CO
SYNONYMS - 5-k-gluconate
SYNONYMS - 5-keto-D-gluconate
SYNONYMS - 5-dehydro-D-gluconate
SYNONYMS - 5-dehydrogluconate
//
UNIQUE-ID - LINAMARIN
TYPES - Compounds
COMMON-NAME - linamarin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C01594" NIL |sreddy| 3295191149 NIL NIL)
DBLINKS - (CAS "554-35-8")
MOLECULAR-WEIGHT - 247.247
MONOISOTOPIC-MW - 247.10558728350003
SMILES - CC(C)(C#N)OC1(OC(CO)C(O)C(O)C(O)1)
//
UNIQUE-ID - TRYPTAMINE
TYPES - Compounds
COMMON-NAME - tryptamine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (CAS "61-54-1")
MOLECULAR-WEIGHT - 160.218
MONOISOTOPIC-MW - 160.1000483956
SMILES - C(Cc1(cn([H])c2(ccccc12)))N
SYNONYMS - 3-(2-aminoethyl)indole
//
UNIQUE-ID - PANTETHEINE-P
TYPES - Compounds
COMMON-NAME - pantetheine 4'-phosphate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C01134" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 358.346
MONOISOTOPIC-MW - 358.0963583034
SMILES - C(C(O)C(=O)NCCC(NCCS)=O)(C)(C)COP(O)(O)=O
SYNONYMS - phosphopantotheine
SYNONYMS - pantotheine-4'-phosphate
SYNONYMS - 4'-phosphopantetheine
SYNONYMS - phosphopantetheine
//
UNIQUE-ID - INDOLE-3-ACETYL-GLN
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-gln
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 303.317
MONOISOTOPIC-MW - 303.1219060497
SMILES - OC(=O)C(NC(=O)Cc2(c1(ccccc1n(c2)[H])))CCC(=O)N
SYNONYMS - indole-3-acetyl-glutamine
//
UNIQUE-ID - CPD-421
TYPES - Compounds
COMMON-NAME - N2-succinyl-L-arginine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "1758-80-1" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C03296" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 274.276
MONOISOTOPIC-MW - 274.1277197091
SMILES - C(CC(NC(C(=O)O)CCCNC(=N)N)=O)C(O)=O
SYNONYMS - N2-succinylarginine
//
UNIQUE-ID - CPD-3190
TYPES - Compounds
COMMON-NAME - 4-oxo-4-(3-pyridyl)-butanamide
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 178.19
MONOISOTOPIC-MW - 178.0742275756
SMILES - NC(=O)CCC(=O)c1(cccnc1)
SYNONYMS - 4-(3-pyridyl)-4-oxobutyramide
//
UNIQUE-ID - 2K-4CH3-PENTANOATE
TYPES - Compounds
COMMON-NAME - 2-ketoisocaproate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00233" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "816-66-0")
MOLECULAR-WEIGHT - 130.143
MONOISOTOPIC-MW - 130.0629941873
SMILES - CC(C)CC(C(O)=O)=O
SYNONYMS - 2-keto-4-methyl-pentanoate
SYNONYMS - 2-oxoisocaproate
SYNONYMS - 4-methyl-2-oxopentanoate
SYNONYMS - 2-oxo-4-methylpentanoate
SYNONYMS - α-ketoisocaproate
SYNONYMS - α-oxoisocaproate
SYSTEMATIC-NAME - 4-methyl-2-oxopentanoic acid
//
UNIQUE-ID - DIHYDRONEOPTERIN-P
TYPES - Compounds
COMMON-NAME - dihydroneopterin phosphate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C05925" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 335.213
MONOISOTOPIC-MW - 335.0630843401
SMILES - [H]n2(c(N)nc1(NCC(=Nc1c(=O)2)C(O)C(O)COP(=O)(O)O))
SYNONYMS - Dihydroneopterin monophosphate
SYNONYMS - dihydroneopterin-p
SYNONYMS - 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate
//
UNIQUE-ID - 2-ACETO-LACTATE
TYPES - Compounds
COMMON-NAME - 2-acetolactate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "440878" NIL |keseler| 3342802103 NIL NIL)
DBLINKS - (LIGAND-CPD "C06010" NIL |keseler| 3342802103 NIL NIL)
MOLECULAR-WEIGHT - 132.116
MONOISOTOPIC-MW - 132.0422587452
SMILES - CC(=O)C(C)(O)C(=O)O
SYNONYMS - (S)-2-hydroxy-2-methyl-3-oxobutanoate
SYNONYMS - α-acetolactate
//
UNIQUE-ID - PALMITALDEHYDE
TYPES - Compounds
COMMON-NAME - palmitaldehyde
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "629-80-1")
MOLECULAR-WEIGHT - 240.428
MONOISOTOPIC-MW - 240.24531564929998
SMILES - C(CCCCCCC=O)CCCCCCCC
SYNONYMS - palmitoyl aldehyde
SYNONYMS - palmitaldehyde
SYNONYMS - hexadecanal
//
UNIQUE-ID - CPD-7137
TYPES - Compounds
COMMON-NAME - pelargonidin-3,5-diglucoside
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 595.533
MONOISOTOPIC-MW - 595.1662953266
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(ccc(cc4)O)))OC5(C(C(C(C(O5)CO)O)O)O))O)
//
UNIQUE-ID - CPD-3189
TYPES - Compounds
COMMON-NAME - 4-(methylamino)-1-(3-pyridyl)-1-butanone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 178.233
MONOISOTOPIC-MW - 178.1106130819
SMILES - CNCCCC(=O)c1(cccnc1)
SYNONYMS - pseudooxynicotine
SYNONYMS - 1-butanone, 4-(methylamino)-1-(3-pyridinyl)-
//
UNIQUE-ID - CPD-1825
TYPES - Compounds
COMMON-NAME - β-L-arabinose 1-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - C1(OC(C(C(C1O)O)O)OP(O)(O)=O)
SYNONYMS - β-L-arabinose 1-P
//
UNIQUE-ID - KDO
TYPES - Compounds
COMMON-NAME - 3-deoxy-D-manno-octulosonate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (LIGAND-CPD "C01187" NIL |keseler| 3341775540 NIL NIL)
MOLECULAR-WEIGHT - 238.194
MONOISOTOPIC-MW - 238.0688674262
SMILES - C(C(=O)CC(C(C(C(O)CO)O)O)O)(O)=O
SYNONYMS - deoxy-manno-octulosonate
SYNONYMS - 2-dehydro-3-deoxy-D-octonate
SYNONYMS - KDO
SYNONYMS - ketodeoxyoctonate
//
UNIQUE-ID - TAXA-42011-DIEN-5A-OL
TYPES - Compounds
COMMON-NAME - taxa-4(20),11-dien-5α-ol
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 288.472
MONOISOTOPIC-MW - 288.2453156493
SMILES - [H]C13(CCC(C)=C(CCC2(C)(CCC(O)C(=C)C([H])(C1)2))C(C)(C)3)
//
UNIQUE-ID - 3-ACETOACETYL-COA
TYPES - Compounds
COMMON-NAME - 3-acetoacetyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 851.608
MONOISOTOPIC-MW - 851.1363377382
SMILES - [H]C3(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)=O)(OC([H])(n2(cnc1(c(N)ncnc12)))C([H])(O)C([H])(OP(=O)(O)O)3)
//
UNIQUE-ID - 5-AMINOPENTANOATE
TYPES - Compounds
COMMON-NAME - 5-aminopentanoate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "660-88-8")
MOLECULAR-WEIGHT - 117.147
MONOISOTOPIC-MW - 117.0789786025
SMILES - C(CCC(=O)O)CN
SYNONYMS - 5-aminovalerate
SYNONYMS - δ-aminovalerate
//
UNIQUE-ID - CPD-642
TYPES - Compounds
COMMON-NAME - precorrin-3A
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 878.885
MONOISOTOPIC-MW - 876.3065315151999
SMILES - CC1(=C5(NC(=CC4(=NC(=Cc3(nc(Cc2(nc1c(CC(=O)O)c(CCC(=O)O)2))c(CCC(=O)O)c(CC(=O)O)3))C(CCC(=O)O)C(C)(CC(=O)O)4))C(CCC(=O)O)C(C)(CC(=O)O)5))
//
UNIQUE-ID - L-1-GLYCERO-PHOSPHORYLCHOLINE
TYPES - Compounds
COMMON-NAME - L-1-glycero-3-phosphocholine
ATOM-CHARGES - (15 1)
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00670" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 258.231
MONOISOTOPIC-MW - 258.11064892189995
SMILES - C[N+](C)(C)CCOP(=O)(O)OCC(O)CO
SYNONYMS - glycero-phosphocholine
SYNONYMS - sn-glycero-3-phosphocholine
SYNONYMS - L-1-glycero-phosphorylcholine
SYNONYMS - glycerophosphocholine
//
UNIQUE-ID - CPD-6321
TYPES - Compounds
COMMON-NAME - procollagen trans 4-hyroxy-L-proline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (R1 2)
SMILES - [H]C1(N(CC(C1)O)[R1])(C([R1])=O)
SYNONYMS - procollagen-4-hyroxy-L-proline
//
UNIQUE-ID - TYRAMINE
TYPES - Compounds
COMMON-NAME - tyramine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "51-67-2" NIL |keseler| 3342280288 NIL NIL)
DBLINKS - (LIGAND-CPD "C00483" NIL |keseler| 3342280265 NIL NIL)
DBLINKS - (PUBCHEM "5610" NIL |keseler| 3342280265 NIL NIL)
MOLECULAR-WEIGHT - 137.181
MONOISOTOPIC-MW - 137.0840639804
SMILES - c1(cc(O)ccc(CCN)1)
SYNONYMS - tyrosamine
SYNONYMS - 4-(2-Aminoethyl)phenol
SYNONYMS - p-Hydroxyphenethylamine
SYNONYMS - 2-(p-Hydroxyphenyl)ethylamine
//
UNIQUE-ID - CPD-6998
TYPES - Compounds
COMMON-NAME - 6,7,4'-trihydroxyisoflavone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 270.241
MONOISOTOPIC-MW - 270.0528234315
SMILES - c2(O)(cc3(C(=O)C(c1(ccc(O)cc1))=COc(cc(O)2)3))
//
UNIQUE-ID - 2-KETO-ISOVALERATE
TYPES - Compounds
COMMON-NAME - 2-keto-isovalerate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00141" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "759-05-7")
MOLECULAR-WEIGHT - 116.116
MONOISOTOPIC-MW - 116.0473441231
SMILES - OC(C(C(C)C)=O)=O
SYNONYMS - 2-oxo-3-methylbutanoate
SYNONYMS - 3-methyl-2-oxobutanoate
SYNONYMS - α-keto-isovaleric acid
SYNONYMS - α-ketoisopentanoic acid
SYNONYMS - α-keto-isovalerate
SYNONYMS - α-oxoisovalerate
SYNONYMS - α-ketovaline
SYNONYMS - 2-oxoisovalerate
SYNONYMS - 2-ketovaline
SYNONYMS - α-keto-valine
SYNONYMS - 2-oxoisopentanoate
SYNONYMS - 2-keto-3-methylbutyric acid
//
UNIQUE-ID - CPD-667
TYPES - Compounds
COMMON-NAME - O-acetyl-L-homoserine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 161.157
MONOISOTOPIC-MW - 161.0688078467
SMILES - C(OCCC(C(O)=O)N)(C)=O
SYNONYMS - acetylhomoserine
SYNONYMS - O-acetylhomoserine
//
UNIQUE-ID - APS
TYPES - Compounds
COMMON-NAME - adenosine 5'-phosphosulfate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00224" NIL |keseler| 3342475894 NIL NIL)
DBLINKS - (PUBCHEM "10238" NIL |keseler| 3342475894 NIL NIL)
DBLINKS - (CAS "485-84-7")
MOLECULAR-WEIGHT - 427.282
MONOISOTOPIC-MW - 427.0198988964
SMILES - [H]C1(COP(=O)(O)OS(=O)(=O)O)(OC([H])(C(O)C(O)1)N3(C=Nc2(c(N)ncnc23)))
SYNONYMS - adenylyl-sulfate
SYNONYMS - APS
SYNONYMS - adenosine phosphosulfate
SYNONYMS - adenosine 5'-sulphatophosphate
//
UNIQUE-ID - CH4
TYPES - Compounds
COMMON-NAME - methane
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
DBLINKS - (CHEBI "16183" NIL |taltman| 3452438126 NIL NIL)
DBLINKS - (PUBCHEM "297" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C01438" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/CH4/h1H4
MOLECULAR-WEIGHT - 16.043
MONOISOTOPIC-MW - 16.031300128399998
SMILES - C
//
UNIQUE-ID - CHLOROPHYLLIDE
TYPES - Compounds
COMMON-NAME - chlorophyllide
ATOM-CHARGES - (44 2)
ATOM-CHARGES - (35 -1)
ATOM-CHARGES - (29 -1)
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
DBLINKS - (PUBCHEM "253193" NIL |hopkinso| 3317145631 NIL NIL)
DBLINKS - (LIGAND-CPD "C02139" NIL |sreddy| 3296246965 NIL NIL)
DBLINKS - (CAS "14897-06-4")
MOLECULAR-WEIGHT - 614.982
MONOISOTOPIC-MW - 615.2457871547999
SMILES - C14(C(=C(C(N=1)=Cc2([n-]c3(=C(C(C(=c(c2C)3)[O-])C(OC)=O)C6(=NC(=CC5(=NC(=C4)C(=C5C)C=C))C(C6CCC(O)=O)C))))CC)C)
SYNONYMS - chlorophyllide a
//
UNIQUE-ID - ETHANOL-AMINE
TYPES - Compounds
COMMON-NAME - ethanolamine
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND "C00189" NIL |kaipa| 3311532624 NIL NIL)
DBLINKS - (LIGAND-CPD "C00189" NIL |kaipa| 3311532624 NIL NIL)
DBLINKS - (CAS "141-43-5")
MOLECULAR-WEIGHT - 61.083
MONOISOTOPIC-MW - 61.052763852
PKA1 - 9.498
SMILES - NCCO
SYNONYMS - 2-aminoethanol
SYNONYMS - monoethanolamine
SYNONYMS - colamine
SYNONYMS - ethanol-amine
//
UNIQUE-ID - CPD-3185
TYPES - Compounds
COMMON-NAME - cotinine N-oxide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 192.217
MONOISOTOPIC-MW - 192.0898776398
SMILES - [H]C1(CCC(=O)N(C)1)(c2(cccn(=O)c2))
SYNONYMS - (5s)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone
SYNONYMS - 2-pyrrolidinone, 1-methyl-5-(1-oxido-3-pyridinyl)-, (5S)-
SYNONYMS - 2-pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, N-oxide, (S)-
//
UNIQUE-ID - 7-DEOXYLOGANIN
TYPES - Compounds
COMMON-NAME - 7-deoxyloganin
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 9)
MOLECULAR-WEIGHT - 374.387
MONOISOTOPIC-MW - 374.1576824335
SMILES - [H]C13(CCC(C)C([H])(C(OC=C(C(=O)OC)1)OC2(OC(CO)C(O)C(O)C(O)2))3)
//
UNIQUE-ID - PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE
TYPES - Compounds
COMMON-NAME - 4-carboxyaminoimidazole ribonucleotide
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04751" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 339.198
MONOISOTOPIC-MW - 339.0467655739
SMILES - OC(c2(c(N)n(C1(C(C(C(O1)COP(=O)(O)O)O)O))cn2))=O
SYNONYMS - 1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole
SYNONYMS - 5'-P-ribosyl-4-carboxy-5-aminoimidazole
SYNONYMS - 5'-phosphoribosyl-4-carboxy-5-aminoimidazole
SYNONYMS - 5-phosphoribosyl-4-carboxy-5-aminoimidazole
SYNONYMS - 1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate
SYNONYMS - 1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole
SYNONYMS - CAIR
SYNONYMS - 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
SYNONYMS - phosphoribosyl-carboxy-aminoimidazole
//
UNIQUE-ID - CIT
TYPES - Compounds
COMMON-NAME - citrate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C00158" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "77-92-9")
MOLECULAR-WEIGHT - 192.125
MONOISOTOPIC-MW - 192.0270026115
PKA1 - 3.13
PKA2 - 4.76
PKA3 - 6.39
SMILES - O=C(O)CC(C(=O)O)(O)CC(=O)O
SYNONYMS - citr
SYNONYMS - cit
SYNONYMS - citric acid
SYNONYMS - 2-hydroxy-1,2,3-propanetricarboxylic acid
//
UNIQUE-ID - PROPIONATE
TYPES - Compounds
COMMON-NAME - propionate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00163" NIL |hopkinso| 3311948452 NIL NIL)
DBLINKS - (CAS "79-09-4" NIL |hopkinso| 3311948452 NIL NIL)
MOLECULAR-WEIGHT - 74.079
MONOISOTOPIC-MW - 74.0367794368
SMILES - C(CC)(=O)O
SYNONYMS - propionic acid
SYNONYMS - ethylformic acid
SYNONYMS - methylacetic acid
SYNONYMS - propanoate
//
UNIQUE-ID - CPD-8624
TYPES - Compounds
COMMON-NAME - peptidylproline (ω = 180)
DBLINKS - (LIGAND-CPD "C03798" NIL |qwan| 3371918012 NIL NIL)
//
UNIQUE-ID - MEVALONATE
TYPES - Compounds
COMMON-NAME - (R)-mevalonate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "150-97-0")
MOLECULAR-WEIGHT - 148.158
MONOISOTOPIC-MW - 148.0735588736
SMILES - OCCC(C)(O)CC(=O)O
SYNONYMS - mevalonate
SYNONYMS - mevalonic acid
//
UNIQUE-ID - BUTYRYL-P
TYPES - Compounds
COMMON-NAME - butyryl phosphate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 168.086
MONOISOTOPIC-MW - 168.01875990940002
SMILES - OP(O)(OC(CCC)=O)=O
SYNONYMS - butyryl-P
SYNONYMS - butanoyl phosphate
SYNONYMS - phosphobutyrate
//
UNIQUE-ID - N-ACETYL-BETA-D-GLUCOSAMINYL-12-ALPHA-D
TYPES - Compounds
COMMON-NAME - N-acetyl-β-D-glucosaminyl-1,2-α-D-mannosyl-1,3-(R1)-β-D-mannosyl-R2
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (R 1)
SMILES - CC(=O)NC3(C(O)C(O)C(CO)OC(OC2(C(O)C(O)C(CO)OC(OC1(C(O)C(CO)OC(O[R])C(O)1))2))3)
//
UNIQUE-ID - CPD-3487
TYPES - Compounds
COMMON-NAME - m-chlorohippurate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 213.62
MONOISOTOPIC-MW - 213.01927083829997
SMILES - O=C(O)CNC(=O)c1(cccc(Cl)c1)
SYNONYMS - m-chlorohippuric acid
//
UNIQUE-ID - 2-HYDROXYFORMONONETIN
TYPES - Compounds
COMMON-NAME - 2-hydroxyformononetin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "1890-99-9")
MOLECULAR-WEIGHT - 284.268
MONOISOTOPIC-MW - 284.0684734957
SMILES - c1(ccc3(c(c1)OC=C(c2(ccc(cc(O)2)OC))C3=O))(O)
//
UNIQUE-ID - CPD-558
TYPES - Compounds
COMMON-NAME - pimeloyl-CoA
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C01063" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 909.688
MONOISOTOPIC-MW - 909.1782025529
SMILES - C(CCCC(O)=O)CC(SCCNC(CCNC(C(C(COP(=O)(O)OP(OCC1(OC(C(C1OP(O)(O)=O)O)n3(cnc2(c(ncnc23)N))))(O)=O)(C)C)O)=O)=O)=O
SUPERATOMS - COA-GROUP
SYNONYMS - 6-carboxyhexanoyl-CoA
SYNONYMS - pimelyl-CoA
//
UNIQUE-ID - CPD-155
TYPES - Compounds
COMMON-NAME - D-galacto-hexodialdose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C03269" NIL |taltman| 3459474373 NIL NIL)
DBLINKS - (PUBCHEM "25245583" NIL |taltman| 3451921009 NIL NIL)
INCHI - InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2?,3?,4?,5-,6?/m1/s1
MOLECULAR-WEIGHT - 178.141
MONOISOTOPIC-MW - 178.0477380536
SMILES - OC1(C(O)C(O)C(OC(C=O)1)O)
//
UNIQUE-ID - WATER
TYPES - Compounds
COMMON-NAME - H2O
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00001" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "7732-18-5")
MOLECULAR-WEIGHT - 18.015
MONOISOTOPIC-MW - 18.0105646863
SMILES - O([H])[H]
SYNONYMS - H20
SYNONYMS - hydrogen oxide
SYNONYMS - water
//
UNIQUE-ID - CPD-6645
TYPES - Compounds
COMMON-NAME - 2,3-dehydrokievitone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 354.359
MONOISOTOPIC-MW - 354.1103383104
SMILES - c1(c(O)cc(O)cc1)C2(C(c3(c(OC=2)c(c(cc3O)O)CC=C(C)C))=O)
//
UNIQUE-ID - S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
TYPES - Compounds
COMMON-NAME - S-adenosyl-4-methylthio-2-oxobutanoate
ATOM-CHARGES - (8 1)
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C04425" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 398.413
MONOISOTOPIC-MW - 398.1134290906
SMILES - C(CC(C(O)=O)=O)[S+](C)CC1(OC(C(C1O)O)n3(c2(ncnc(c2nc3)N)))
//
UNIQUE-ID - 572428-ERGOSTATRIENOL
TYPES - Compounds
COMMON-NAME - 5,7,24(28)-ergostatrienol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 396.655
MONOISOTOPIC-MW - 396.3392160345
SMILES - C=C(CCC(C)C3(CCC2(C4(=CC=C1(CC(O)CCC(C)1C(CCC(C)23)4)))))C(C)C
//
UNIQUE-ID - S-ADENOSYLMETHIONINAMINE
TYPES - Compounds
COMMON-NAME - S-adenosyl-L-methioninamine
ATOM-CHARGES - (5 1)
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C01137" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 355.434
MONOISOTOPIC-MW - 355.1552343258
SMILES - NCCC[S+](CC1(OC(C(C1O)O)n3(cnc2(c(ncnc23)N))))C
SYNONYMS - decarboxylated AdoMet
SYNONYMS - (5-deoxy-5-adenosyl)(3-aminopropyl) methylsulfonium salt
SYNONYMS - decarboxylated SAM
SYNONYMS - S-adenosylmethioninamine
SYNONYMS - decarboxylated S-adenosylmethionine
SYNONYMS - dAdoMet
SYNONYMS - S-methyl-S-adenosyl homocysteamine
SYNONYMS - 3-amino-propyl-S-adenosine
//
UNIQUE-ID - N-FORMYLKYNURENINE
TYPES - Compounds
COMMON-NAME - N-formylkynurenine
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "1022-31-7")
MOLECULAR-WEIGHT - 236.227
MONOISOTOPIC-MW - 236.079706884
SMILES - NC(CC(=O)c1(ccccc(NC=O)1))C(=O)O
SYNONYMS - N-Formyl-L-kynurenine
//
UNIQUE-ID - CARBAMATE
TYPES - Compounds
COMMON-NAME - carbamate
ATOM-CHARGES - (3 -1)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 60.032
MONOISOTOPIC-MW - 61.016378345700005
SMILES - C(=O)([O-])N
//
UNIQUE-ID - CPD-867
TYPES - Compounds
COMMON-NAME - 2-oxo-Δ3-4,5,5-trimethylcyclopentenylacetyl-CoA
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (UM-BBD-CPD "c0411" NIL |kawakami| 3278363247 NIL NIL)
MOLECULAR-WEIGHT - 931.738
MONOISOTOPIC-MW - 931.1989379949999
SMILES - n2(cnc1(c(ncnc12)N))C4(OC(COP(OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)CC3(C(C=C(C3(C)C)C)=O))=O)(O)=O)(=O)O)C(OP(O)(=O)O)C(O)4)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - 34-DIHYDROXYPHENYLACETALDEHYDE
TYPES - Compounds
COMMON-NAME - 3,4-dihydroxyphenylacetaldehyde
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "119219" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C04043" NIL |sreddy| 3298309802 NIL NIL)
INCHI - InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
MOLECULAR-WEIGHT - 152.149
MONOISOTOPIC-MW - 152.0473441231
SMILES - C1(C(=CC=C(C(O)=1)O)CC=O)
SYNONYMS - protocatechuatealdehyde
//
UNIQUE-ID - 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P
TYPES - Compounds
COMMON-NAME - 3-deoxy-D-arabino-heptulosonate-7-phosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04691" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2627-73-8")
MOLECULAR-WEIGHT - 288.147
MONOISOTOPIC-MW - 288.0246331483
SMILES - O=C(C(=O)O)CC(O)C(C(COP(O)(O)=O)O)O
SYNONYMS - 3-deoxy-D-arabino-heptulosonate-7-P
SYNONYMS - 3-deoxy-arabino-heptulosonate 7-phosphate
SYNONYMS - 3-deoxy-arabino-heptulosonate-7-P
SYNONYMS - 2-dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
SYNONYMS - 3-deoxy-D-arabino-hept-2-ulosonate-7-phosphate
SYNONYMS - 3-deoxy-arabino-heptulonate 7-phosphate
//
UNIQUE-ID - CPD-6646
TYPES - Compounds
COMMON-NAME - dalbergioidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 288.256
MONOISOTOPIC-MW - 288.0633881178
SMILES - c1(c(cc(c2(c1OCC(C2=O)c3(ccc(cc3O)O)))O)O)
//
UNIQUE-ID - NMNH
TYPES - Compounds
COMMON-NAME - NMNH
SYNONYMS - nicotinamide mononucleotide (reduced)
//
UNIQUE-ID - CPD-5441
TYPES - Compounds
COMMON-NAME - N-dimethylethanolamine phosphate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 169.117
MONOISOTOPIC-MW - 169.05039438880002
SMILES - P(O)(=O)(OCCN(C)C)O
SYNONYMS - P-DME
//
UNIQUE-ID - 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE
TYPES - Compounds
COMMON-NAME - 5-aminoimidazole ribonucleotide
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "25635-88-5" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C03373" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 295.188
MONOISOTOPIC-MW - 295.05693632969997
SMILES - Nc1(cncn1C2(OC(COP(=O)(O)O)C(O)C(O)2))
SYNONYMS - 5-amino-1-(5-phospho-D-ribosyl)imidazole
SYNONYMS - 5-aminoimidazole ribotide
SYNONYMS - AIR
SYNONYMS - 1-(5'-phosphoribosyl)-5-aminoimidazole
SYNONYMS - 5'-phosphoribosyl-5-aminoimidazole
SYNONYMS - phosphoribosylaminoimidazole
//
UNIQUE-ID - 3-MERCAPTO-PYRUVATE
TYPES - Compounds
COMMON-NAME - 3-mercaptopyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00957" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "2464-23-5")
MOLECULAR-WEIGHT - 120.123
MONOISOTOPIC-MW - 119.9881146847
SMILES - C(=O)(C(CS)=O)O
SYNONYMS - mercaptopyruvate
SYNONYMS - 3-mercaptopyruvic acid
SYNONYMS - β-thiopyruvate
SYNONYMS - β-mercaptopyruvate
//
UNIQUE-ID - AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP
TYPES - Compounds
COMMON-NAME - 4-amino-5-hydroxymethyl-2-methylpyrimidine-pyrophosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "745-65-3" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C04752" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "841-01-0")
MOLECULAR-WEIGHT - 299.116
MONOISOTOPIC-MW - 299.0072227434
SMILES - c1(nc(nc(c1COP(OP(O)(O)=O)(O)=O)N)C)
SYNONYMS - 4-amino-2-methyl-5-diphosphomethylpyrimidine
SYNONYMS - 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate
SYNONYMS - HMP-PP
SYNONYMS - 4-amino-5-hydroxymethyl-2-methylpyrimidine-PP
//
UNIQUE-ID - CPD-3402
TYPES - Compounds
COMMON-NAME - (-)-medicarpin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 270.284
MONOISOTOPIC-MW - 270.0892089378
SMILES - c34(C2([H])(C(c1(c(cc(OC)cc1)O2))([H])COc3cc(cc4)O))
SYNONYMS - (6aR,11aR)-medicarpin
SYNONYMS - demethylhomopterocarpin
//
UNIQUE-ID - SINAPALDEHYDE
TYPES - Compounds
COMMON-NAME - sinapaldehyde
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 208.213
MONOISOTOPIC-MW - 208.07355887359998
SMILES - Oc1(c(cc(C=CC=O)cc(OC)1)OC)
//
UNIQUE-ID - ETHYLENE-CMPD
TYPES - Compounds
COMMON-NAME - ethylene
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 4)
MOLECULAR-WEIGHT - 28.054
MONOISOTOPIC-MW - 28.031300128399998
SMILES - C=C
SYNONYMS - olefiant gas
SYNONYMS - elayl
SYNONYMS - ethene
//
UNIQUE-ID - N-ACETYL-L-LYSINE
TYPES - Compounds
COMMON-NAME - N2-acetyl-L-Lysine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 188.226
MONOISOTOPIC-MW - 188.1160923903
SMILES - CC(=O)NC(CCCCN)C(=O)O
//
UNIQUE-ID - BENZYLSUCCINATE
TYPES - Compounds
COMMON-NAME - (R)-2-benzylsuccinate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
COMMENT - Involved in anaerobic catabolism of toluene and is a strictly toluene-induced enzyme that catalyses the
/reversible regio- and enantio-selective synthesis of (R)-2-benzylsuccinyl-CoA. The enzyme from
/Thauera aromatica is inactive when (R)-benzylsuccinate is replaced by (S)-benzylsuccinate.
MOLECULAR-WEIGHT - 208.213
MONOISOTOPIC-MW - 208.07355887359998
SMILES - [H]C(CC(=O)O)(Cc1(ccccc1))C(=O)O
SYNONYMS - (R)-2-benzylsuccinic acid
//
UNIQUE-ID - 5-HYDROXYISOURATE
TYPES - Compounds
COMMON-NAME - 5-hydroxyisourate
ATOM-CHARGES - (12 -1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 183.103
MONOISOTOPIC-MW - 184.0232546376
SMILES - [H]N1(C2(C(N(C(=O)N=C(N=C([O-])1)2)[H])=O)O)
//
UNIQUE-ID - DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE
TYPES - Compounds
COMMON-NAME - tetrahydrodipicolinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "52-52-8" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (PUBCHEM "440179" NIL |keseler| 3342457350 NIL NIL)
DBLINKS - (LIGAND-CPD "C03972" NIL |keseler| 3342457350 NIL NIL)
MOLECULAR-WEIGHT - 171.152
MONOISOTOPIC-MW - 171.0531577825
SMILES - OC(=O)C1(=NC(CCC1)C(O)=O)
SYNONYMS - 2,3,4,5-Tetrahydrodipicolinate
SYNONYMS - L-2,3,4,5-tetrahydrodipicolinate
SYNONYMS - Δ1-piperideine-2,6-dicarboxylate
//
UNIQUE-ID - HISTIDINOL
TYPES - Compounds
COMMON-NAME - histidinol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00860" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "501-28-0")
MOLECULAR-WEIGHT - 141.172
MONOISOTOPIC-MW - 141.09021199080001
SMILES - c1(cn([H])cn1)CC(CO)N
SYNONYMS - histidol
SYNONYMS - histidinol
SYNONYMS - L-histidinol
//
UNIQUE-ID - 2-AMINOMUCONATE_SEMIALDEHYDE
TYPES - Compounds
COMMON-NAME - 2-aminomuconate semialdehyde
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 141.126
MONOISOTOPIC-MW - 141.0425930962
SMILES - C(C=CC=C(N)C(=O)O)(=O)[H]
SYNONYMS - 2-Aminomuconate 6-semialdehyde
SYNONYMS - 2-aminomuconic semialdehyde
//
UNIQUE-ID - COPROPORPHYRINOGEN_III
TYPES - Compounds
COMMON-NAME - coproporphyrinogen III
CHEMICAL-FORMULA - (C 36)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (LIGAND-CPD "C03263" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2624-63-7")
MOLECULAR-WEIGHT - 660.766
MONOISOTOPIC-MW - 656.2846142815999
SMILES - Cc1(c2(Cc5(c(CCC(=O)O)c(C)c(Cc4(c(CCC(O)=O)c(C)c(Cc3(c(C)c(CCC(O)=O)c(Cc(c(CCC(O)=O)1)n2)n3))n4))n5)))
SYNONYMS - coproporphyrinogen
//
UNIQUE-ID - CPD-8678
TYPES - Compounds
COMMON-NAME - 9-HPOT
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 310.433
MONOISOTOPIC-MW - 310.2144094514
SMILES - C(CCCC(C=CC=CCC=CCC)OO)CCCC(O)=O
SYNONYMS - 9(S)-hydroperoxy-10(E),12(Z),15(Z)-octadecatrienoic acid
//
UNIQUE-ID - 3-ENOLPYRUVYL-SHIKIMATE-5P
TYPES - Compounds
COMMON-NAME - 5-enolpyruvyl-shikimate-3-phosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01269" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 324.18
MONOISOTOPIC-MW - 324.0246331483
SMILES - OC(C(OC1(C(C(OP(=O)(O)O)([H])C([H])=C(C([H])([H])1)C(=O)O)([H])O)[H])=C)=O
SYNONYMS - EPSP
SYNONYMS - 3-enolpyruvyl-shikimate-5-phosphate
SYNONYMS - 3-enolpyruvyl-shikimate-5-P
SYNONYMS - 5-O-(1-carboxyvinyl)-3-phosphoshikimate
//
UNIQUE-ID - HCL
TYPES - Compounds
COMMON-NAME - HCl
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 36.461
MONOISOTOPIC-MW - 35.9766777421
SMILES - Cl[H]
SYNONYMS - hydrogen chloride
SYNONYMS - hydrochloric acid
//
UNIQUE-ID - CPD-332
TYPES - Compounds
COMMON-NAME - dihydrozeatin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "23599-75-9")
MOLECULAR-WEIGHT - 221.261
MONOISOTOPIC-MW - 221.1276601296
SMILES - [H]n2(cnc1(c(ncnc12)NCCC([H])(C)CO))
SYNONYMS - 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol
SYNONYMS - N6-(4-Hydroxyisopentanyl)adenine
//
UNIQUE-ID - CPD-3484
TYPES - Compounds
COMMON-NAME - threohydrobupropion
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 241.76
MONOISOTOPIC-MW - 241.1233419793
SMILES - CC(NC(C)(C)C)C(O)c1(cccc(Cl)c1)
//
UNIQUE-ID - CPD-341
TYPES - Compounds
COMMON-NAME - indole-3-ethanol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "526-55-6")
MOLECULAR-WEIGHT - 161.203
MONOISOTOPIC-MW - 161.0840639804
SMILES - [H]n2(cc(CCO)c1(ccccc12))
SYNONYMS - Tryptophol
//
UNIQUE-ID - 3-P-HYDROXYPYRUVATE
TYPES - Compounds
COMMON-NAME - 3-phospho-hydroxypyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03232" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "3913-50-6")
MOLECULAR-WEIGHT - 184.042
MONOISOTOPIC-MW - 183.9772890252
SMILES - O=C(C(COP(O)(=O)O)=O)O
SYNONYMS - 3-phosphonooxypyruvate
SYNONYMS - 3-P-hydroxypyruvate
SYNONYMS - 3-p-OH-pyr
SYNONYMS - 3-phosphohydroxypyruvate
SYNONYMS - 3-p-OH-pyruvate
SYNONYMS - 3-p-hydroxy-pyr
SYNONYMS - 3-phosphohydroxy-pyr
SYNONYMS - phosphohydroxypyruate
//
UNIQUE-ID - DIHYDROPTERIN-CH2OH-PP
TYPES - Compounds
COMMON-NAME - 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 355.14
MONOISOTOPIC-MW - 355.0082853759
SMILES - C1(Nc2(c(N=C1COP(OP(O)(O)=O)(O)=O)c(nc(n2)N)O))
SYNONYMS - 6-hydroxymethyl-dihydropterin pyrophosphate
SYNONYMS - 2-amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)-pteridine
SYNONYMS - dihydropterin-CH2OH-diphosphate
SYNONYMS - dihydropterin-CH2OH-pp
//
UNIQUE-ID - PRENAL
TYPES - Compounds
COMMON-NAME - 3-methyl-2-butenal
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C07330" NIL |sreddy| 3298751043 NIL NIL)
MOLECULAR-WEIGHT - 84.118
MONOISOTOPIC-MW - 84.0575148789
SMILES - O=CC=C(C)C
SYNONYMS - 3-methylbut-2-enal
SYNONYMS - 3,3-dimethyl-acrylaldehyde
SYNONYMS - prenal
//
UNIQUE-ID - CPD-6996
TYPES - Compounds
COMMON-NAME - 6,7,4'-trihydroxyflavanone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 272.257
MONOISOTOPIC-MW - 272.0684734957
SMILES - c1(c(c(cc2(c1OC(CC2=O)c3(ccc(cc3)O)))O)O)
//
UNIQUE-ID - CPD-4615
TYPES - Compounds
COMMON-NAME - dihydrozeatin-7-N-dihydrozeatin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 383.403
MONOISOTOPIC-MW - 383.1804835611
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCCC(C)CO
//
UNIQUE-ID - MALONATE-S-ALD
TYPES - Compounds
COMMON-NAME - malonate semialdehyde
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "926-61-4")
MOLECULAR-WEIGHT - 88.063
MONOISOTOPIC-MW - 88.0160439947
SMILES - C(O)(CC(=O)[H])=O
SYNONYMS - 3-oxopropanoate
SYNONYMS - malonate-S-ald
//
UNIQUE-ID - CPD-3630
TYPES - Compounds
COMMON-NAME - (-)-sophorol
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 300.267
MONOISOTOPIC-MW - 300.0633881178
SMILES - c1(c(ccc2(c1OCC(C2=O)([H])c3(cc4(c(cc3O)OCO4))))O)
//
UNIQUE-ID - PHENOLIC-STEROID
TYPES - Compounds
COMMON-NAME - a phenolic steroid
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 256.387
MONOISOTOPIC-MW - 256.18271539250003
SMILES - CC24(CCCC(C3(CCc1(cc(O)ccc1C(CC2)3)))4)
//
UNIQUE-ID - ACETYL-P
TYPES - Compounds
COMMON-NAME - acetylphosphate
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "19926-71-7" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00227" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 140.032
MONOISOTOPIC-MW - 139.987459781
SMILES - CC(OP(O)(=O)O)=O
SYNONYMS - acetyl-P
//
UNIQUE-ID - CPD-5881
TYPES - Compounds
COMMON-NAME - 4α-hydroxy-tetrahydrobiopterin
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 257.249
MONOISOTOPIC-MW - 257.1124039959
SMILES - [H]C(C)(O)C([H])(O)C1(CNC2(=NC(N)=NC(=O)C(O)(N1)2))
SYNONYMS - 4α-hydroxy-5,6,7,8-tetrahydrobiopterin
SYNONYMS - 4α-hydroxy-tetrahydropterin
SYNONYMS - 6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4α-hydroxypterin
//
UNIQUE-ID - CPD-8999
TYPES - Compounds
COMMON-NAME - 5-(methylthio)-2,3-dioxopentyl phosphate
ATOM-CHARGES - (14 -1)
ATOM-CHARGES - (12 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "25244990" NIL |taltman| 3451921009 NIL NIL)
DBLINKS - (LIGAND-CPD "C15650" NIL |qwan| 3382304817 NIL NIL)
INCHI - InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2
MOLECULAR-WEIGHT - 240.167
MONOISOTOPIC-MW - 242.0013952857
SMILES - O(P([O-])(=O)[O-])CC(=O)C(=O)CCSC
SYNONYMS - 1-phosphoryloxy-2,3-diketo-5-methylthiopentane
SYNONYMS - 1-phospho-2,3-diketo-5-methylthiopentane
SYNONYMS - DKM-1-P
SYNONYMS - 2,3-diketo-5-methylthio-1-phosphopentane
SYNONYMS - 2,3-diketo-5-methylthiopentyl-1-phosphate
//
UNIQUE-ID - PURINE
TYPES - Compounds
COMMON-NAME - purine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 4)
DBLINKS - (LIGAND-CPD "C00465" NIL |taltman| 3452530701 NIL NIL)
DBLINKS - (CHEBI "17258" NIL |taltman| 3452438186 NIL NIL)
DBLINKS - (PUBCHEM "1044" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (NCI "753")
DBLINKS - (CAS "120-73-0")
INCHI - InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
MOLECULAR-WEIGHT - 120.113
MONOISOTOPIC-MW - 120.0435961492
SMILES - C12(C=NC=NC(NC=N1)=2)
//
UNIQUE-ID - CPD-4211
TYPES - Compounds
COMMON-NAME - dimethylallyl-PP
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD C02742 NIL |christ| 3315860609 NIL NIL)
DBLINKS - (CAS 358-71-4 NIL |christ| 3315860609 NIL NIL)
DBLINKS - (CAS "358-72-5")
DBLINKS - (LIGAND-CPD "C00235" NIL |keseler| 3341251295 NIL NIL)
DBLINKS - (CAS "358-71-4" NIL |keseler| 3341251295 NIL NIL)
MOLECULAR-WEIGHT - 246.093
MONOISOTOPIC-MW - 246.0058257599
SMILES - O(P(OP(O)(O)=O)(O)=O)CC=C(C)C
SYNONYMS - delta2-isopentenyl-diphosphate
SYNONYMS - delta-prenyl diphosphate
SYNONYMS - prenyl-diphosphate
SYNONYMS - δ-prenyl diphosphate
SYNONYMS - δ2-isopentenyl-diphosphate
SYNONYMS - 2-isopentenyl diphosphate
SYNONYMS - prenyl diphosphate
SYNONYMS - DMAPP
SYNONYMS - DPP
SYNONYMS - dimethylallyl-diphosphate
SYNONYMS - di-CH3-allyl-PPi
SYNONYMS - dimethylallyl-PP
SYNONYMS - dimethylallyl-PPi
SYNONYMS - DMPP
//
UNIQUE-ID - 2-KETO-3-METHYL-VALERATE
TYPES - Compounds
COMMON-NAME - 2-keto-3-methyl-valerate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00671" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "1460-34-0")
MOLECULAR-WEIGHT - 130.143
MONOISOTOPIC-MW - 130.0629941873
SMILES - CCC(C(C(O)=O)=O)C
SYNONYMS - (3S)-3-Methyl-2-oxopentanoate
SYNONYMS - α-keto-methylvalerate
SYNONYMS - 2-oxo-3-methylvalerate
SYNONYMS - (S)-2-oxo-3-methylpentanoate
SYNONYMS - (S)-3-methyl-2-oxopentanoate
SYNONYMS - 2-oxo-3-methylpentanoate
SYNONYMS - 3-methyl-2-oxopentanoate
SYNONYMS - α-keto-β-methyl-valerate
//
UNIQUE-ID - CPD-385
TYPES - Compounds
COMMON-NAME - 1,2-benzoquinone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CHEBI "17253" NIL |taltman| 3452363512 NIL NIL)
DBLINKS - (PUBCHEM "11421" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C02351" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
MOLECULAR-WEIGHT - 108.096
MONOISOTOPIC-MW - 108.0211293726
SMILES - C1(C(C(C=CC=1)=O)=O)
//
UNIQUE-ID - NN-DIMETHYLANILINE-N-OXIDE
TYPES - Compounds
COMMON-NAME - nn-dimethylaniline-n-oxide
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 137.181
MONOISOTOPIC-MW - 137.0840639804
SMILES - CN(C)(=O)c1(ccccc1)
//
UNIQUE-ID - MALTOPENTAOSE
TYPES - Compounds
COMMON-NAME - maltopentaose
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 52)
CHEMICAL-FORMULA - (O 26)
MOLECULAR-WEIGHT - 828.725
MONOISOTOPIC-MW - 828.2746818438
SMILES - C1(OC(C(C(C1OC2(C(C(C(C(O2)CO)OC3(C(C(C(C(O3)CO)O)O)O))O)O))O)O)OC4(C(OC(C(C4O)O)OC5(C(OC(C(C5O)O)O)CO))CO))CO
//
UNIQUE-ID - CPD-1282
TYPES - Compounds
COMMON-NAME - CoB-CoM heterodisulfide
ATOM-CHARGES - (27 -1)
ATOM-CHARGES - (11 -1)
ATOM-CHARGES - (10 -1)
ATOM-CHARGES - (8 -1)
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 3)
DBLINKS - (PUBCHEM "25246009" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C04832" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1
MOLECULAR-WEIGHT - 479.471
MONOISOTOPIC-MW - 483.0456446408
SMILES - C(NC(CCCCCCSSCCS(=O)(=O)[O-])=O)(C(=O)[O-])C(C)OP([O-])(=O)[O-]
SYNONYMS - CoB-S-S-CoM
SYNONYMS - Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide
SYNONYMS - Coenzyme M-HTP heterodisulfide
SYNONYMS - N-{7-[(2-sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine
//
UNIQUE-ID - 5-OXOPROLINE
TYPES - Compounds
COMMON-NAME - 5-oxoproline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C02238" NIL |kaipa| 3311532629 NIL NIL)
DBLINKS - (LIGAND-CPD "C01879" NIL |sreddy| 3295209442 NIL NIL)
DBLINKS - (CAS "98-79-3")
MOLECULAR-WEIGHT - 129.115
MONOISOTOPIC-MW - 129.0425930962
SMILES - N1(C(CCC1=O)C(=O)O)
SYNONYMS - L-5-pyrrolidone-2-carboxylic acid
SYNONYMS - L-pyroglutamic acid
SYNONYMS - 5-oxo-L-proline
SYNONYMS - pyroglutamic acid
SYNONYMS - pyroglutamate
SYNONYMS - 5-pyrrolidone-2-carboxylic acid
//
UNIQUE-ID - IMIDAZOLE-ACETOL-P
TYPES - Compounds
COMMON-NAME - imidazole acetol-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01267" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "99979-59-6")
MOLECULAR-WEIGHT - 220.121
MONOISOTOPIC-MW - 220.0249079198
SMILES - c1(n(cnc1CC(COP(O)(=O)O)=O)[H])
SYNONYMS - imidazole acetol-P
SYNONYMS - 3-(imidazol-4-yl)-2-oxopropyl phosphate
//
UNIQUE-ID - HYDROXY-METHYL-BUTENYL-DIP
TYPES - Compounds
COMMON-NAME - 1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C11811" NIL |kr| 3346617698 NIL NIL)
MOLECULAR-WEIGHT - 262.093
MONOISOTOPIC-MW - 262.000740382
SMILES - P(OP(O)(=O)O)(=O)(O)OCC=C(C)CO
SYNONYMS - HMBDP
SYNONYMS - (E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate
//
UNIQUE-ID - CPD-560
TYPES - Compounds
COMMON-NAME - 5-methylthioribose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C03089" NIL |keseler| 3342280718 NIL NIL)
DBLINKS - (PUBCHEM "494" NIL |keseler| 3342280718 NIL NIL)
MOLECULAR-WEIGHT - 180.218
MONOISOTOPIC-MW - 180.04562956360002
SMILES - C1(C(OC(C1O)CSC)O)O
SYNONYMS - S5-methyl-5-thio-D-ribose
SYNONYMS - 5-methylthio-D-ribose
SYNONYMS - MTR
SYNONYMS - S-methyl-5-thio-D-ribose
//
UNIQUE-ID - HYDROGEN-PEROXIDE
TYPES - Compounds
COMMON-NAME - H2O2
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00027" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "7722-84-1")
MOLECULAR-WEIGHT - 34.015
MONOISOTOPIC-MW - 34.0054793084
SMILES - OO
SYNONYMS - hydroperoxide
SYNONYMS - perhydrol
SYNONYMS - hydrogen peroxide
//
UNIQUE-ID - AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE
TYPES - Compounds
COMMON-NAME - 6-hydroxymethyl-dihydropterin
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 195.18
MONOISOTOPIC-MW - 195.0756245591
SMILES - C1(Nc2(c(N=C1CO)c(nc(n2)N)O))
SYNONYMS - dihydropterin-CH2OH
SYNONYMS - 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine
//
UNIQUE-ID - OCTANOL
TYPES - Compounds
COMMON-NAME - octanol
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "111-87-5")
MOLECULAR-WEIGHT - 130.23
MONOISOTOPIC-MW - 130.1357651999
SMILES - C(CCCCO)CCC
SYNONYMS - 1-octanol
SYNONYMS - caprylic alcohol
SYNONYMS - N-octanol
SYNONYMS - octanol
SYNONYMS - octyl-alcohol
SYNONYMS - N-octyl-alcohol
//
UNIQUE-ID - DIMETHYL-D-RIBITYL-LUMAZINE
TYPES - Compounds
COMMON-NAME - 6,7-dimethyl-8-(1-D-ribityl)lumazine
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C04332" NIL |kr| 3346617698 NIL NIL)
MOLECULAR-WEIGHT - 326.308
MONOISOTOPIC-MW - 326.1226343312
SMILES - C2(C)(=C(C)N=C1(C(=NC(NC(=O)1)=O)N(CC(O)C(O)C(O)CO)2))
//
UNIQUE-ID - CPD-7995
TYPES - Compounds
COMMON-NAME - hygrine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 141.213
MONOISOTOPIC-MW - 141.1153641088
SMILES - C1(N(CCC1)C)CC(C)=O
//
UNIQUE-ID - ALLANTOATE
TYPES - Compounds
COMMON-NAME - allantoate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00499" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "99-16-1")
MOLECULAR-WEIGHT - 176.132
MONOISOTOPIC-MW - 176.054554766
SMILES - O=C(NC(C(=O)O)NC(=O)N)N
SYSTEMATIC-NAME - acetic acid, bis((aminocarbonyl)amino)-
//
UNIQUE-ID - CPD1F-462
TYPES - Compounds
COMMON-NAME - kaempferol-3-rhamnoside-7-rhamnoside
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 14)
COMMENT - This compound has been described in Arabidopsis |CITS: [10514319]| .
/The biosynthetic steps are inferred and may not occur in the order displayed.
DBLINKS - (PUBCHEM "12305419" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1
MOLECULAR-WEIGHT - 578.526
MONOISOTOPIC-MW - 578.1635556724
SMILES - O2(C4(C(C(=O)C(=C(C1(=CC=C(O)C=C1))2)OC3(OC(C(C(C3O)O)O)C))=C(C=C(C=4)OC5(C(C(C(C(O5)C)O)O)O))O))
SYNONYMS - kaempferol-3-O-rhamnopyranoside-7-O-rhamnopyranoside
//
UNIQUE-ID - CPD-69
TYPES - Compounds
COMMON-NAME - cyanate
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C01417" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "420-05-3")
MOLECULAR-WEIGHT - 43.025
MONOISOTOPIC-MW - 43.0058136594
SMILES - C(O)#N
SYNONYMS - cyanic acid
SYNONYMS - hydrogen cyanate
//
UNIQUE-ID - BILIVERDINE
TYPES - Compounds
COMMON-NAME - biliverdin
ATOM-CHARGES - (43 -1)
ATOM-CHARGES - (40 -1)
CHEMICAL-FORMULA - (C 33)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 580.639
MONOISOTOPIC-MW - 581.2400098127
SMILES - C1(=C(C(NC1=Cc2(c(c(c(n2)C=C3(N=C(C(=C3CCC(=O)[O-])C)C=C4(NC(C(=C4C)C=C)=O)))CCC(=O)[O-])C))=O)C)C=C
SYNONYMS - dehydrobilirubin
SYNONYMS - uteroverdine
SYNONYMS - biliverdine
SYNONYMS - biliverdin-IX-α
//
UNIQUE-ID - CPD-464
TYPES - Compounds
COMMON-NAME - prephytoene diphosphate
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 68)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 722.92
MONOISOTOPIC-MW - 722.4440275575
SMILES - C(C1(C([H])(C1(COP(OP(=O)(O)O)(O)=O)[H])C=C(C)CCC=C(CCC=C(C)CCC=C(C)C)C)C)CC=C(CCC=C(CCC=C(C)C)C)C
//
UNIQUE-ID - 3-UREIDO-PROPIONATE
TYPES - Compounds
COMMON-NAME - 3-ureidopropionate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 132.119
MONOISOTOPIC-MW - 132.0534921335
SMILES - C(NC(=O)N)CC(O)=O
SYNONYMS - 3-Ureidopropanoate
SYNONYMS - β-Ureidopropionic acid
SYNONYMS - N-Carbamoyl-β-alanine
//
UNIQUE-ID - S-NORCOCLAURINE
TYPES - Compounds
COMMON-NAME - (S)-norcoclaurine
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 271.315
MONOISOTOPIC-MW - 271.12084341720004
SMILES - Oc3(ccc(CC1(c2(c(CCN1)cc(c(c2)O)O))[H])cc3)
SYNONYMS - 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol
//
UNIQUE-ID - ALLANTOIN
TYPES - Compounds
COMMON-NAME - allantoin
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C01551" NIL |kaipa| 3311532631 NIL NIL)
DBLINKS - (CAS "97-59-6")
MOLECULAR-WEIGHT - 158.116
MONOISOTOPIC-MW - 158.0439900797
SMILES - O=C1(NC(NC(=O)N)C(=O)N1)
//
UNIQUE-ID - LIPID
TYPES - Compounds
COMMON-NAME - lipid
DBLINKS - (LIGAND-CPD "C01356" NIL |qwan| 3371844640 NIL NIL)
//
UNIQUE-ID - ALLYSINE
TYPES - Compounds
COMMON-NAME - 2-aminoadipate-6-semialdehyde
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "1962-83-0")
MOLECULAR-WEIGHT - 145.158
MONOISOTOPIC-MW - 145.0738932246
SMILES - C(C(N)C(=O)O)CCC=O
SYNONYMS - L-2-aminoadipate 6-semialdehyde
SYNONYMS - 2-aminoadipate 6-semialdehyde
SYNONYMS - α-aminoadipate 6-semialdehyde
SYNONYMS - 2-aminoadipate semialdehyde
SYNONYMS - allysine
SYSTEMATIC-NAME - hexanedioic acid, 2-amino-, semialdhyde
//
UNIQUE-ID - CPD-4609
TYPES - Compounds
COMMON-NAME - kinetin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 215.214
MONOISOTOPIC-MW - 215.080709937
SMILES - c1(c2(c(ncn1)N=CN2))NCc3(ccco3)
//
UNIQUE-ID - H2CO3
TYPES - Compounds
COMMON-NAME - H2CO3
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "463-79-6")
MOLECULAR-WEIGHT - 62.025
MONOISOTOPIC-MW - 62.000393930499996
SMILES - C(O)(=O)O
SYNONYMS - carbonic acid
//
UNIQUE-ID - SHIKIMATE-5P
TYPES - Compounds
COMMON-NAME - shikimate-3-phosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03175" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 254.133
MONOISOTOPIC-MW - 254.01915383989999
SMILES - OC(C1(C([H])([H])C(O)(C([H])(O)C(C=1[H])([H])OP(=O)(O)O)[H]))=O
SYNONYMS - shikimate-5-phosphate
SYNONYMS - shikimate-5-P
SYNONYMS - 3-phosphoshikimate
SYNONYMS - 5-phosphoshikimate
SYNONYMS - shikimate-3-P
//
UNIQUE-ID - CPD-866
TYPES - Compounds
COMMON-NAME - 2-oxo-Δ3-4,5,5-trimethylcyclopentenylacetate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (UM-BBD-CPD "c0410" NIL |kawakami| 3278362363 NIL NIL)
MOLECULAR-WEIGHT - 182.219
MONOISOTOPIC-MW - 182.09429431569998
SMILES - C1(C(C(C(C=1)=O)CC(=O)O)(C)C)(C)
SYNONYMS - 2-oxo-δ3-4,5,5-trimethylcyclopentenylacetate
//
UNIQUE-ID - CPD-406
TYPES - Compounds
COMMON-NAME - N-methylethanolamine phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 155.09
MONOISOTOPIC-MW - 155.03474432459998
SMILES - OP(OCCNC)(=O)O
SYNONYMS - P-MME
//
UNIQUE-ID - CPD-868
TYPES - Compounds
COMMON-NAME - 5-hydroxy-3,4,4-trimethyl-Δ2-pimelyl-CoA-Δ-lactone
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 947.737
MONOISOTOPIC-MW - 947.1938526171
SMILES - Nc3(c4(ncn(C1(C(O)C(C(O1)COP(O)(=O)OP(=O)(O)OCC(C(C(=O)NCCC(NCCSC(=O)CC2(C(C)(C)C(C)=CC(=O)O2))=O)O)(C)C)OP(O)(O)=O))c(ncn3)4))
SUPERATOMS - COA-GROUP
SYNONYMS - 5-hydroxy-3,4,4-trimethyl-δ2-pimelyl-CoA-δ-lactone
//
UNIQUE-ID - 5-HYDROXYINDOLE_ACETALDEHYDE
TYPES - Compounds
COMMON-NAME - 5-hydroxyindole acetaldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CHEBI "50157" NIL |taltman| 3452362912 NIL NIL)
DBLINKS - (PUBCHEM "74688" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C05634" NIL |kr| 3410284650 NIL NIL)
INCHI - InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
MOLECULAR-WEIGHT - 175.187
MONOISOTOPIC-MW - 175.0633285383
SMILES - C2(C=C1(C(CC=O)=CNC1=CC=2))O
//
UNIQUE-ID - CARBON-DIOXIDE
TYPES - Compounds
COMMON-NAME - CO2
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00011" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "124-38-9")
MOLECULAR-WEIGHT - 44.01
MONOISOTOPIC-MW - 43.989829244199996
SMILES - C(=O)=O
SYNONYMS - carbonic anhydride
SYNONYMS - carbonic acid gas
SYNONYMS - carbon dioxide
//
UNIQUE-ID - CARBAMOYL-P
TYPES - Compounds
COMMON-NAME - carbamoyl-phosphate
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00169" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "590-55-6")
MOLECULAR-WEIGHT - 141.02
MONOISOTOPIC-MW - 140.9827087541
SMILES - NC(OP(O)(=O)O)=O
SYNONYMS - carbamoyl-P
SYNONYMS - carbamyl-phosphate
//
UNIQUE-ID - CPD-4604
TYPES - Compounds
COMMON-NAME - benzyladenine
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 5)
MOLECULAR-WEIGHT - 225.252
MONOISOTOPIC-MW - 225.1014453791
SMILES - c1(c2(c(ncn1)NC=N2))NCc3(ccccc3)
//
UNIQUE-ID - L-DEHYDRO-ASCORBATE
TYPES - Compounds
COMMON-NAME - L-dehydro-ascorbate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 174.11
MONOISOTOPIC-MW - 174.0164379252
SMILES - C1(OC(C(=O)C(=O)1)C(CO)O)(=O)
SYNONYMS - dehydroascorbate
//
UNIQUE-ID - CPD-8622
TYPES - Compounds
COMMON-NAME - β-D-glucuronosyl-(1->3)-β-D-galactosyl-(1->3)-β-D-galactosyl-(1->4)-β-D-xylosyl-proteoglycan
//
UNIQUE-ID - GLUTAMATE-1-SEMIALDEHYDE
TYPES - Compounds
COMMON-NAME - glutamate-1-semialdehyde
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C03741" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 131.131
MONOISOTOPIC-MW - 131.0582431604
SMILES - C(C(CCC(O)=O)N)(=O)[H]
SYNONYMS - (S)-4-amino-5-oxopentanoate
SYNONYMS - L-Glutamate 1-semialdehyde
//
UNIQUE-ID - PYRROLINE-HYDROXY-CARBOXYLATE
TYPES - Compounds
COMMON-NAME - pyrroline-hydroxy-carboxylate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 129.115
MONOISOTOPIC-MW - 129.0425930962
SMILES - OC(=O)C1(CC(C=N1)O)
SYNONYMS - L-Δ1-pyrroline 3-hydroxy-5-carboxylate
//
UNIQUE-ID - L-IDONATE
TYPES - Compounds
COMMON-NAME - L-idonate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C00770" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "1114-17-6")
MOLECULAR-WEIGHT - 196.157
MONOISOTOPIC-MW - 196.0583027399
SMILES - OC(C(C(C(O)=O)O)O)C(CO)O
SYNONYMS - L-idonic acid
//
UNIQUE-ID - CPD-5804
TYPES - Compounds
COMMON-NAME - p-aminobenzoate-β-D-glucopyranosyl ester
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 299.28
MONOISOTOPIC-MW - 299.1005019056
SMILES - C(OC1(C(O)C(O)C(O)C(CO)O1))(=O)c2(ccc(N)cc2)
SYNONYMS - p-PAPA-Glc
//
UNIQUE-ID - METHIONYL-PEPTIDE
TYPES - Compounds
COMMON-NAME - methionyl peptide
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (R 3)
CHEMICAL-FORMULA - (S 1)
SMILES - CSCCC(N)C(=O)NC([R])C(=O)NC([R])C(=O)NC([R])C(=O)O
//
UNIQUE-ID - N-ALPHA-ACETYLORNITHINE
TYPES - Compounds
COMMON-NAME - N-acetyl-L-ornithine
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00437" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2185-16-2")
MOLECULAR-WEIGHT - 174.199
MONOISOTOPIC-MW - 174.1004423261
SMILES - CC(=O)NC(CCCN)C(=O)O
SYNONYMS - N2-acetyl-ornithine
SYNONYMS - N-α-acetylornithine
SYNONYMS - N-acetylornithine
SYNONYMS - acetylornithine
SYNONYMS - N2-acetyl-L-ornithine
//
UNIQUE-ID - CPD-597
TYPES - Compounds
COMMON-NAME - N-carbamoylputrescine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "6851-51-0")
MOLECULAR-WEIGHT - 131.177
MONOISOTOPIC-MW - 131.10586205500002
SMILES - C(CCCNC(N)=O)N
//
UNIQUE-ID - N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F
TYPES - Compounds
COMMON-NAME - N(4)-{N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,3)-[N-acetyl-β-D-glucosaminyl-(1,2)-α-D-mannosyl-(1,6)]-β-D-mannosyl-(1,4)-N-acetyl-β-D-glucosaminyl-(1,4)-[α-L-fucosyl-(1,3)]-N-acetyl-β-D-glucosaminyl}asparagine
CHEMICAL-FORMULA - (C 60)
CHEMICAL-FORMULA - (H 100)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 42)
MOLECULAR-WEIGHT - 1577.465
MONOISOTOPIC-MW - 1576.5873613694
SMILES - C(C(CC(NC8(OC(CO)C(OC6(OC(CO)C(OC5(OC(COC1(OC(CO)C(O)C(O)C1OC2(OC(CO)C(O)C(O)C(NC(C)=O)2)))C(O)C(OC4(OC(CO)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(NC(C)=O)3))4))C(O)5))C(O)C(NC(C)=O)6))C(OC7(OC(C(C(C7O)O)O)C))C(NC(C)=O)8))=O)N)(O)=O
//
UNIQUE-ID - CPD-7117
TYPES - Compounds
COMMON-NAME - delphinidin-3-O-β-D-glucoside
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (O 12)
MOLECULAR-WEIGHT - 465.39
MONOISOTOPIC-MW - 465.1033011393
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(cc(c(c(c4)O)O)O)))O)O)
SYNONYMS - delfinidin-3-O-glucoside
//
UNIQUE-ID - P-COUMAROYL-COA
TYPES - Compounds
COMMON-NAME - 4-coumaroyl-CoA
ATOM-CHARGES - (16 -1)
ATOM-CHARGES - (15 -1)
ATOM-CHARGES - (14 -1)
ATOM-CHARGES - (13 -1)
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00223" NIL |taltman| 3459474373 NIL NIL)
DBLINKS - (PUBCHEM "25244633" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (CHEBI "15499")
INCHI - InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+
MOLECULAR-WEIGHT - 909.648
MONOISOTOPIC-MW - 913.1519878024
SMILES - CC(C)(COP(=O)([O-])OP(=O)([O-])OCC3(OC(N2(C=NC1(C(N)=NC=NC=12)))C(O)C(OP(=O)([O-])[O-])3))C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC4(=CC=C(O)C=C4)
SUPERATOMS - COA-GROUP
SYNONYMS - p-coumaroyl-CoA
//
UNIQUE-ID - CPD-6641
TYPES - Compounds
COMMON-NAME - 2'-hydroxygenistein
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 286.24
MONOISOTOPIC-MW - 286.04773805359997
SMILES - C2(=O)(C(c1(c(O)cc(O)cc1))=COc3(cc(O)cc(O)c23))
SYNONYMS - 5,7,2',4'-tetrahydroxyisoflavone
//
UNIQUE-ID - CPD-444
TYPES - Compounds
COMMON-NAME - 5-methylthioribose-1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "440251" NIL |keseler| 3342292083 NIL NIL)
DBLINKS - (LIGAND-CPD "C04188" NIL |keseler| 3342292083 NIL NIL)
MOLECULAR-WEIGHT - 260.198
MONOISOTOPIC-MW - 260.011959972
SMILES - C1(C(OC(C1O)CSC)OP(O)(O)=O)O
SYNONYMS - S5-methyl-5-thio-D-ribose-1-phosphate
SYNONYMS - 5-methylthio-D-ribose-1-phosphate
SYNONYMS - 5-MTR-1-P
SYNONYMS - 1-phosphomethylthioribose
SYNONYMS - 1-phospho-5-S-methylthioribose
SYNONYMS - 1-PMTR
SYNONYMS - 1-phospho-5-S-methylthio-α-D-ribofuranoside
SYNONYMS - S-methyl-5-thio-α-D-ribose 1-phosphate
SYNONYMS - S-methyl-5-thio-D-ribose 1-phosphate
//
UNIQUE-ID - N-ACETYL-GLUTAMYL-P
TYPES - Compounds
COMMON-NAME - N-acetylglutamyl-phosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "440236" NIL |keseler| 3342465342 NIL NIL)
DBLINKS - (LIGAND-CPD "C04133" NIL |keseler| 3342465342 NIL NIL)
MOLECULAR-WEIGHT - 269.147
MONOISOTOPIC-MW - 269.0300528772
SMILES - O=P(O)(OC(=O)CCC(NC(C)=O)C(=O)O)O
SYNONYMS - N-Acetyl-L-glutamyl 5-phosphate
SYNONYMS - N-acetyl-L-glutamate-5-phosphate
SYNONYMS - N-acetyl-glutamyl-P
SYNONYMS - N-acetylglutamyl-P
SYNONYMS - N-acetyl-5-glutamyl phosphate
//
UNIQUE-ID - GLYCEROL-3P
TYPES - Compounds
COMMON-NAME - sn-glycerol-3-phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00093" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "57-03-4")
MOLECULAR-WEIGHT - 172.074
MONOISOTOPIC-MW - 172.01367453150002
PKA1 - 2.15
PKA2 - 7.2
SMILES - O=P(O)(O)OCC(O)CO
SYNONYMS - sn-glycerol-3-phosphate
SYNONYMS - α-glycerophosphoric acid
SYNONYMS - glycerol-3-P
SYNONYMS - glycerol-1-phosphate
SYNONYMS - α-glycerophosphate
SYNONYMS - D-glycerol-3-phosphate
SYNONYMS - rac-Glycerol 3-phosphate
SYNONYMS - glycerol-3-phosphate
//
UNIQUE-ID - CPD-4203
TYPES - Compounds
COMMON-NAME - isopentenyladenosine-5'-diphosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 495.322
MONOISOTOPIC-MW - 495.09201500529997
SMILES - O=P(OP(=O)(O)O)(OCC3(C(C(C(n2(c1(c(c(ncn1)NCC=C(C)C)nc2)))O3)O)O))O
SYNONYMS - iPDP
SYNONYMS - isopentenyladenosine riboside-5'-diphosphate
SYNONYMS - iPRDP
//
UNIQUE-ID - CPD-603
TYPES - Compounds
COMMON-NAME - 3-cyano-L-alanine
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (PUBCHEM "25203495" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C02512" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1
MOLECULAR-WEIGHT - 113.096
MONOISOTOPIC-MW - 114.0429274472
SMILES - NC(C(=O)[O-])CC#N
SYNONYMS - 3-cyanoalanine
SYNONYMS - L-3-Cyanoalanine
//
UNIQUE-ID - HISTIDINAL
TYPES - Compounds
COMMON-NAME - histidinal
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 139.157
MONOISOTOPIC-MW - 139.0745619266
SMILES - c1(c(CC(N)([H])C=O)ncn([H])1)
SYNONYMS - L-histidinal
//
UNIQUE-ID - 2K-ADIPATE
TYPES - Compounds
COMMON-NAME - α-ketoadipate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "3184-35-8")
MOLECULAR-WEIGHT - 160.126
MONOISOTOPIC-MW - 160.0371733673
SMILES - C(CC(=O)C(=O)O)CC(=O)O
SYNONYMS - 2-ketoadipate
SYNONYMS - 2-oxoadipate
SYNONYMS - 2-keto-adipate
SYNONYMS - 2-oxohexanedionic acid
//
UNIQUE-ID - CPD-55
TYPES - Compounds
COMMON-NAME - octadecanal
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "638-66-4")
MOLECULAR-WEIGHT - 268.482
MONOISOTOPIC-MW - 268.2766157777
SMILES - C(CCCCCCCC=O)CCCCCCCCC
//
UNIQUE-ID - CPD-3521
TYPES - Compounds
COMMON-NAME - prunetin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 284.268
MONOISOTOPIC-MW - 284.0684734957
SMILES - O3(c1(c(c(O)cc(OC)c1)C(C(c2(ccc(O)cc2))=C3)=O))
//
UNIQUE-ID - CPD-174
TYPES - Compounds
COMMON-NAME - O-β-D-xylosylzeatin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 351.361
MONOISOTOPIC-MW - 351.15426881059994
SMILES - [H]C(CNc2(ncnc1(c(ncn([H])1)2)))=C(C)COC3(OCC(O)C(O)C(O)3)
//
UNIQUE-ID - CPD-3482
TYPES - Compounds
COMMON-NAME - erythrohydrobupropion
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 241.76
MONOISOTOPIC-MW - 241.1233419793
SMILES - CC(NC(C)(C)C)C(O)c1(cccc(Cl)c1)
//
UNIQUE-ID - CPD-423
TYPES - Compounds
COMMON-NAME - N-Benzoylanthranilate
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "579-93-1")
MOLECULAR-WEIGHT - 241.246
MONOISOTOPIC-MW - 241.0738932246
SMILES - c1(c(c(ccc1)NC(=O)c2(ccccc2))C(O)=O)
//
UNIQUE-ID - SHIKIMATE
TYPES - Compounds
COMMON-NAME - shikimate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00493" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "138-59-0")
MOLECULAR-WEIGHT - 174.153
MONOISOTOPIC-MW - 174.0528234315
SMILES - O=C(C1(C([H])(C(C(O)([H])C(O)(C=1[H])[H])(O)[H])[H]))O
SYNONYMS - shikimic acid
SYSTEMATIC-NAME - 1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-
//
UNIQUE-ID - CANAVANINOSUCCINATE
TYPES - Compounds
COMMON-NAME - canavaninosuccinate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 292.248
MONOISOTOPIC-MW - 292.10189888909997
SMILES - C(CCONC(=N)NC(CC(=O)O)C(=O)O)(C(O)=O)N
//
UNIQUE-ID - CPD-6992
TYPES - Compounds
COMMON-NAME - (2R,3R)-pinobanksin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 272.257
MONOISOTOPIC-MW - 272.0684734957
SMILES - c1(c(cc(c2(c1OC(C(C2=O)O)c3(ccccc3)))O)O)
//
UNIQUE-ID - CPD-3194
TYPES - Compounds
COMMON-NAME - 4-(3-pyridyl)-3-butenoate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 163.176
MONOISOTOPIC-MW - 163.0633285383
SMILES - O=C(O)CC=Cc1(cccnc1)
SYNONYMS - 4-(3-pyridyl)-3-butenoic acid
//
UNIQUE-ID - DIHYDRO-DIOH-BENZOATE
TYPES - Compounds
COMMON-NAME - 2,3-dihydro-2,3-dihydroxybenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C04171" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 156.138
MONOISOTOPIC-MW - 156.0422587452
SMILES - C1(=C(C(C(C=C1)O)O)C(O)=O)
SYNONYMS - 2,3-Dihydroxy-2,3-dihydrobenzoate
//
UNIQUE-ID - FERULIC-ACID
TYPES - Compounds
COMMON-NAME - ferulate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "1135-24-6")
DBLINKS - (LIGAND-CPD "C01494" NIL |sreddy| 3298656357 NIL NIL)
MOLECULAR-WEIGHT - 194.187
MONOISOTOPIC-MW - 194.05790880939998
SMILES - COc1(c(ccc(c1)C=CC(O)=O)O)
SYNONYMS - ferulate
SYNONYMS - ferulic acid
SYNONYMS - 3-methoxy-4-hydroxycinnamic acid
SYNONYMS - caffeic acid 3-methyl ether
SYNONYMS - 4-hydroxy-3-methoxycinnamic acid
SYNONYMS - 3-methoxy-4-hydroxy-trans-cinnamate
//
UNIQUE-ID - CPD-296
TYPES - Compounds
COMMON-NAME - dihydrolipoate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (CAS "462-20-4")
MOLECULAR-WEIGHT - 208.333
MONOISOTOPIC-MW - 208.05917113779998
SMILES - C(S)CC(S)CCCCC(=O)O
SYNONYMS - Dihydrolipoic acid
SYNONYMS - Dihydrothioctic acid
SYNONYMS - DHLP
//
UNIQUE-ID - DIHYDRONEOPTERIN-P3
TYPES - Compounds
COMMON-NAME - 7,8-dihydroneopterin 3'-triphosphate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C04895" NIL |kawakami| 3292252378 NIL NIL)
MOLECULAR-WEIGHT - 494.164
MONOISOTOPIC-MW - 493.9879201248
SMILES - Nc2(nc1(NCC(=Nc1c(=O)n2)C(O)C(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O))
SYNONYMS - 6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin
SYNONYMS - 6-[(1S,2R)-1,2-dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin
SYNONYMS - 6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate
SYNONYMS - H2NTP
SYNONYMS - 2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate
SYNONYMS - dihydroneopterin triphosphate
//
UNIQUE-ID - CPD-3186
TYPES - Compounds
COMMON-NAME - nicotine-Δ1'5'-iminium ion
ATOM-CHARGES - (12 1)
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 161.226
MONOISOTOPIC-MW - 161.1078734277
SMILES - [H]C1(CCC=[N+](C)1)(c2(cccnc2))
SYNONYMS - nicotine imine
SYNONYMS - (S)-1-(methylene-11C)-2-(3-pyridinyl)pyrrolidinium
SYNONYMS - 11C-nicotine imine
SYNONYMS - nicotine iminium
SYNONYMS - pyrrolidium, 1-(methylene-11C)-2-(3-pyridinyl)-, (S)-
//
UNIQUE-ID - BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINYL-
TYPES - Compounds
COMMON-NAME - β-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl-R
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C00694" NIL |sreddy| 3299012463 NIL NIL)
SMILES - CC(=O)NC2(C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))C(CO)OC(O[R])2)
//
UNIQUE-ID - CPD-1242
TYPES - Compounds
COMMON-NAME - 3-keto-β-D-galactose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 178.141
MONOISOTOPIC-MW - 178.0477380536
SMILES - OC1(OC(C(C(C1O)=O)O)CO)
SYNONYMS - 3-dehydro-β-D-galactose
//
UNIQUE-ID - DIHYDROXYNAPHTHOATE
TYPES - Compounds
COMMON-NAME - 1,4-dihydroxy-2-naphthoate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C03657" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 204.182
MONOISOTOPIC-MW - 204.0422587452
SMILES - c2(ccc1(c(cc(c(c1c2)O)C(=O)O)O))
SYNONYMS - DHNA
//
UNIQUE-ID - CARBON-MONOXIDE
TYPES - Compounds
COMMON-NAME - CO
ATOM-CHARGES - (2 -1)
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "630-08-0")
MOLECULAR-WEIGHT - 28.01
MONOISOTOPIC-MW - 29.0027396542
SMILES - [O+]#[C-]
SYNONYMS - carbon monoxide
SYNONYMS - carbon monooxide
//
UNIQUE-ID - CPD-3441
TYPES - Compounds
COMMON-NAME - 7,2'-dihydroxy-4'-methoxy-isoflavanol
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 288.299
MONOISOTOPIC-MW - 288.0997736241
SMILES - c1(c(ccc2(c1OCC(C2(O)[H])([H])c3(ccc(cc3O)OC)))O)
SYNONYMS - DMI
//
UNIQUE-ID - CPD-330
TYPES - Compounds
COMMON-NAME - L-galactono-1,4-lactone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "1668-08-2")
MOLECULAR-WEIGHT - 178.141
MONOISOTOPIC-MW - 178.0477380536
SMILES - C1(C(C(C(O1)=O)O)O)C(CO)O
SYNONYMS - L-galactono-γ-lactone
//
UNIQUE-ID - ALPHA-L-FUCOSYL-12-BETA-D-GALACTOSYL-R
TYPES - Compounds
COMMON-NAME - α-L-fucosyl-1,2-β-D-galactosyl-R
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (R 1)
SMILES - CC2(OC(OC1(C(O)C(O)C(CO)OC(O[R])1))C(O)C(O)C(O)2)
//
UNIQUE-ID - EPYRIDALDOX
TYPES - Compounds
COMMON-NAME - E-pyridine-3-aldoxime
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 122.126
MONOISOTOPIC-MW - 122.04801282509999
SMILES - N(O)=CC1(=CC=CN=C1)
//
UNIQUE-ID - 5-AMINO-LEVULINATE
TYPES - Compounds
COMMON-NAME - 5-amino-levulinate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "5451-09-2" NIL |hopkinso| 3312056921 NIL NIL)
DBLINKS - (PUBCHEM "137" NIL |keseler| 3342477067 NIL NIL)
DBLINKS - (LIGAND-CPD "C00430" NIL |keseler| 3342477067 NIL NIL)
DBLINKS - (CAS "106-60-5")
MOLECULAR-WEIGHT - 131.131
MONOISOTOPIC-MW - 131.0582431604
SMILES - NCC(CCC(O)=O)=O
SYNONYMS - 5-Amino-4-oxopentanoate
SYNONYMS - 5-amino-4-oxo-pentanoic acid
SYNONYMS - 5-amino-levulinic acid
SYNONYMS - 5-amino-4-oxopentanoic acid
SYNONYMS - γ-aminolevulinic acid
SYNONYMS - 5-aminolevulinic acid
SYNONYMS - 5-aminolevulinate
SYNONYMS - ALA
SYNONYMS - δ-aminolevulinic acid
SYSTEMATIC-NAME - Pentanoic acid, 5-amino-4-oxo-
//
UNIQUE-ID - INDOLEYL-CPD
TYPES - Compounds
COMMON-NAME - indole-3-acetonitrile
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 156.187
MONOISOTOPIC-MW - 156.06874826720002
SMILES - c1(c(c2(ccccc(n1[H])2))CC#N)
SYNONYMS - indole-3-ylacetonitrile
SYNONYMS - 3-indoleacetonitrile
SYNONYMS - (indole-3-yl)acetonitrile
//
UNIQUE-ID - DEHYDROQUINATE
TYPES - Compounds
COMMON-NAME - 3-dehydroquinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00944" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "10534-44-8")
MOLECULAR-WEIGHT - 190.152
MONOISOTOPIC-MW - 190.0477380536
SMILES - [H]C1(C(C(O)(C([H])(O)C([H])([H])C(C(O)=O)1O)[H])=O)([H])
SYNONYMS - 3-dehydroquinic acid
SYNONYMS - 5-dehydroquinic acid
SYNONYMS - 5-dehydroquinate
SYNONYMS - 5-de-H-quinate
//
UNIQUE-ID - INDOLE-3-GLYCOL
TYPES - Compounds
COMMON-NAME - indole-3-glycol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 177.202
MONOISOTOPIC-MW - 177.0789786025
SMILES - [H]n2(cc(c1(ccccc12))C(O)CO)
//
UNIQUE-ID - INDOLE-3-KETOL
TYPES - Compounds
COMMON-NAME - indole-3-ketol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 175.187
MONOISOTOPIC-MW - 175.0633285383
SMILES - [H]n2(cc(C(=O)CO)c1(ccccc12))
//
UNIQUE-ID - CPD-468
TYPES - Compounds
COMMON-NAME - α-aminoadipate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "542-32-5")
MOLECULAR-WEIGHT - 161.157
MONOISOTOPIC-MW - 161.0688078467
SMILES - NC(CCCC(O)=O)C(O)=O
SYNONYMS - 2-aminoadipic acid
SYNONYMS - hexanedioic acid, 2-amino-
SYNONYMS - 2-aminoadipate
SYNONYMS - L-α-aminoadipate
SYNONYMS - L-α-aminoadipic acid
SYNONYMS - L-2-aminoadipic acid
SYNONYMS - L-2-aminoadipate
SYSTEMATIC-NAME - hexanedioic acid, 2-amino-
//
UNIQUE-ID - PHOSPHORYL-CHOLINE
TYPES - Compounds
COMMON-NAME - phosphoryl-choline
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "107-73-3")
MOLECULAR-WEIGHT - 184.152
MONOISOTOPIC-MW - 184.0738694851
SMILES - [N+](CCOP(O)(O)=O)(C)(C)C
SYNONYMS - choline phosphate
SYNONYMS - phosphocholine
SYNONYMS - N-Trimethyl-2-aminoethylphosphonate
SYNONYMS - O-Phosphocholine
//
UNIQUE-ID - UREA
TYPES - Compounds
COMMON-NAME - urea
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00086" NIL |kaipa| 3311532628 NIL NIL)
DBLINKS - (CAS "57-13-6")
MOLECULAR-WEIGHT - 60.055
MONOISOTOPIC-MW - 60.0323627609
SMILES - C(=O)(N)N
SYNONYMS - bromisovalum
SYNONYMS - carmol
SYNONYMS - basodexan
SYNONYMS - carbamide
//
UNIQUE-ID - CPD-865
TYPES - Compounds
COMMON-NAME - 5-oxo-1,2-campholide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 182.219
MONOISOTOPIC-MW - 182.09429431569998
SMILES - CC12(C(C)(C(CC(=O)O1)C(=O)C2)C)
//
UNIQUE-ID - CPD-6993
TYPES - Compounds
COMMON-NAME - pinocembrin chalcone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 256.257
MONOISOTOPIC-MW - 256.0735588736
SMILES - c1(c(cc(c(c1O)C(C=Cc2(ccccc2))=O)O)O)
//
UNIQUE-ID - CPD-7033
TYPES - Compounds
COMMON-NAME - 2-methylbutanol
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 88.149
MONOISOTOPIC-MW - 88.0888150073
SMILES - CCC(CO)C
SYNONYMS - active amyl alcohol
SYNONYMS - 2-methyl-n-butanol
SYNONYMS - 2-methylbutyl alcohol
SYNONYMS - sec-butylcarbinol
//
UNIQUE-ID - CIS-ACONITATE
TYPES - Compounds
COMMON-NAME - cis-aconitate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "585-84-2")
MOLECULAR-WEIGHT - 174.11
MONOISOTOPIC-MW - 174.0164379252
SMILES - O=C(C=C(C(O)=O)CC(=O)O)O
//
UNIQUE-ID - CPD-688
TYPES - Compounds
COMMON-NAME - hydrogenobyrinate a,c-diamide
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 62)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 12)
MOLECULAR-WEIGHT - 879.018
MONOISOTOPIC-MW - 878.4425714866
SMILES - C3(C)(=C1(C(C(CCC(=O)O)C(=N1)C=C2(C(C)(C)C(CCC(=O)O)C(=N2)C(=C5(C(C(C(C4(N=C3C(CCC(O)=O)C(CC(=O)N)(C)4)C)(N5)[H])CC(=O)O)(C)CCC(=O)O))C))(CC(=O)N)C))
SYNONYMS - hydrogenobyrinic acid a,c-diamide
//
UNIQUE-ID - CPD-6721
TYPES - Compounds
COMMON-NAME - lupiwighteone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 338.359
MONOISOTOPIC-MW - 338.1154236883
SMILES - c1(ccc(O)cc1)C2(C(c3(c(OC=2)c(c(cc3O)O)CC=C(C)C))=O)
SYNONYMS - 8-prenyl-5,7,4'-trihydroxyisoflavone
//
UNIQUE-ID - CPD-8578
TYPES - Compounds
COMMON-NAME - histone-L-lysine
DBLINKS - (LIGAND-CPD "C02415" NIL |qwan| 3371402025 NIL NIL)
//
UNIQUE-ID - CPD-6955
TYPES - Compounds
COMMON-NAME - p-coumaroyltriacetic acid lactone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 272.257
MONOISOTOPIC-MW - 272.0684734957
SMILES - c2(cc(C=CC(=O)CC1(OC(=O)C=C(O)C=1))ccc(O)2)
SYNONYMS - p-coumaroyltriacetate lactone
//
UNIQUE-ID - CARBOXYMETHYL-HYDROXYPHENYLPROPCOA
TYPES - Compounds
COMMON-NAME - 2-carboxymethyl-3-hydroxyphenylpropionyl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 973.732
MONOISOTOPIC-MW - 973.1731171749999
SMILES - C(C(=O)NCCC(NCCSC(C(CC(O)=O)C(O)c1(ccccc1))=O)=O)(O)C(C)(C)COP(=O)(O)OP(O)(=O)OCC2(OC(C(O)C2OP(O)(=O)O)n3(c4(ncnc(c(nc3)4)N)))
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CPD-6997
TYPES - Compounds
COMMON-NAME - 2,6,7,4'-tetrahydroxyisoflavanone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 288.256
MONOISOTOPIC-MW - 288.0633881178
SMILES - c1(c(c(cc2(c1OC(C(C2=O)c3(ccc(cc3)O))O))O)O)
//
UNIQUE-ID - CPD-6954
TYPES - Compounds
COMMON-NAME - p-coumaroyltriacetate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 290.272
MONOISOTOPIC-MW - 290.079038182
SMILES - C(C=Cc1(ccc(cc1)O))(CC(CC(CC(O)=O)=O)=O)=O
SYNONYMS - p-coumaroyltriacetic acid
//
UNIQUE-ID - CHLOROPHYLL
TYPES - Compounds
COMMON-NAME - chlorophyll
DBLINKS - (LIGAND-CPD "C01793" NIL |sreddy| 3295718353 NIL NIL)
DBLINKS - (CAS "1406-65-1")
//
UNIQUE-ID - CPD-3191
TYPES - Compounds
COMMON-NAME - 4-oxo-4-(3-pyridyl)-N-methylbutanamide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 192.217
MONOISOTOPIC-MW - 192.0898776398
SMILES - CNC(=O)CCC(=O)c1(cccnc1)
SYNONYMS - 4-(3-pyridyl)-4-oxo-N-methylbutyramide
SYNONYMS - γ-(3-pyridyl)-γ-oxo-N-methylbutyramide
//
UNIQUE-ID - CPD-469
TYPES - Compounds
COMMON-NAME - N-acetyl-L-glutamate 5-semialdehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C01250" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 173.168
MONOISOTOPIC-MW - 173.0688078467
SMILES - N(C(CCC(=O)[H])C(O)=O)C(C)=O
SYNONYMS - N-acetylglutamate γ-semialdehyde
SYNONYMS - N-acetyl-L-glutamate-5-semialdehyde
SYNONYMS - N-acetyl-L-glutamate semialdehyde
SYNONYMS - N-acetylglutamate semialdehyde
SYNONYMS - 2-acetamido-5-oxopentanoate
//
UNIQUE-ID - CPD-83
TYPES - Compounds
COMMON-NAME - resveratrol
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 228.247
MONOISOTOPIC-MW - 228.07864425149998
SMILES - c1(c(cc(cc1C=Cc2(ccc(cc2)O))O)O)
SYNONYMS - 3,5,4'-trihydroxystilbene
//
UNIQUE-ID - CPD-6643
TYPES - Compounds
COMMON-NAME - phaseoluteone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 354.359
MONOISOTOPIC-MW - 354.1103383104
SMILES - C2(c1(c(O)c(CC=C(C)C)c(O)cc1))(=COc3(c(C(=O)2)c(O)cc(O)c3))
SYNONYMS - licoisoflavone A
SYNONYMS - 3'-prenyl-5,7,2',4'-tetrahydroxyisoflavone
//
UNIQUE-ID - 4-3-PYRIDYL-BUTANOATE
TYPES - Compounds
COMMON-NAME - 4-(3-pyridyl)-butanoate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 165.191
MONOISOTOPIC-MW - 165.0789786025
SMILES - O=C(O)CCCc1(cccnc1)
SYNONYMS - 4-(3-pyridyl)-butanoic acid
//
UNIQUE-ID - N2-SUCCINYLGLUTAMATE
TYPES - Compounds
COMMON-NAME - N2-succinylglutamate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (CAS "33981-72-5" NIL |kr| 3350173118 NIL NIL)
DBLINKS - (LIGAND-CPD "C05931" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 247.204
MONOISOTOPIC-MW - 247.06920177720002
SMILES - OC(CCC(NC(CCC(=O)O)C(=O)O)=O)=O
SYNONYMS - N2-Succinyl-L-glutamate
SYNONYMS - N2-succinylglutamatic acid
SYNONYMS - N2-succinylglutamic acid
//
UNIQUE-ID - CPD-577
TYPES - Compounds
COMMON-NAME - cyclohexane-1-carboxyl-CoA
ATOM-CHARGES - (44 -1)
ATOM-CHARGES - (31 -1)
ATOM-CHARGES - (30 -1)
ATOM-CHARGES - (15 -1)
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C09823" NIL |taltman| 3459474374 NIL NIL)
DBLINKS - (PUBCHEM "25202431" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4
MOLECULAR-WEIGHT - 873.658
MONOISOTOPIC-MW - 877.1883733087
SMILES - N3(=CN=C(N)C4(N=CN(C2(C(C(OP(=O)([O-])[O-])C(COP(OP([O-])(=O)OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)C1(CCCCC1))=O)(=O)[O-])O2)O))C3=4))
SUPERATOMS - COA-GROUP
SYNONYMS - cyclohexane-1-carbonyl-CoA
//
UNIQUE-ID - L-PANTOATE
TYPES - Compounds
COMMON-NAME - L-pantoate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "470-29-1" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00522" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 148.158
MONOISOTOPIC-MW - 148.0735588736
SMILES - C(C(C)(C(C(O)=O)O)C)O
SYNONYMS - pantoate
SYNONYMS - (R)-pantoate
//
UNIQUE-ID - CPD-3192
TYPES - Compounds
COMMON-NAME - 4-oxo-4-(3-pyridyl)-butanoate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 179.175
MONOISOTOPIC-MW - 179.0582431604
SMILES - O=C(O)CCC(=O)c1(cccnc1)
SYNONYMS - 4-oxo-4-(3-pyridyl)-butanoic acid
SYNONYMS - 3-succinoylpyridine
SYNONYMS - γ-oxo-3-pyridinebutanoic acid
SYNONYMS - γ-oxo-3-pyridinebutanoate
//
UNIQUE-ID - 3-DEHYDRO-SHIKIMATE
TYPES - Compounds
COMMON-NAME - 3-dehydro-shikimate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "10457-99-5" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C02637" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "2922-42-1")
MOLECULAR-WEIGHT - 172.137
MONOISOTOPIC-MW - 172.0371733673
SMILES - [H]C1(O)(C([H])(O)C([H])(C(=C([H])C(=O)1)C(=O)O)[H])
SYNONYMS - 3-dehydroshikimic acid
SYNONYMS - 5-dehydroshikimic acid
SYNONYMS - 5-dehydroshikimate
//
UNIQUE-ID - CINNAMYL-ALC
TYPES - Compounds
COMMON-NAME - cinnamyl alcohol
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 134.177
MONOISOTOPIC-MW - 134.0731649431
SMILES - c1(cc(ccc1)C=CCO)
SYNONYMS - cinnamic alcohol
//
UNIQUE-ID - L-HISTIDINOL-P
TYPES - Compounds
COMMON-NAME - L-histidinol-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01100" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "25679-93-0")
MOLECULAR-WEIGHT - 221.152
MONOISOTOPIC-MW - 221.0565423992
SMILES - c1(c(CC(N)COP(=O)(O)O)ncn1[H])
SYNONYMS - L-histidinol-phosphate
SYNONYMS - histidinol-P
SYNONYMS - L-histidinol-p
SYNONYMS - histidinol-phosphate
//
UNIQUE-ID - CPD-4204
TYPES - Compounds
COMMON-NAME - trans-zeatin riboside diphosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 511.321
MONOISOTOPIC-MW - 511.0869296274
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)CO)2)))OC(COP(=O)(O)OP(=O)(O)O)3)
SYNONYMS - ZDP
SYNONYMS - zeatin diphosphate
SYNONYMS - tZRDP
//
UNIQUE-ID - CPD-4603
TYPES - Compounds
COMMON-NAME - isopentenyladenine-9-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 365.388
MONOISOTOPIC-MW - 365.1699188748
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(C)C
//
UNIQUE-ID - CPD-671
TYPES - Compounds
COMMON-NAME - 5-formiminotetrahydrofolate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 8)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "2311-81-1")
MOLECULAR-WEIGHT - 472.46
MONOISOTOPIC-MW - 472.18188054459995
SMILES - [H]n3(c(N)nc2(NCC(CNc1(ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O))N(C=N)c2c(=O)3))
SYNONYMS - 5-formimidoyltetrahydrofolate
//
UNIQUE-ID - CYS-GLY
TYPES - Compounds
COMMON-NAME - Cys-Gly
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 178.206
MONOISOTOPIC-MW - 178.0412128877
SMILES - N(CC(O)=O)C(C(CS)N)=O
//
UNIQUE-ID - CPD-3502
TYPES - Compounds
COMMON-NAME - 2,7-dihydroxy-4'-methoxyisoflavanone
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 286.284
MONOISOTOPIC-MW - 286.0841235599
SMILES - O=C2(C(C(Oc1(c(ccc(O)c1)2))O)c3(ccc(cc3)OC))
//
UNIQUE-ID - S-COCLAURINE
TYPES - Compounds
COMMON-NAME - (S)-coclaurine
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 285.342
MONOISOTOPIC-MW - 285.1364934814
SMILES - COc2(c(cc1(C(NCCc1c2)(Cc3(ccc(cc3)O))[H]))O)
//
UNIQUE-ID - 4-AMINO-BUTYRATE
TYPES - Compounds
COMMON-NAME - 4-aminobutyrate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
COMMENT - γ-aminobutyrate (GABA) is a four-carbon non-protein amino acid conserved from bacteria to plants and
/vertebrates.
/GABA was originally discovered in plants in 1949 |CITS: [Steward49]|, but interest shifted to animals when it was
/found that GABA occurs at high levels in the brain, as a neurotransmitter.
/In plants and in animals, GABA is mainly metabolized via a short pathway composed of three enzymes,
/called the GABA shunt because it bypasses two steps of the |FRAME: TCA|.
DBLINKS - (LIGAND-CPD "C00334" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "56-12-2")
MOLECULAR-WEIGHT - 103.121
MONOISOTOPIC-MW - 103.0633285383
SMILES - C(=O)(O)CCCN
SYNONYMS - GABA
SYNONYMS - 4-aminobutyric acid
SYNONYMS - 4-aminobutanoate
SYNONYMS - γ-aminobutyrate
SYNONYMS - 4-amino-n-butyric acid
SYNONYMS - γ-amino-n-butyric acid
SYSTEMATIC-NAME - butanoic acid, 4-amino-
//
UNIQUE-ID - DOPAMINE
TYPES - Compounds
COMMON-NAME - dopamine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (PUBCHEM "681" NIL |keseler| 3342474637 NIL NIL)
DBLINKS - (LIGAND-CPD "C03758" NIL |keseler| 3342474637 NIL NIL)
DBLINKS - (CAS "51-61-6")
MOLECULAR-WEIGHT - 153.18
MONOISOTOPIC-MW - 153.0789786025
SMILES - c1(c(c(ccc1CCN)O)O)
SYNONYMS - deoxyepinephrine
SYNONYMS - hydroxytyramine
SYNONYMS - 3,4-dihydroxyphenethylamine
SYNONYMS - intropin
SYNONYMS - 2-(3,4-dihydroxyphenyl)ethylamine
SYNONYMS - 4-(2-aminoethyl)benzene-1,2-diol
SYNONYMS - 3-hydroxytyramine
//
UNIQUE-ID - CPD-1091
TYPES - Compounds
COMMON-NAME - (S)-ureidoglycolate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00603" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "2017665")
MOLECULAR-WEIGHT - 134.091
MONOISOTOPIC-MW - 134.0327566914
SMILES - C(C(O)=O)(O)NC(=O)N
SYNONYMS - (-)-ureidoglycolate
SYNONYMS - ureidoglycolate
//
UNIQUE-ID - OXALACETIC_ACID
TYPES - Compounds
COMMON-NAME - oxaloacetate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00036" NIL |kaipa| 3311532642 NIL NIL)
DBLINKS - (CAS "328-42-7")
MOLECULAR-WEIGHT - 132.073
MONOISOTOPIC-MW - 132.0058732389
SMILES - OC(C(=O)CC(O)=O)=O
SYNONYMS - keto-oxaloacetate
SYNONYMS - oxaloacetic acid
SYNONYMS - oxalacetic acid
SYNONYMS - oxaloacetate
SYNONYMS - oxalacetate
//
UNIQUE-ID - ALPHA-RIBAZOLE
TYPES - Compounds
COMMON-NAME - α-ribazole
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C05775" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 278.307
MONOISOTOPIC-MW - 278.1266570766
SMILES - c1(c2(n(cnc(cc(C)c(C)1)2)C3(C(C(C(O3)CO)O)O)))
SYNONYMS - N1-(α-D-ribosyl)-5,6-dimethylbenzimidazole
//
UNIQUE-ID - D-6-P-GLUCONO-DELTA-LACTONE
TYPES - Compounds
COMMON-NAME - D-glucono-δ-lactone-6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01236" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "2641-81-8")
MOLECULAR-WEIGHT - 258.121
MONOISOTOPIC-MW - 258.014068462
SMILES - O1(C(C(C(C(C1COP(O)(O)=O)O)O)O)=O)
SYNONYMS - 6-phosphogluconolactone
SYNONYMS - D-6-phosphoglucono-δ-lactone
SYNONYMS - D-6-P-glucono-δ-lactone
SYNONYMS - D-glucono-1,5-lactone-6-phosphate
SYNONYMS - 6-phospho-D-glucono-1,5-lactone
SYNONYMS - D-6-phospho-glucono-δ-lactone
//
UNIQUE-ID - INDOLE-3-ACETYL-ALA
TYPES - Compounds
COMMON-NAME - indole-3-acetyl-ala
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 246.265
MONOISOTOPIC-MW - 246.1004423261
SMILES - C(C(NC(C(O)=O)C)=O)c2(c1(ccccc1n(c2)[H]))
SYNONYMS - indole-3-acetyl-alanine
//
UNIQUE-ID - CPD-5662
TYPES - Compounds
COMMON-NAME - 9-mercaptodethiobiotin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 246.324
MONOISOTOPIC-MW - 246.1038131445
SMILES - C(C1(NC(NC1CS)=O))CCCCC(=O)O
SYNONYMS - 9-mercaptodesthiobiotin
//
UNIQUE-ID - CPD-7064
TYPES - Compounds
COMMON-NAME - pFCC
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 628.724
MONOISOTOPIC-MW - 626.2740495953001
SMILES - c1(c(c(c(n1)Cc2(nc5(c(c2C)C(C(C(=C4(N=C(CC3(NC(C(=C3C)C=C)=O))C(C4CCC(O)=O)C))5)C(OC)=O)=O)))CC)C)C(=O)[H]
SYNONYMS - primary fluorescent catabolite
//
UNIQUE-ID - L-GLUTAMATE-5-P
TYPES - Compounds
COMMON-NAME - L-glutamate-5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03287" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 227.11
MONOISOTOPIC-MW - 227.0194881909
SMILES - C(C(CCC(=O)OP(=O)(O)O)N)(=O)O
SYNONYMS - L-γ-glutamyl-5-phosphate
SYNONYMS - L-γ-glutamyl-5-P
SYNONYMS - L-glutamyl-5-phosphate
//
UNIQUE-ID - BENZOYLSUCCINYL-COA
TYPES - Compounds
COMMON-NAME - benzoylsuccinyl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 971.716
MONOISOTOPIC-MW - 971.1574671108
SMILES - O=C(CCNC(=O)C(O)C(COP(OP(=O)(O)OCC1(C(OP(O)(=O)O)C(C(O1)n2(c3(ncnc(N)c(nc2)3)))O))(O)=O)(C)C)NCCSC(=O)C(C(=O)c4(ccccc4))CC(=O)O
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CPD-687
TYPES - Compounds
COMMON-NAME - hydrogenobyrinate
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 60)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 14)
MOLECULAR-WEIGHT - 880.987
MONOISOTOPIC-MW - 880.4106026562
SMILES - C3(C)(=C1(C(C(CCC(=O)O)C(=N1)C=C2(C(C)(C)C(CCC(=O)O)C(=N2)C(=C5(C(C(C(C4(N=C3C(CCC(O)=O)C(CC(=O)O)(C)4)C)(N5)[H])CC(=O)O)(C)CCC(=O)O))C))(CC(=O)O)C))
SYNONYMS - hydrogenobyrinic acid
//
UNIQUE-ID - THIAMINE-PYROPHOSPHATE
TYPES - Compounds
COMMON-NAME - thiamine diphosphate
ATOM-CHARGES - (18 1)
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (S 1)
COMMENT - Thiamine diphosphate, also known as thiamine pyrophosphate (TPP), is a cofactor of many
/enzymes.
DBLINKS - (CAS "154-87-0" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00068" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 425.312
MONOISOTOPIC-MW - 425.04496769540003
SMILES - Nc1(nc(ncc1C[n+]2(c(c(CCOP(O)(=O)OP(O)(O)=O)sc2)C))C)
SYNONYMS - thiamine pyrophosphate
SYNONYMS - Thaimine pyrophosphate
SYNONYMS - TPP
SYNONYMS - thiamin-PPi
SYNONYMS - thiamin pyrophosphate
SYNONYMS - thiamin diphosphate
SYNONYMS - thiamine-PPi
SYNONYMS - ThPP
//
UNIQUE-ID - NICOTINATE_NUCLEOTIDE
TYPES - Compounds
COMMON-NAME - nicotinate nucleotide
ATOM-CHARGES - (5 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01185" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "321-02-8")
MOLECULAR-WEIGHT - 336.215
MONOISOTOPIC-MW - 336.04844259559997
SMILES - [H]C2(C(C([n+]1(cc(ccc1)C(O)=O))(OC(COP(O)(O)=O)2[H])[H])(O)[H])O
SYNONYMS - nicotinate dinucleotide
SYNONYMS - β-nicotinate-D-nucleotide
SYNONYMS - NaMN
SYNONYMS - nicotinic acid nucleotide
SYNONYMS - nicotinic acid mononucleotide
SYNONYMS - nicotinic acid ribonucleotide
SYNONYMS - nicotinate-D-ribonucleotide
SYNONYMS - nicotinate ribonucleotide
SYNONYMS - nicotinate mononucleotide
SYNONYMS - deamido-nicotinamide mononucleotide
SYNONYMS - deamido-NMN
SYNONYMS - β-nicotinate D-ribonucleotide
//
UNIQUE-ID - BETAINE_ALDEHYDE
TYPES - Compounds
COMMON-NAME - betaine aldehyde
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00576" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "7418-61-3")
MOLECULAR-WEIGHT - 102.156
MONOISOTOPIC-MW - 102.0918890125
SMILES - N(C)(C)(CC=O)C
SYNONYMS - glycine betaine aldehyde
//
UNIQUE-ID - ACETYLSERINE
TYPES - Compounds
COMMON-NAME - O-acetyl-L-serine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00979" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "66638-22-0")
MOLECULAR-WEIGHT - 147.13
MONOISOTOPIC-MW - 147.0531577825
SMILES - O(C(=O)C)CC([H])(N)C(=O)O
SYNONYMS - O3-acetyl-L-serine
SYNONYMS - acetylserine
SYNONYMS - O-acetylserine
//
UNIQUE-ID - CPD-3629
TYPES - Compounds
COMMON-NAME - 2'-hydroxypseudobaptigenin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 298.251
MONOISOTOPIC-MW - 298.04773805359997
SMILES - O=C2(C(=COc1(cc(ccc12)O))c3(c(cc4(c(c3)OCO4))O))
SYNONYMS - 2',7-dihydroxy-3',4'-methylenedioxyisoflavone
SYNONYMS - DMI
//
UNIQUE-ID - STEROID-O-SULFATE
TYPES - Compounds
COMMON-NAME - steroid O sulfate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 336.445
MONOISOTOPIC-MW - 336.13952994880003
SMILES - CC24(CCCC(C3(CCc1(cc(ccc1C(CC2)3)OS(=O)(=O)O)))4)
SYNONYMS - phenolic steroid O-sulfate
//
UNIQUE-ID - SEROTONIN
TYPES - Compounds
COMMON-NAME - serotonin
ATOM-CHARGES - (7 1)
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "4048638" NIL |taltman| 3451921009 NIL NIL)
DBLINKS - (LIGAND-CPD "C00780" NIL |kr| 3410284649 NIL NIL)
DBLINKS - (CAS "50-67-9")
INCHI - InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1
MOLECULAR-WEIGHT - 177.225
MONOISOTOPIC-MW - 176.0949630177
SMILES - C1(=CNC2(=C1C=C(C=C2)O))CC[N+]
SYNONYMS - 5-methoxytryptamine
SYNONYMS - 5-HT
SYNONYMS - hydroxytryptamine
SYNONYMS - 5-hydroxytryptamine
//
UNIQUE-ID - DIHYDROLIPOAMIDE
TYPES - Compounds
COMMON-NAME - dihydrolipoamide
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (LIGAND-CPD "C00579" NIL |kawakami| 3275858565 NIL NIL)
MOLECULAR-WEIGHT - 207.348
MONOISOTOPIC-MW - 207.075155553
SMILES - [H]C(S)(CCS)CCCCC(N)=O
//
UNIQUE-ID - DIOH-ISOVALERATE
TYPES - Compounds
COMMON-NAME - 2,3-dihydroxy-isovalerate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C04272" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 134.132
MONOISOTOPIC-MW - 134.0579088094
SMILES - C(C(C)(C)O)(C(=O)O)O
SYNONYMS - 2,3-dihydroxy-3-methylbutanoate
SYNONYMS - (R)-2,3-dihydroxy-3-methylbutanoate
SYNONYMS - α,β-dihydroxy-isovalerate
//
UNIQUE-ID - CPD-6722
TYPES - Compounds
COMMON-NAME - isowighteone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 338.359
MONOISOTOPIC-MW - 338.1154236883
SMILES - c1(cc(CC=C(C)C)c(O)cc1)C2(C(c3(c(OC=2)cc(cc3O)O))=O)
SYNONYMS - 3'-prenyl-5,7,4'-trihydroxyisoflavone
//
UNIQUE-ID - CPD-148
TYPES - Compounds
COMMON-NAME - octane
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 18)
DBLINKS - (NCI "9822")
DBLINKS - (CAS "111-65-9")
MOLECULAR-WEIGHT - 114.23
MONOISOTOPIC-MW - 114.1408505778
SMILES - C(CCC)CCCC
SYNONYMS - n-octane
//
UNIQUE-ID - CPD-1771
TYPES - Compounds
COMMON-NAME - N-acetyl-L,L-2,6-diaminopimelate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 232.236
MONOISOTOPIC-MW - 232.10592163450002
SMILES - CC(=O)NC(CCCC(N)C(=O)O)C(=O)O
SYNONYMS - N6-acetyl-L,L-2,6-diaminopimelate
SYNONYMS - N-acetyl-L,L-2,6-diaminoheptanedioate
SYNONYMS - N6-acetyl-L,L-2,6-diaminoheptanedioate
SYNONYMS - N2-acetyl-L,L-2,6-diaminoheptanedioate
SYNONYMS - N6-acetyl-L-2,6-diaminoheptanedioate
SYNONYMS - N-acetyl-L,L-DAP
//
UNIQUE-ID - CPD-8529
TYPES - Compounds
COMMON-NAME - R'C(R)S-S(R)CR'
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (R1 1)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (R3 1)
CHEMICAL-FORMULA - (R 1)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (LIGAND-CPD "C02318" NIL |qwan| 3371230909 NIL NIL)
SMILES - C([R2])([R1])(SSC([R])([R3])[H])[H]
//
UNIQUE-ID - COUMARALDEHYDE
TYPES - Compounds
COMMON-NAME - coumaraldehyde
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 148.161
MONOISOTOPIC-MW - 148.052429501
SMILES - Oc1(ccc(C=CC=O)cc1)
//
UNIQUE-ID - D-HEXOSE-6-PHOSPHATE
TYPES - Compounds
COMMON-NAME - D-hexose 6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OCC1(OC(O)C(O)C(O)C(O)1)
//
UNIQUE-ID - 3-KETOBUTYRATE
TYPES - Compounds
COMMON-NAME - acetoacetate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00164" NIL |kawakami| 3276028317 NIL NIL)
DBLINKS - (CAS "541-50-4")
MOLECULAR-WEIGHT - 102.09
MONOISOTOPIC-MW - 102.0316940589
SMILES - C(C(O)=O)C(C)=O
SYNONYMS - 3-ketobutyrate
SYNONYMS - 3-oxobutanate
SYNONYMS - oxobutyrate
SYNONYMS - acetoacetic acid
SYNONYMS - 3-oxobutyric acid
SYNONYMS - 3-oxobutanoic acid
SYNONYMS - diacetic acid
SYNONYMS - β-ketobutyric acid
//
UNIQUE-ID - CONIFERYL-ALDEHYDE
TYPES - Compounds
COMMON-NAME - coniferyl aldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "458-36-6")
MOLECULAR-WEIGHT - 178.187
MONOISOTOPIC-MW - 178.06299418729998
SMILES - C(=CC=O)c1(ccc(c(c1)OC)O)
SYNONYMS - 4-hydroxy-3-methoxycinnamaldehyde
SYNONYMS - 4-hydroxy-3-methoxycinnamic aldehyde
SYNONYMS - coniferaldehyde
//
UNIQUE-ID - CPD-7031
TYPES - Compounds
COMMON-NAME - 3-methylbutanal
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "11552" NIL |caspi| 3345836156 NIL NIL)
MOLECULAR-WEIGHT - 86.133
MONOISOTOPIC-MW - 86.0731649431
SMILES - C(C([H])=O)C(C)C
SYNONYMS - 3-methylbutanal
SYNONYMS - isoamylaldehyde
SYNONYMS - isopentaldehyde
//
UNIQUE-ID - DIHYDROXYACETONE
TYPES - Compounds
COMMON-NAME - dihydroxy-acetone
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00184" NIL |kaipa| 3311532627 NIL NIL)
DBLINKS - (NCI "24343" NIL |krieger| 3262009772 NIL NIL)
DBLINKS - (CAS "96-26-4")
MOLECULAR-WEIGHT - 90.079
MONOISOTOPIC-MW - 90.0316940589
SMILES - OCC(CO)=O
SYNONYMS - glycerone
SYNONYMS - 1,3-dihydroxyacetone
//
UNIQUE-ID - CPD-3188
TYPES - Compounds
COMMON-NAME - N'-hydroxymethyl-norcotinine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 192.217
MONOISOTOPIC-MW - 192.0898776398
SMILES - [H]C1(CCC(=O)N(CO)1)(c2(cccnc2))
//
UNIQUE-ID - CPD-7251
TYPES - Compounds
COMMON-NAME - peroxiredoxin-(S-hydroxycysteine)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (R 2)
CHEMICAL-FORMULA - (S 1)
SMILES - [R]C(=O)NC(CSO)C(=O)N[R]
//
UNIQUE-ID - CPD-5821
TYPES - Compounds
COMMON-NAME - 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate
ATOM-CHARGES - (15 -1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 201.118
MONOISOTOPIC-MW - 202.0338193239
SMILES - [H]N1(C(N=C(C(O)1C(=O)[O-])NC(=O)N)=O)
//
UNIQUE-ID - DETHIOBIOTIN
TYPES - Compounds
COMMON-NAME - dethiobiotin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C01909" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "533-48-2")
MOLECULAR-WEIGHT - 214.264
MONOISOTOPIC-MW - 214.1317424545
SMILES - C1(=O)(NC(C)C(N1)CCCCCC(=O)O)
SYNONYMS - Desthiobiotin
SYNONYMS - DTB
//
UNIQUE-ID - 5-HYDROXY-CONIFERALDEHYDE
TYPES - Compounds
COMMON-NAME - 5-hydroxy-coniferaldehyde
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 194.187
MONOISOTOPIC-MW - 194.05790880939998
SMILES - O(C)c1(c(c(O)cc(c1)C=CC=O)O)
//
UNIQUE-ID - CPD-3622
TYPES - Compounds
COMMON-NAME - pratensein
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 300.267
MONOISOTOPIC-MW - 300.0633881178
SMILES - c3(cc(c2(c(OC=C(c1(ccc(OC)c(c1)O))C(=O)2)c3))O)(O)
SYNONYMS - pratensin
SYNONYMS - 3'-hydroxy-biochanin A
//
UNIQUE-ID - 1-AMINO-PROPAN-2-OL
TYPES - Compounds
COMMON-NAME - 1-amino-propan-2-ol
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "78-96-6")
MOLECULAR-WEIGHT - 75.11
MONOISOTOPIC-MW - 75.0684139162
SMILES - NCC(O)C
SYNONYMS - (R)-1-aminopropan-2-ol
SYNONYMS - D-1-amino-2-propanol
SYNONYMS - D-1-aminopropan-2-ol
SYNONYMS - aminopropanol
//
UNIQUE-ID - R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE
TYPES - Compounds
COMMON-NAME - R-4'-phosphopantothenoyl-L-cysteine
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C04352" NIL |sreddy| 3299618408 NIL NIL)
MOLECULAR-WEIGHT - 402.355
MONOISOTOPIC-MW - 402.0861875476
SMILES - CC(C)(COP(=O)(O)O)C(O)C(=O)NCCC(=O)NC(CS)C(=O)O
SYNONYMS - (R)-4'-phospho-N-pantothenoyl-L-cysteine
SYNONYMS - 4-P-N-pantothenoylcysteine
SYNONYMS - 4'-P-N-pantothenoylcysteine
SYNONYMS - N-((R)-4-phosphopantothenoyl)-L-cysteine
SYNONYMS - 4'-phosphopantothenoylcysteine
SYNONYMS - 4'-phospho-N-pantothenoylcysteine
SYNONYMS - (R)-4'-phosphopantothenoyl-L-cysteine
SYNONYMS - N-[(R)-4'-phosphopantothenoyl]-L-cysteine
//
UNIQUE-ID - FORMATE
TYPES - Compounds
COMMON-NAME - formate
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00058" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "64-18-6")
MOLECULAR-WEIGHT - 46.026
MONOISOTOPIC-MW - 46.0054793084
SMILES - C([H])(O)=O
SYNONYMS - formic acid
//
UNIQUE-ID - CPD-8628
TYPES - Compounds
COMMON-NAME - m7G(5')pppAm
ATOM-CHARGES - (43 1)
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (N 10)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C01972" NIL |qwan| 3371919739 NIL NIL)
MOLECULAR-WEIGHT - 800.465
MONOISOTOPIC-MW - 800.1081491527999
SMILES - c6(=O)(c5([n+](C)cn(C4([H])(OC([H])(COP(O)(=O)OP(O)(=O)OP(=O)(O)OCC3([H])(C(O)([H])C([H])(OC)C([H])(n2(c1(ncnc(N)c1nc2)))O3))C(O)([H])C(O)([H])4))c5nc(N)n6))
//
UNIQUE-ID - METHYLBUT-CPD
TYPES - Compounds
COMMON-NAME - 2-methylbutanal
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "96-17-3")
MOLECULAR-WEIGHT - 86.133
MONOISOTOPIC-MW - 86.0731649431
SMILES - [H]C(C(CC)C)=O
SYNONYMS - 2-methylbutyraldehyde
//
UNIQUE-ID - ISOCHORISMATE
TYPES - Compounds
COMMON-NAME - isochorismate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00885" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "22642-82-6")
MOLECULAR-WEIGHT - 226.185
MONOISOTOPIC-MW - 226.04773805359997
SMILES - C1(=C(C(C(C=C1)OC(C(O)=O)=C)O)C(O)=O)
SYNONYMS - Isochorismic acid
//
UNIQUE-ID - CPD-4206
TYPES - Compounds
COMMON-NAME - trans-zeatin riboside monophosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 431.341
MONOISOTOPIC-MW - 431.120599219
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(NCC=C(C)CO)2)))OC(COP(=O)(O)O)3)
SYNONYMS - ZMP
SYNONYMS - tZRMP
//
UNIQUE-ID - FORMYL-L-METHIONYL-PEPTIDE
TYPES - Compounds
COMMON-NAME - formyl-L-methionyl peptide
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (R 3)
CHEMICAL-FORMULA - (S 1)
SMILES - CSCCC(NC=O)C(=O)NC([R])C(=O)NC([R])C(=O)NC([R])C(=O)O
//
UNIQUE-ID - CPD-609
TYPES - Compounds
COMMON-NAME - P1,P4-bis(5'-guanosyl) tetraphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (N 10)
CHEMICAL-FORMULA - (O 21)
CHEMICAL-FORMULA - (P 4)
DBLINKS - (LIGAND-CPD "C01261" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 868.391
MONOISOTOPIC-MW - 868.0380940549
SMILES - [H]n6(c(N)nc1(c(ncn1C5(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(C(O)C(O)2)n4(cnc3(c(=O)n([H])c(N)nc34))))C(O)C(O)5))c(=O)6))
SYNONYMS - bis(5'-guanosyl) tetraphosphate
//
UNIQUE-ID - IMIDAZOLE_ACETALDEHYDE
TYPES - Compounds
COMMON-NAME - imidazole acetaldehyde
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CHEBI "27398" NIL |taltman| 3452363593 NIL NIL)
DBLINKS - (PUBCHEM "150841" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C05130" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
MOLECULAR-WEIGHT - 110.115
MONOISOTOPIC-MW - 110.04801282509999
SMILES - O=CCC1(N=CNC=1)
SYNONYMS - (imidazol-4-yl)acetaldehyde
//
UNIQUE-ID - CPD-4201
TYPES - Compounds
COMMON-NAME - isopentenyladenosine-5'-triphosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 3)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 575.302
MONOISOTOPIC-MW - 575.0583454137
SMILES - O=P(OP(=O)(O)OP(=O)(O)O)(OCC3(C(C(C(n2(c1(c(c(ncn1)NCC=C(C)C)nc2)))O3)O)O))O
SYNONYMS - iPTP
SYNONYMS - isopentenyladenosine riboside-5'-triphosphate
SYNONYMS - iPRTP
//
UNIQUE-ID - L-CYSTATHIONINE
TYPES - Compounds
COMMON-NAME - cystathionine
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00542" NIL |kaipa| 3311532637 NIL NIL)
DBLINKS - (CAS "56-88-2")
MOLECULAR-WEIGHT - 222.259
MONOISOTOPIC-MW - 222.0674276382
SMILES - C(C(O)=O)(CSCCC(N)C(=O)O)N
SYNONYMS - DL-cystathionine
SYNONYMS - L-cystathionine
//
UNIQUE-ID - NICOTINAMIDE_NUCLEOTIDE
TYPES - Compounds
COMMON-NAME - nicotinamide mononucleotide
ATOM-CHARGES - (26 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00455" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "1094-61-7")
MOLECULAR-WEIGHT - 335.23
MONOISOTOPIC-MW - 335.0644270108
SMILES - c1(c[n+](cc(C(=O)N)c1)C2([H])(C(C(C(COP(=O)(O)O)(O2)[H])(O)[H])(O)[H]))
SYNONYMS - β-nicotinamide D-ribonucleotide
SYNONYMS - nicotinamide ribonucleotide
SYNONYMS - nicotinamide nucleotide
SYNONYMS - NMN
SYNONYMS - nicotinamide D-ribonucleotide
SYSTEMATIC-NAME - Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl-, hydroxide
//
UNIQUE-ID - OXIDIZED-GLUTATHIONE
TYPES - Compounds
COMMON-NAME - glutathione disulfide
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (LIGAND-CPD "C00127" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "27025-41-8")
MOLECULAR-WEIGHT - 612.626
MONOISOTOPIC-MW - 612.1519619036
SMILES - O=C(CCC(C(O)=O)N)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O
SYNONYMS - glutathione oxidized
SYNONYMS - glutathione ox
SYNONYMS - GSSG
SYNONYMS - glutathione
SYNONYMS - GSH
SYNONYMS - ox. glutathione
SYNONYMS - oxidized glutathione
//
UNIQUE-ID - SINAPYL-ALCOHOL
TYPES - Compounds
COMMON-NAME - sinapyl-alcohol
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 210.229
MONOISOTOPIC-MW - 210.08920893779998
SMILES - O(C)c1(cc(C=CCO)cc(c1O)OC)
//
UNIQUE-ID - N-5-PHOSPHORIBOSYL-ANTHRANILATE
TYPES - Compounds
COMMON-NAME - N-(5'-phosphoribosyl)-anthranilate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04302" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 349.233
MONOISOTOPIC-MW - 349.0562676277
SMILES - c2(c(NC1([H])(C(C([H])(C([H])(O1)COP(=O)(O)O)O)([H])O))c(C(=O)O)ccc2)
SYNONYMS - N-(5-phospho-D-ribosyl)-anthranilate
SYNONYMS - N-(5-phospho-β-D-ribosyl)-anthranilate
SYNONYMS - 5-phosphoribosyl-anthranilate
SYNONYMS - 5-P-ribosyl-anthranilate
SYNONYMS - 5'-phosphoribosyl-anthranilate
SYNONYMS - 5'-P-ribosyl-anthranilate
SYNONYMS - N-(5-phosphoribosyl)-anthranilate
//
UNIQUE-ID - DIHYDROSTERCULIC-ACID
TYPES - Compounds
COMMON-NAME - dihydrosterculate
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 296.492
MONOISOTOPIC-MW - 296.2715303998
SMILES - CCCCCCCCC1(CC(CCCCCCCC(=O)O)1)
SYNONYMS - dihydrosterculic acid
//
UNIQUE-ID - PROCOLLAGEN-L-PROLINE
TYPES - Compounds
COMMON-NAME - procollagen-L-proline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (R 2)
SMILES - [H]C1(CCCN([R])1)(C(=O)[R])
//
UNIQUE-ID - CPD-3486
TYPES - Chloroaromatic-Compounds
COMMON-NAME - m-chlorobenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (CL 1)
MOLECULAR-WEIGHT - 156.568
MONOISOTOPIC-MW - 155.99780711469998
SMILES - O=C(O)c1(cccc(Cl)c1)
SYNONYMS - m-chlorobenzoic acid
SYNONYMS - 3-chlorobenzoic acid
//
UNIQUE-ID - NITROUS-OXIDE
TYPES - Non-Metabolic-Compounds
COMMON-NAME - nitrous oxide
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00887" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "10024-97-2")
MOLECULAR-WEIGHT - 44.013
MONOISOTOPIC-MW - 44.0010626325
SMILES - N#N=O
SYNONYMS - N2O
//
UNIQUE-ID - NITROGEN-MOLECULE
TYPES - Non-Metabolic-Compounds
COMMON-NAME - N2
CHEMICAL-FORMULA - (N 2)
DBLINKS - (CAS "7727-37-9")
MOLECULAR-WEIGHT - 28.013
MONOISOTOPIC-MW - 28.0061480104
SMILES - N#N
SYNONYMS - nitrogen molecule
SYNONYMS - nitrogen
SYSTEMATIC-NAME - Nitrogen
//
UNIQUE-ID - HCN
TYPES - Non-Metabolic-Compounds
COMMON-NAME - hydrogen cyanide
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (CAS "57-12-5" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C01326" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 27.026
MONOISOTOPIC-MW - 27.0108990373
SMILES - C(#N)[H]
SYNONYMS - cyanide
SYNONYMS - hydrocyanic acid
//
UNIQUE-ID - OXYGEN-MOLECULE
TYPES - Non-Metabolic-Compounds
COMMON-NAME - O2
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00007" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "7782-44-7")
MOLECULAR-WEIGHT - 31.999
MONOISOTOPIC-MW - 31.9898292442
SMILES - O=O
SYNONYMS - oxygen
SYNONYMS - oxygen molecule
SYSTEMATIC-NAME - O2
//
UNIQUE-ID - NAD-STEM-GROUP
TYPES - Groups
COMMON-NAME - NAD stem group
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 543.32
SMILES - n4(c3(c(ncn(C1(C(C(C(O1)COP(O)(=O)OP(OCC2(OCC(C2O)O))(=O)O)O)O))3)c(N)nc4))
//
UNIQUE-ID - COA-GROUP
TYPES - Groups
COMMON-NAME - coenzyme-A-group
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 767.534
SMILES - C1(OC(C(OP(O)(=O)O)C(O)1)COP(=O)(OP(=O)(OCC(C(O)C(=O)NCCC(=O)NCCS)(C)C)O)O)n3(c2(c(c(N)ncn2)nc3))
SYNONYMS - CoA
//
UNIQUE-ID - FAD-STEM-GROUP
TYPES - Groups
COMMON-NAME - FAD stem group
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 560.35
SMILES - OC(CN)C(O)C(COP(=O)(OP(O)(=O)OCC3(OC(n2(c1(ncnc(N)c1nc2)))C(C(O)3)O))O)O
//
UNIQUE-ID - AMP-GROUP
TYPES - Groups
COMMON-NAME - AMP group
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 347.224
SMILES - O=P(O)(OCC3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))O3)O)O))O
//
UNIQUE-ID - PHOSPHOPANTOTHEINE-GROUP
TYPES - Groups
COMMON-NAME - 4'-phosphopantetheine group
ATOM-CHARGES - (22 -1)
ATOM-CHARGES - (20 -1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
COMMENT - |FRAME: PANTETHEINE-P| is an essential prosthetic group of several acyl carrier proteins involved in
/pathways of primary and secondary metabolism. These include acyl carrier proteins (ACPs) of fatty acid
/synthases (FASs), ACPs of polyketide synthases (PKSs) and peptidyl carrier proteins (PCPs), and aryl
/carrier proteins of |FRAME: Non-ribosomal-peptide-synthetases|.
/
/The free thiol moiety of |FRAME: PANTETHEINE-P| serves to covalently bind the acyl reaction
/intermediates as thioesters during the multistep assembly of the monomeric precursors, typically acetyl,
/malonyl, and aminoacyl groups |CITS: [11489886]|.
/
/The |FRAME: PANTETHEINE-P| moiety is derived from coenzyme A (CoA) and posttranslationally
/transferred onto an invariant serine side chain, as described in EC 2.7.8.7:
/
/|FRAME: HOLO-ACP-SYNTH-RXN|
/
/This |FRAME:MG+2|-dependent conversion of the apoproteins to the holoproteins is catalyzed by the
/4'-phosphopantetheine transferases.
/Organisms often have several such enzymes; for example, E. coli have three enzyes, encoded by
/|FRAME: EG10247|, |FRAME: EG10262| and |FRAME: EG12221|.
CREDITS - SRI
CREDITS - |caspi|
DBLINKS - (CHEBI "47942" NIL |taltman| 3466399499 NIL NIL)
DBLINKS - (PUBCHEM "23657845" NIL |taltman| 3466375284 NIL NIL)
MOLECULAR-WEIGHT - 356.33
SMILES - C(C(O)C(=O)NCCC(NCCS)=O)(C)(C)COP([O-])(=O)[O-]
SYNONYMS - phosphopantotheine
SYNONYMS - pantotheine-4'-phosphate
SYNONYMS - pantetheine 4'-phosphate
//
UNIQUE-ID - undecaprenyl
TYPES - Groups
COMMON-NAME - undecaprenyl group
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 90)
MOLECULAR-WEIGHT - 751.316
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
//
UNIQUE-ID - TRANS-CIS-UNDECAPRENYL-GROUP
TYPES - Groups
COMMON-NAME - di-trans, poly-cis-undecaprenyl group
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 90)
CREDITS - SRI
CREDITS - |caspi|
MOLECULAR-WEIGHT - 751.316
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CC)C)C)C)C)C)C)C
SYNONYMS - di-trans, poly-cis-undecaprenyl
//
UNIQUE-ID - ADP-GROUP
TYPES - Groups
COMMON-NAME - ADP group
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 427.203
SMILES - O=P(OP(=O)(O)O)(OCC3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))O3)O)O))O
//
UNIQUE-ID - DOLICHOL-GROUP
TYPES - Groups
COMMON-NAME - dolichol-group
CHEMICAL-FORMULA - (C 80)
CHEMICAL-FORMULA - (H 132)
COMMENT - The number of repeating cis subunits varies by species.
MOLECULAR-WEIGHT - 1093.923
SMILES - CCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SYNONYMS - Dolichol
//
UNIQUE-ID - MONOTRANS-CIS-DECAPRENYL-GROUP
TYPES - Groups
COMMON-NAME - mono-trans, poly-cis-decaprenyl group
CHEMICAL-FORMULA - (C 50)
CHEMICAL-FORMULA - (H 82)
CREDITS - SRI
CREDITS - |caspi|
DBLINKS - (PUBCHEM "20980864" NIL |taltman| 3497976212 NIL NIL)
MOLECULAR-WEIGHT - 683.198
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
SYNONYMS - mono-trans, poly-cis-decaprenyl
//
UNIQUE-ID - HYDROXYL-GROUP
TYPES - Simple-Groups
COMMON-NAME - hydroxyl-group
ATOM-CHARGES - (1 -3)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 29.018
SMILES - [C---]O
//
UNIQUE-ID - CARBONYL-GROUP
TYPES - Simple-Groups
COMMON-NAME - a carbonyl group
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (R1 2)
SMILES - [R1]C(=O)[R1]
//
UNIQUE-ID - METHYL-GROUP
TYPES - Simple-Groups
COMMON-NAME - methyl-group
ATOM-CHARGES - (1 -1)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 3)
MOLECULAR-WEIGHT - 15.035
SMILES - [C-]([H])([H])[H]
SYNONYMS - methyl group
SYNONYMS - CH3
//
UNIQUE-ID - THIOL-GROUP
TYPES - Simple-Groups
COMMON-NAME - thiol-group
ATOM-CHARGES - (2 -3)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 45.079
SMILES - S[C---]
//
UNIQUE-ID - ALCOHOL-GROUP
TYPES - Simple-Groups
COMMON-NAME - an alcohol group
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (R1 2)
SMILES - C([H])(=O)([R1])[R1]
//
UNIQUE-ID - CARBOXYL-GROUP
TYPES - Simple-Groups
COMMON-NAME - carboxyl-group
ATOM-CHARGES - (2 -1)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 45.018
SMILES - O=[C-]O
//
UNIQUE-ID - PYROPHOSPHATE-GROUP
TYPES - Simple-Groups
COMMON-NAME - pyrophosphate-group
ATOM-CHARGES - (8 -1)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 176.967
SMILES - OP(OP(=O)(O)[O-])(=O)O
//
UNIQUE-ID - ANOTHER-STRANGE-GROUP
TYPES - Simple-Groups
COMMON-NAME - another strange group
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 77.022
SMILES - C(P)(N)O
//
UNIQUE-ID - X-PYROPHOSPHATE-GROUP
TYPES - Simple-Groups
COMMON-NAME - x-pyrophosphate-group
ATOM-CHARGES - (2 -1)
ATOM-CHARGES - (1 -1)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 141.945
SMILES - [O-]P(OP([O-])=O)=O
//
UNIQUE-ID - X-PHOSPHATE-GROUP
TYPES - Simple-Groups
COMMON-NAME - x-phosphate-group
ATOM-CHARGES - (3 -1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 79.98
SMILES - P(=O)([O-])O
//
UNIQUE-ID - AMINO-GROUP
TYPES - Simple-Groups
COMMON-NAME - amino-group
ATOM-CHARGES - (1 -3)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (N 1)
MOLECULAR-WEIGHT - 28.033
SMILES - [C---]N
//
UNIQUE-ID - PHOSPHATE-GROUP
TYPES - Simple-Groups
COMMON-NAME - phosphate-group
ATOM-CHARGES - (2 -1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 96.987
SMILES - P(O)(O)(=O)[O-]
//
UNIQUE-ID - IMINO-GROUP
TYPES - Simple-Groups
COMMON-NAME - imino-group
ATOM-CHARGES - (1 -2)
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (N 1)
MOLECULAR-WEIGHT - 27.026
SMILES - [C--]=N
//
UNIQUE-ID - PORPHYRIN-RING
TYPES - Rings
COMMON-NAME - porphyrin-ring
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
MOLECULAR-WEIGHT - 308.342
SMILES - c14(nc(cc1)C=C2(N=C(C=C2)C=c3(ccc(n3)=CC5(=NC(=C4)C=C5))))
//
UNIQUE-ID - PYRIMIDINE-RING
TYPES - Rings
COMMON-NAME - pyrimidine-ring
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
MOLECULAR-WEIGHT - 80.089
SMILES - c1(cncnc1)
//
UNIQUE-ID - PURINE-RING
TYPES - Rings
COMMON-NAME - purine-ring
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 4)
MOLECULAR-WEIGHT - 120.113
SMILES - n2(c1(ncn([H])c1cnc2))
//
UNIQUE-ID - PTERIDINE-RING
TYPES - Rings
COMMON-NAME - pteridine-ring
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 4)
MOLECULAR-WEIGHT - 132.124
SMILES - c1(cnc2(cncnc(n1)2))
//
UNIQUE-ID - ADENINE-RING
TYPES - Rings
COMMON-NAME - adenine-ring
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 5)
MOLECULAR-WEIGHT - 134.12
SMILES - n1(cnc2(c1ncnc2N))
//
UNIQUE-ID - PENTOSE-RING
TYPES - Rings
COMMON-NAME - pentose-ring
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 150.131
SMILES - OC1(C(CO)OC(C(O)1)O)
//
UNIQUE-ID - PYRIDINE-RING
TYPES - Rings
COMMON-NAME - pyridine-ring
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
MOLECULAR-WEIGHT - 79.101
SMILES - n1(ccccc1)
//
UNIQUE-ID - NUKED-PENTOSE-RING
TYPES - Rings
COMMON-NAME - nt-pentose-ring
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 134.132
SMILES - C1(C(COC(CO)1)O)(O)
//
UNIQUE-ID - PHENANTHRENE-RING
TYPES - Rings
COMMON-NAME - phenanthrene-ring
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 10)
MOLECULAR-WEIGHT - 178.233
SMILES - c1(cc2(ccc3(c(c(cc1)2)cccc3)))
//
UNIQUE-ID - STERONE-RING
TYPES - Rings
COMMON-NAME - sterone-ring
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 28)
MOLECULAR-WEIGHT - 232.408
SMILES - C12(CCCC1C3(CCC4(C(C(CC2)3)CCCC4)))
//
UNIQUE-ID - CPD4KF-4
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - syn-copalyl diphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
CITATIONS - kanno06
MOLECULAR-WEIGHT - 450.448
MONOISOTOPIC-MW - 450.1936265303
SMILES - C2(C1(C)(C(CCC(=C)C(CCC(=CCOP(=O)(O)OP(O)(O)=O)C)1)(C(C)(C)CC2)[H]))
SYNONYMS - syn-copalyl diphosphate
SYNONYMS - syn-CDP
//
UNIQUE-ID - PECTIN
TYPES - Unclassified-Compounds
COMMON-NAME - pectin
DBLINKS - (PUBCHEM "451205" NIL |hopkinso| 3323700489 NIL NIL)
DBLINKS - (LIGAND-CPD "C00714" NIL |sreddy| 3295382389 NIL NIL)
DBLINKS - (CAS "9000-69-5")
SYNONYMS - poly (1,4-α-D-galacturonide)
//
UNIQUE-ID - CPD4KF-6
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - stemar-13-ene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CITATIONS - kanno06
CITATIONS - morrone06
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C4(C3(C([H])(CCC2([H])(C=C(C1(CCC(C1)23))C))C(C)(C)CC4)C)
SYNONYMS - endo-stemarene
SYNONYMS - endo-stemarene
//
UNIQUE-ID - CPD4KF-5
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - stemod-13(17)-ene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CITATIONS - kanno06
CITATIONS - morrone06
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C1(CCC(C2(C(C)1C34(C(CC2)(CC(C3)C(CC4)=C)[H]))[H])(C)C)
SYNONYMS - exo-stemodene
SYNONYMS - exo-stemodene
//
UNIQUE-ID - PAP
TYPES - Unclassified-Compounds
COMMON-NAME - adenosine-3',5'-bisphosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "1053-73-2" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00054" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 427.203
MONOISOTOPIC-MW - 427.0294147485
SMILES - C1(O)(C(OC(C(OP(O)(=O)O)1)([H])COP(O)(=O)O)([H])n3(c2(c(c(N)ncn2)nc3)))
SYNONYMS - PAP
SYNONYMS - phosphoadenosine phosphate
SYNONYMS - adenosine 3',5'-bisphosphate
//
UNIQUE-ID - CPD-4284
TYPES - Unclassified-Compounds
COMMON-NAME - 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1
ATOM-CHARGES - (26 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 289.307
MONOISOTOPIC-MW - 289.1075986562
SMILES - c1(c(ccc2(c1OCC(C2(O([H])[H+])[H])([H])c3(ccc(cc3O)OC)))O[H])
//
UNIQUE-ID - CPD4KF-11
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - oryzalexin S
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
CITATIONS - mohan96
CITATIONS - peters06
MOLECULAR-WEIGHT - 304.472
MONOISOTOPIC-MW - 304.2402302714
SMILES - C1(C(O)CC(CO)(C2(C(C)1C34(CCC(C(C)=CC(CC2)3)C4))[H])C)
//
UNIQUE-ID - OXIDIZED-ACCEPTOR
TYPES - Unclassified-Compounds
COMMON-NAME - an oxidized acceptor
//
UNIQUE-ID - T-POLY-C-DECAPRENYL-DIPHOSPHATE
TYPES - Unclassified-Compounds
COMMON-NAME - di-trans,poly-cis-decaprenyl diphosphate
CHEMICAL-FORMULA - (C 50)
CHEMICAL-FORMULA - (H 84)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 859.157
MONOISOTOPIC-MW - 858.5692280710999
SMILES - CC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(=O)O)C)C)C
SYNONYMS - di-trans-poly-cis-decaprenyl diphosphate
//
UNIQUE-ID - N6-DIMETHYLALLYLADENINE
TYPES - Unclassified-Compounds
COMMON-NAME - N6-dimethylallyladenine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 5)
MOLECULAR-WEIGHT - 203.246
MONOISOTOPIC-MW - 202.1092704112
SMILES - CC(C)=CCNc1(ncnc2(ncnc12))
SYNONYMS - N(6)-dimethylallyladenine
//
UNIQUE-ID - CPD4KF-34
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - phytocassane B
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 4)
CITATIONS - peters06
MOLECULAR-WEIGHT - 334.455
MONOISOTOPIC-MW - 334.2144094514
SMILES - C3(C2(C)(C([H])(CCC1([H])(C([H])(C(=O)C=C(C(C)1)C=C)2))C(C)(C)C(O)C3O))O
//
UNIQUE-ID - SUCCINATE-SEMIALDEHYDE-THIAMINE-PPI
TYPES - Unclassified-Compounds
COMMON-NAME - succinate-semialdehyde-thiamine PPi
ATOM-CHARGES - (28 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C05816" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 527.402
MONOISOTOPIC-MW - 527.0766617543
SMILES - P(OCCc2(c([n+](Cc1(cnc(C)nc(N)1))cs2)C))(=O)(O)OP(OC(O)CCC(O)=O)(O)=O
SYNONYMS - Succinate semialdehyde-thiamin diphosphate anion
SYNONYMS - succinate-semialdehyde-thiamine pyrophosphate
SYNONYMS - succinate-semialdehyde-thiamin pyrophosphate
SYNONYMS - succinate-semialdehyde-thiamin PPi
//
UNIQUE-ID - OCTANOYL-COA
TYPES - Unclassified-Compounds
COMMON-NAME - octanoyl-CoA
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 893.732
MONOISOTOPIC-MW - 893.2196734370999
SMILES - O3(C(n2(cnc1(c(ncnc12)N)))C(C(OP(O)(=O)O)C(COP(OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)CCCCCCC)=O)(O)=O)(=O)O)3)O)
SUPERATOMS - COA-GROUP
SYNONYMS - capryloyl-CoA
SYNONYMS - octanoyl-CoA
//
UNIQUE-ID - 3-AMINO-PROPANAL
TYPES - Unclassified-Compounds
COMMON-NAME - 3-amino-propanal
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 73.094
MONOISOTOPIC-MW - 73.052763852
SMILES - [H]C(=O)CCN
//
UNIQUE-ID - CPD-4283
TYPES - Unclassified-Compounds
COMMON-NAME - 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2
ATOM-CHARGES - (12 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 291.323
MONOISOTOPIC-MW - 290.1154236883
SMILES - c1(c(ccc2(c1OCC([C+]2[H])([H])c3(ccc(cc3O[H])OC)))O)
//
UNIQUE-ID - CPD4KF-7
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - 9β-pimara-7,15-diene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CITATIONS - kanno06
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C1(CCC(C2(C1(C3(C(=CC2)CC(CC3)(C=C)C)[H])C)[H])(C)C)
SYNONYMS - 9beta-pimara-7,15-diene
SYNONYMS - 9beta-hydroxy-pimara-7,15-diene
//
UNIQUE-ID - CPD-4285
TYPES - Unclassified-Compounds
COMMON-NAME - 7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2
ATOM-CHARGES - (27 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 289.307
MONOISOTOPIC-MW - 289.1075986562
SMILES - C1(C(C=CC2(C=1OCC(C=2[H])([H])c3(ccc(cc3O[H])OC)))=O[H+])
//
UNIQUE-ID - 2-AMINO-3-CARBOXYMUCONATE_SEMIALDEHYDE
TYPES - Unclassified-Compounds
COMMON-NAME - 2-amino-3-carboxymuconate semialdehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 185.136
MONOISOTOPIC-MW - 185.0324223404
SMILES - O=C([H])C=CC(=C(C(=O)O)N)C(O)=O
SYNONYMS - 2-amino-3-carboxymuconate-6-semialdehyde
SYNONYMS - ACS
//
UNIQUE-ID - CPD-3401
TYPES - Unclassified-Compounds
COMMON-NAME - (-)-vestitone
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 286.284
MONOISOTOPIC-MW - 286.0841235599
SMILES - c1(c(ccc2(c1OCC(C2=O)([H])c3(ccc(cc3O)OC)))O)
SYNONYMS - (3R)-vestitone
//
UNIQUE-ID - CPD4KF-1
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-isokaurene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CITATIONS - xu07
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C1(CCC(C2(C1(C3(C4(CC2)(CC(CC3)C(=C4)C))[H])C))(C)C)
SYNONYMS - ent-isokaurene
//
UNIQUE-ID - HYDROXYCINNAMOYL-COA
TYPES - Unclassified-Compounds
COMMON-NAME - hydroxycinnamoyl-CoA
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C06362" NIL |qwan| 3372092396 NIL NIL)
MOLECULAR-WEIGHT - 915.695
MONOISOTOPIC-MW - 915.1676378666
SMILES - [H]C4(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1(ccccc1))(OC([H])(n3(cnc2(c(N)ncnc23)))C([H])(O)C([H])(OP(=O)(O)O)4)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - 35734-PENTAHYDROXYFLAVONE
TYPES - Unclassified-Compounds
COMMON-NAME - 3,5,7,3',4'-pentahydroflavone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (NCI "9219")
DBLINKS - (CAS "117-39-5")
MOLECULAR-WEIGHT - 302.24
MONOISOTOPIC-MW - 302.04265267569997
SMILES - O=C2(C(=C(OC1(C=C(C=C(O)C=12)O))C3(C=CC(O)=C(O)C=3))O)
//
UNIQUE-ID - CPD4KF-186
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-cassa-12,15-diene-3α-ol-11-keto
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
CITATIONS - Kanno06
CITATIONS - peters06
MOLECULAR-WEIGHT - 302.456
MONOISOTOPIC-MW - 302.2245802072
SMILES - C3(C2(C)(C([H])(CCC1(C(C(=CC(C12)=O)C=C)C)[H])C(C)(C)C(O)C3))
SYNONYMS - ent-cassa-12,15-diene-3alpha-ol-11-keto
SYNONYMS - ent-cassadiene-3α-ol-11-keto
SYNONYMS - ent-cassadiene-3alpha-ol-11-keto
//
UNIQUE-ID - CPD4KF-195
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-cassa-12,15-diene-2,3α-ol-11-keto
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 3)
CITATIONS - Kanno06
CITATIONS - peters06
MOLECULAR-WEIGHT - 318.455
MONOISOTOPIC-MW - 318.2194948293
SMILES - C1(C(C(C(C2(C1(C3(C([H])(CC2)C(C)C(C=C)=CC(=O)3))C)[H])(C)C)O)O)
SYNONYMS - ent-cassa-12,15-diene-2,3alpha-ol-11-keto
SYNONYMS - ent-cassadiene-2,3α-ol-11-keto
SYNONYMS - ent-cassadiene-2,3alpha-ol-11-keto
//
UNIQUE-ID - CPD-8584
TYPES - Unclassified-Compounds
COMMON-NAME - a dinucleotide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (R1 1)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01910" NIL |qwan| 3371422127 NIL NIL)
SMILES - C1(OC(C(O)C(O)1)[R1])(COP(=O)(O)OP(=O)(O)OCC2(OC(C(O)C(O)2)[R2]))
//
UNIQUE-ID - AN-EPOXIDE
TYPES - Unclassified-Compounds
COMMON-NAME - epoxide
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (R 2)
SMILES - O1([R][R]1)
//
UNIQUE-ID - T-POLY-C-UNDECAPRENYL-DIPHOSPHATE
TYPES - Unclassified-Compounds
COMMON-NAME - di-trans,poly-cis-undecaprenyl diphosphate
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 92)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (PUBCHEM "5280700" NIL |caspi| 3367678664 NIL NIL)
MOLECULAR-WEIGHT - 927.275
MONOISOTOPIC-MW - 926.6318283278999
SMILES - CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(OP(O)(=O)O)(=O)O)C)C)C)C)C)C)C)C
SYNONYMS - di-trans-poly-cis-undecaprenyl diphosphate
//
UNIQUE-ID - OXOCINNAMOYL-COA
TYPES - Unclassified-Compounds
COMMON-NAME - oxocinnamoyl-CoA
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 913.679
MONOISOTOPIC-MW - 913.1519878024
SMILES - OP(OP(O)(OCC(C(O)C(=O)NCCC(NCCSC(CC(c1(ccccc1))=O)=O)=O)(C)C)=O)(=O)OCC4(OC(n2(c3(c(nc2)c(N)ncn3)))(C(O)(C([H])4OP(O)(O)=O)[H])[H])[H]
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CPD-84
TYPES - Unclassified-Compounds
COMMON-NAME - 2,3-diketo-5-methylthio-1-phosphopentane
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 242.183
MONOISOTOPIC-MW - 242.0013952857
SMILES - O=C(C(COP(O)(O)=O)=O)CCSC
SYNONYMS - DKM-1-P
SYNONYMS - 1-phospho-2,3-diketo-5-methylthiopentane
SYNONYMS - 1-phosphoryloxy-2,3-diketo-5-methylthiopentane
//
UNIQUE-ID - CPD4KF-185
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-cassa-12,15-diene-3α-ol
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 1)
CITATIONS - Kanno06
CITATIONS - peters06
MOLECULAR-WEIGHT - 288.472
MONOISOTOPIC-MW - 288.2453156493
SMILES - C1(CC(C(C2(C1(C3(C([H])(CC2)C(C)C(C=C)=CC3))C)[H])(C)C)O)
SYNONYMS - ent-cassa-12,15-diene-3alpha-ol
SYNONYMS - ent-cassadiene-3α-ol
SYNONYMS - ent-cassadiene-3alpha-ol
//
UNIQUE-ID - CPD-8585
TYPES - Unclassified-Compounds
COMMON-NAME - mononucleotide
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (R 1)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C02171" NIL |qwan| 3371422334 NIL NIL)
SMILES - P(OCC1(C(C(O)C(O1)[R])O))(O)(O)=O
//
UNIQUE-ID - CALYCOSIN
TYPES - Unclassified-Compounds
COMMON-NAME - calycosin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS 20575-57-9 NIL |hartmut| 3316550128 NIL NIL)
MOLECULAR-WEIGHT - 284.268
MONOISOTOPIC-MW - 284.0684734957
SMILES - c3(O)(cc(C2(C(=O)c1(c(cc(cc1)O)OC=2)))ccc(OC)3)
SYNONYMS - 3'-hydroxyformononetin
//
UNIQUE-ID - CPD-4281
TYPES - Unclassified-Compounds
COMMON-NAME - 7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1
ATOM-CHARGES - (23 1)
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 289.307
MONOISOTOPIC-MW - 289.1075986562
SMILES - c1(c(ccc2(c1OCC(C2([O+]([H])[H])[H])([H])c3(ccc(cc3O)OC)))O)
//
UNIQUE-ID - F-BETA-D-FRUCTOSYLSUCROSE
TYPES - Unclassified-Compounds
COMMON-NAME - β-D-fructofuranosyl-(2->1)-β-D-fructofuranosyl α-D-glucopyranoside
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
DBLINKS - (PUBCHEM "440080" NIL |hopkinso| 3317147545 NIL NIL)
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - OCC3(C(C(C(C(OC1(C(C(C(O1)CO)O)O)COC2(C(C(C(O2)CO)O)O)CO)O3)O)O)O)
SYNONYMS - 2-[2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl] oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SYNONYMS - 1F-β-D-fructosylsucrose
//
UNIQUE-ID - CARBOXYHEXENEDIOATE
TYPES - Unclassified-Compounds
COMMON-NAME - 3-carboxyhex-2-enedioate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 188.137
MONOISOTOPIC-MW - 188.0320879894
SMILES - OC(CCC(=CC(O)=O)C(O)=O)=O
SYNONYMS - 3-carboxyhex-2-enedioate
SYNONYMS - But-1-ene-1,2,4-tricarboxylate
//
UNIQUE-ID - CPD4KF-8
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - momilactone A
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 3)
CITATIONS - shimura07
CITATIONS - mohan96
MOLECULAR-WEIGHT - 314.424
MONOISOTOPIC-MW - 314.1881947009
SMILES - C4(C2(C)(C3([H])(C(C=C1(CC(C)(C=C)CCC([H])12))(OC(C3(C(C4)=O)C)=O)[H])))
//
UNIQUE-ID - CPD4KF-10
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - oryzalexin A
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
CITATIONS - mohan96
CITATIONS - kono85
CITATIONS - akatsuka85
CITATIONS - peters06
MOLECULAR-WEIGHT - 302.456
MONOISOTOPIC-MW - 302.2245802072
SMILES - C1(CC(O)C(C)(C2(C1(C3(C(C(C2)=O)=CC(CC3)(C=C)C)[H])C)[H])C)
SYNONYMS - 3-Hydroxy-7-oxo-sandaracopimaradien
SYNONYMS - 3-Hydroxy-7-oxo-sandaracopimaradiene
//
UNIQUE-ID - CPD4KF-2
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-pimaradiene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CITATIONS - morrone06
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C3(C2(C)(C(CCC1(=CC(C=C)(CCC12)C))C(C)(C)CC3))
SYNONYMS - ent-pimaradiene
SYNONYMS - pimara-8(14),15-diene
//
UNIQUE-ID - CPD4KF-0
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - ent-cassa-12,15-diene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 34)
CITATIONS - Kanno06
CITATIONS - peters06
MOLECULAR-WEIGHT - 274.489
MONOISOTOPIC-MW - 274.2660510914
SMILES - C3(C2(C)(C([H])(CCC1(C(C(CCC([H])12)C=C)C)[H])C(C)(C)CC3))
SYNONYMS - ent-cassa-12,15-diene
SYNONYMS - ent-cassadiene
//
UNIQUE-ID - E-4-HYDROXY-3-METHYLBUT-2-EN-1-YL-DIPH
TYPES - Unclassified-Compounds
COMMON-NAME - (E)-4-hydroxy-3-methylbut 2-en-1-yl diphosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 262.093
MONOISOTOPIC-MW - 262.000740382
SMILES - CC(=CCOP(=O)(O)OP(=O)(O)O)CO
//
UNIQUE-ID - CPD4KF-170
TYPES - Unclassified-Compounds
//
UNIQUE-ID - CPD4KF-9
TYPES - Diterpenes
TYPES - Unclassified-Compounds
COMMON-NAME - momilactone B
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 4)
CITATIONS - shimura07
MOLECULAR-WEIGHT - 330.423
MONOISOTOPIC-MW - 330.183109323
SMILES - C5(C24(COC(C3(C([H])(C([H])(C=C1(CC(C)(C=C)CCC([H])12))OC3=O)4)C)(C5)O))
//
UNIQUE-ID - SOLANYL-PYROPHOSPHATE
TYPES - Unclassified-Compounds
COMMON-NAME - solanyl pyrophosphate
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 791.039
MONOISOTOPIC-MW - 790.5066278143
SMILES - CC(=CCCC(=CCCC(C)=CCOP(=O)(O)OP(O)(O)=O)C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
//
UNIQUE-ID - CPD-686
TYPES - Precorrins
COMMON-NAME - precorrin-8x
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 60)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 14)
MOLECULAR-WEIGHT - 880.987
MONOISOTOPIC-MW - 880.4106026562
SMILES - C3(C)(=C1(C(C(CCC(=O)O)C(=N1)CC2(C(=C(CCC(=O)O)C(=N2)C(C5(C(C(C(C4(N=C3C(CCC(O)=O)C(CC(=O)O)(C)4)C)(N=5)[H])CC(=O)O)(C)CCC(=O)O))C)C)C)(CC(=O)O)C))
//
UNIQUE-ID - CPD-643
TYPES - Precorrins
COMMON-NAME - precorrin-3B
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 17)
MOLECULAR-WEIGHT - 894.885
MONOISOTOPIC-MW - 892.3014461373
SMILES - CC3(O)(c6(nc(Cc5(nc(CC4(N=C(C=C1(NC2(OC(=O)CC(C)(C(CCC(=O)O)1)2)3))C(C)(CC(=O)O)C(CCC(=O)O)=4))c(CC(=O)O)c(CCC(=O)O)5))c(CCC(=O)O)c(CC(=O)O)6))
//
UNIQUE-ID - CPD-651
TYPES - Precorrins
COMMON-NAME - precorrin-4
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 51)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 17)
MOLECULAR-WEIGHT - 908.911
MONOISOTOPIC-MW - 907.3249212336001
SMILES - CC(=O)C25(NC(=CC4(=NC(Cc3(nc(CC1(=NC(=C(CC(=O)O)C(C)(CCC(=O)O)1)2))c(CCC(=O)O)c(CC(=O)O)3))=C(CCC(=O)O)C(C)(CC(=O)O)4))C(CCC(=O)O)C(C)(CC(=O)O)5)
//
UNIQUE-ID - DIHYDROSIROHYDROCHLORIN
TYPES - Precorrins
COMMON-NAME - precorrin-2
CHEMICAL-FORMULA - (C 42)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
DBLINKS - (CAS "65207-12-7" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C02463" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 864.858
MONOISOTOPIC-MW - 862.290881451
SMILES - C3(C5(C(C(C(=Cc4(c(c(CCC(O)=O)c(Cc1(c(CCC(O)=O)c(CC(=O)O)c(n1)C=C2(NC(C(C)(CC(O)=O)C2CCC(O)=O)=3)))n4)CC(O)=O))N=5)(C)CC(O)=O)CCC(=O)O))
SYNONYMS - dihydrosirohydrochlorin
//
UNIQUE-ID - CPD-675
TYPES - Precorrins
COMMON-NAME - precorrin-6x
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 54)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 894.928
MONOISOTOPIC-MW - 894.3534817078
SMILES - C3(C1(C(C(CCC(=O)O)=C(N=1)CC2(C(=C(CCC(=O)O)C(N2)=CC5(C(C(=C(C4(NC=3C(CCC(O)=O)C(CC(=O)O)(C)4)C)N=5)CC(=O)O)(C)CCC(=O)O))CC(O)=O)C)(CC(=O)O)C))
SYNONYMS - precorrin-6A
//
UNIQUE-ID - CPD-662
TYPES - Precorrins
COMMON-NAME - precorrin-5
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 54)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 17)
MOLECULAR-WEIGHT - 922.938
MONOISOTOPIC-MW - 922.3483963299001
SMILES - C3(C1(C(C(CCC(=O)O)=C(N=1)CC2(C(=C(CCC(=O)O)C(=N2)CC5(C(C(=C(C4(NC=3C(CCC(O)=O)C(CC(=O)O)(C)4)C(=O)C)N=5)CC(=O)O)(C)CCC(=O)O))CC(O)=O)C)(CC(=O)O)C))
//
UNIQUE-ID - CPD-679
TYPES - Precorrins
COMMON-NAME - precorrin-6y
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 896.944
MONOISOTOPIC-MW - 896.369131772
SMILES - C3(C1(C(C(CCC(=O)O)=C(N=1)CC2(C(=C(CCC(=O)O)C(N2)=CC5(C(C(C(C4(NC=3C(CCC(O)=O)C(CC(=O)O)(C)4)C)(N=5)[H])CC(=O)O)(C)CCC(=O)O))CC(O)=O)C)(CC(=O)O)C))
SYNONYMS - precorrin-6B
//
UNIQUE-ID - CPD-7061
TYPES - Chlorins
COMMON-NAME - pheophorbide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 592.693
MONOISOTOPIC-MW - 590.2529202227
SMILES - C13(C(=C(C(=N1)C=c2(nc6(c(c2C)C(C(C(C5(=NC(=Cc4(nc(C=3)c(c4C)C=C))C(C5CCC(O)=O)C))=6)C(OC)=O)=O)))CC)C)
SYNONYMS - pheide a
//
UNIQUE-ID - CPD-8155
TYPES - Chlorins
COMMON-NAME - pheophytin a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 871.213
MONOISOTOPIC-MW - 868.5502714425
SMILES - O(CC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C(=O)CCC1(C(C)C6(N=C1C3(C(C(OC)=O)C(=O)C2(=C(C)C(=NC2=3)C=c4(nc(c(C)c(CC)4)=Cc5(nc(c(C)c(C=C)5)C=6))))))
//
UNIQUE-ID - DIVINYL-PROTOCHLOROPHYLLIDE-A
TYPES - Organometallics
TYPES - Chlorins
COMMON-NAME - divinyl protochlorophyllide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 610.951
MONOISOTOPIC-MW - 610.2066619943
SMILES - C12(C(=C(C5(=N1[Mg]89(n3(c(C=2)c(c(c3C=C4(N(=C(C(=C4C)CCC(O)=O)C7(C(C(c6(c(c(=C5)n(c6=7)8)C))=O)C(OC)=O))9))C)C=C))))C=C)C)
SYNONYMS - divinylprotochlorophyllide
SYNONYMS - divinyl protochlrophyllide a
//
UNIQUE-ID - MONO-VINYL-PROTOCHLOROPHYLLIDE-A
TYPES - Organometallics
TYPES - Chlorins
COMMON-NAME - monovinyl protochlorophyllide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
DBLINKS - (LIGAND-CPD "C02880" NIL |sreddy| 3295644193 NIL NIL)
DBLINKS - (CAS "14751-08-7")
MOLECULAR-WEIGHT - 612.967
MONOISOTOPIC-MW - 612.2223120584999
SMILES - C12(C(=C(C5(=N1[Mg]89(n3(c(C=2)c(c(c3C=C4(N(=C(C(=C4C)CCC(O)=O)C7(C(C(c6(c(c(=C5)n(c6=7)8)C))=O)C(OC)=O))9))C)C=C))))CC)C)
SYNONYMS - protochlorophyllide
SYNONYMS - monovinyl protochlrophyllide a
//
UNIQUE-ID - CHLOROPHYLLIDE-A
TYPES - Organometallics
TYPES - Chlorophylls
COMMON-NAME - chlorophyllide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 614.982
MONOISOTOPIC-MW - 614.2379621227001
SMILES - C12(C(=C(C5(=N1[Mg]89(n3(c(C=2)c(c(c3C=C4(N(=C(C(C4C)CCC(O)=O)C7(C(C(c6(c(c(=C5)n(c6=7)8)C))=O)C(OC)=O))9))C)C=C))))CC)C)
SYNONYMS - chlorophyllide a
//
UNIQUE-ID - CHLOROPHYLL-A
TYPES - Organometallics
TYPES - Chlorophylls
COMMON-NAME - chlorophyll a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 893.503
MONOISOTOPIC-MW - 892.5353133425001
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)C))c(c8C)C=C)))C9C))))=O)=C(CCCC(CCCC(CCCC(C)C)C)C)C
SYNONYMS - chlorophyll a
//
UNIQUE-ID - CHLOROPHYLL-B
TYPES - Organometallics
TYPES - Chlorophylls
COMMON-NAME - chlorophyll b
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 70)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 907.486
MONOISOTOPIC-MW - 906.5145779003999
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)C=O))c(c8C)C=C)))C9C))))=O)=C(CCCC(CCCC(CCCC(C)C)C)C)C
SYNONYMS - chlorophyll b
//
UNIQUE-ID - MG-PROTOPORPHYRIN
TYPES - Organometallics
TYPES - Porphyrins
COMMON-NAME - Mg-protoporphyrin
CHEMICAL-FORMULA - (C 34)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 584.956
MONOISOTOPIC-MW - 584.2273974364
SMILES - c16(n8(c(c(c1C)CCC(O)=O)=CC2(C(=C(C7(N=2[Mg]5(n3(c(c(c(c3C=C4(C(=C(C(=N45)C=6)C=C)C))C=C)C)C=7))8))C)CCC(=O)O)))
SYNONYMS - Mg-protoporphyrin IX
SYNONYMS - Mg-protoporphyrin
SYNONYMS - magnesium protoporphyrin
SYNONYMS - MgP
//
UNIQUE-ID - CPD-7063
TYPES - Porphyrins
COMMON-NAME - RCC
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 626.708
MONOISOTOPIC-MW - 624.2583995311
SMILES - c1(c(c(c(n1)Cc2(nc5(c(c2C)C(C(C(=C4(N=C(C=C3(NC(C(=C3C)C=C)=O))C(C4CCC(O)=O)C))5)C(OC)=O)=O)))CC)C)C(=O)[H]
SYNONYMS - red chlorophyll catabolite
SYNONYMS - red bilin
//
UNIQUE-ID - PROTOPORPHYRINOGEN
TYPES - Porphyrins
COMMON-NAME - protoporphyrinogen IX
CHEMICAL-FORMULA - (C 34)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C01079" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "7412-77-3")
MOLECULAR-WEIGHT - 568.714
MONOISOTOPIC-MW - 564.2736556648
SMILES - c15(nc(c(c1C)CCC(O)=O)Cc2(c(c(c(n2)Cc3(nc(c(c3C)C=C)Cc4(c(c(c(n4)C5)C=C)C)))C)CCC(=O)O))
SYNONYMS - protoporphyrinogen
SYSTEMATIC-NAME - 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-
//
UNIQUE-ID - PROTOPORPHYRIN_IX
TYPES - Porphyrins
COMMON-NAME - protoporphyrin IX
CHEMICAL-FORMULA - (C 34)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C02191" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "553-12-8")
MOLECULAR-WEIGHT - 562.667
MONOISOTOPIC-MW - 560.2423555364
SMILES - Cc1(c2(C=C5(C(C=C)=C(C)C(C=c4(c(C=C)c(C)c(=CC3(C(C)=C(CCC(O)=O)C(=Cc(c(CCC(O)=O)1)n2)N=3))n4))=N5)))
SYNONYMS - protoporphyrin
//
UNIQUE-ID - UROPORPHYRINOGEN-III
TYPES - Porphyrins
COMMON-NAME - uroporphyrinogen-III
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
DBLINKS - (LIGAND-CPD "C01051" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "1976-85-8")
MOLECULAR-WEIGHT - 836.805
MONOISOTOPIC-MW - 832.2439312583999
SMILES - c15(nc(c(c1CC(=O)O)CCC(O)=O)Cc2(c(c(c(n2)Cc3(nc(c(c3CC(=O)O)CCC(O)=O)Cc4(c(c(c(n4)C5)CCC(=O)O)CC(O)=O)))CC(O)=O)CCC(=O)O))
//
UNIQUE-ID - MG-PROTOPORPHYRIN-MONOMETHYL-ESTER
TYPES - Organometallics
TYPES - Porphyrins
COMMON-NAME - Mg-protoporphyrin monomethyl ester
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 598.983
MONOISOTOPIC-MW - 598.2430475006001
SMILES - c16(n8(c(c(c1C)CCC(OC)=O)=CC2(C(=C(C7(N=2[Mg]5(n3(c(c(c(c3C=C4(C(=C(C(=N45)C=6)C=C)C))C=C)C)C=7))8))C)CCC(=O)O)))
SYNONYMS - magnesium-protoporphyrin IX 13-monomethyl ester
SYNONYMS - Mg-protoporphyrin monomethyl ester
SYNONYMS - magnesium protoporphyrin monomethyl ester
SYNONYMS - MgPMME
SYNONYMS - magnesium-protoporphyrin IX 13-methyl ester
SYNONYMS - MgP monomethyl ester
//
UNIQUE-ID - HEME_O
TYPES - Organometallics
TYPES - Hemes
COMMON-NAME - heme o
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 58)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (FE 1)
MOLECULAR-WEIGHT - 838.868
MONOISOTOPIC-MW - 838.3756630931
SMILES - Cc1(c2(C=C6(C(C=C)=C(C)C5(C=c4(c(C(CCC=C(CCC=C(CCC=C(C)C)C)C)O)c(C)c3(=CC7(C(C)=C(CCC(O)=O)C8(=Cc(c(CCC(O)=O)1)n2[Fe](n34)(N=56)N=78))))))))
//
UNIQUE-ID - PROTOHEME
TYPES - Organometallics
TYPES - Hemes
COMMON-NAME - protoheme IX
CHEMICAL-FORMULA - (C 34)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (FE 1)
COMMENT - 'heme' is usually understood as any tetrapyrrolic chelate of iron.
/The terms 'ferroheme' and 'ferriheme' refer to the Fe(II) and Fe(III) oxidation states in heme
/(even though Fe(IV) is found as a catalytic intermediate in some systems).
/
/Heme b is the iron chelate of |FRAME: PROTOPORPHYRIN_IX|, and is part of cytochromes
/b.
/Cytochromes b are cytochromes with protoheme as prosthetic group but which lack a covalent
/bond between the porphyrin and the protein.
DBLINKS - (LIGAND-CPD "C00032" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "14875-96-8")
MOLECULAR-WEIGHT - 616.498
MONOISOTOPIC-MW - 616.1772976364
SMILES - Cc7(c(c8(n6([Fe]24(N1(C(C(=C(C=1C=c3(n2c(c(c3C)C=C)=CC5(=N4C(C(=C5C)C=C)=Cc67)))C)CCC(=O)O)=C8)))))CCC(=O)O)
SYNONYMS - heme
SYNONYMS - hemin
SYNONYMS - ferroprotoporphyrin
SYNONYMS - protoheme
SYNONYMS - heme b
SYNONYMS - hematin
SYNONYMS - haemin
//
UNIQUE-ID - FMN
TYPES - Redox-Electron-Carriers
COMMON-NAME - FMN
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "710" NIL |keseler| 3372102529 NIL NIL)
DBLINKS - (LIGAND-CPD "C00061" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "146-17-8")
MOLECULAR-WEIGHT - 456.348
MONOISOTOPIC-MW - 456.10461480379996
SMILES - C(C(COP(O)(=O)O)O)(C(Cn1(c3(=NC(NC(c(nc2(c1cc(c(c2)C)C))3)=O)=O)))O)O
SYNONYMS - flavin mononucleotide
//
UNIQUE-ID - FADH2
TYPES - Redox-Electron-Carriers
COMMON-NAME - FADH2
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 35)
CHEMICAL-FORMULA - (N 9)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01352" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "1910-41-4")
MOLECULAR-WEIGHT - 787.572
MONOISOTOPIC-MW - 787.1727845217999
SMILES - n6([H])(c(c4(c(N(CC(O)C(O)C(COP(=O)(O)OP(=O)(OCC1(C(O)(C(C(O1)(n2(c3(ncnc(c(nc2)3)N)))[H])(O)[H])[H]))O)O)c5(cc(C)c(cc(N([H])4)5)C))n([H])c6=O))=O)
SYNONYMS - flavin adenine dinucleotide reduced
SYNONYMS - 1,5-dihydro-FAD
//
UNIQUE-ID - FAD
TYPES - Redox-Electron-Carriers
COMMON-NAME - FAD
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (N 9)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00016" NIL |keseler| 3341252030 NIL NIL)
DBLINKS - (CAS "146-14-5")
MOLECULAR-WEIGHT - 785.556
MONOISOTOPIC-MW - 785.1571344575999
SMILES - N1([H])(C(N=c5(c(C1=O)nc6(cc(c(C)cc(n(CC(O)C(C(COP(=O)(OP(=O)(OCC4(OC([H])(n3(c2(ncnc(c2nc3)N)))C(C4(O)[H])([H])O))O)O)O)O)5)6)C)))=O)
SYNONYMS - flavin adenine dinucleotide oxidized
SYNONYMS - flavin adenine dinucleotide
SYNONYMS - flavitan
//
UNIQUE-ID - FMNH2
TYPES - Redox-Electron-Carriers
COMMON-NAME - FMNH2
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "67-63-0" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 458.364
MONOISOTOPIC-MW - 458.120264868
SMILES - OC(C(O)C(COP(O)(=O)O)O)CN1(c3(cc(c(C)cc(Nc2(c(n([H])c(=O)n(c12)[H])=O))3)C))
SYNONYMS - Reduced FMN
SYNONYMS - reduced flavin mononucleotide
//
UNIQUE-ID - NADPH
TYPES - NADH-P-OR-NOP
COMMON-NAME - NADPH
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (CAS "2646-71-1" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00005" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 745.426
MONOISOTOPIC-MW - 745.0911021051
SMILES - O=P(OP(=O)(O)OCC1(C(C(C(O1)N2(C=C(CC=C2)C(=O)N))O)O))(OCC5(C(C(C(n4(c3(c(c(ncn3)N)nc4)))O5)OP(O)(O)=O)O))O
SYNONYMS - Nicotinamide adenine dinucleotide phosphate - reduced
SYNONYMS - NADPH+H+
SYNONYMS - NADPH2
SYNONYMS - NADPH2
SYNONYMS - dihydrotriphosphopyridine nucleotide
SYNONYMS - dihydrotriphosphopyridine nucleotide reduced
SYNONYMS - dihydronicotinamide adenine dinucleotide phosphate
SYNONYMS - dihydronicotinamide adenine dinucleotide phosphate reduced
SYNONYMS - NADP-reduced
SYNONYMS - NADP-red
SYNONYMS - NADPH+H+
SYNONYMS - TPNH
SYNONYMS - dihydronicotinamide adenine dinucleotide-P
SYNONYMS - NADP(H)
//
UNIQUE-ID - NADH
TYPES - NADH-P-OR-NOP
COMMON-NAME - NADH
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 29)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "53-84-9" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00004" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 665.446
MONOISOTOPIC-MW - 665.1247716966999
SMILES - C(OP(=O)(O)OP(=O)(OCC1(C([H])(O)C(O)(C([H])(O1)n3(c2(c(c(N)ncn2)nc3)))[H])[H])O)C4([H])(C(O)([H])C(C([H])(O4)N5(C=C(C(N)=O)C([H])(C=C5)[H]))([H])O)
SYNONYMS - NADH2
SYNONYMS - NADH2
SYNONYMS - dihydrodiphosphopyridine nucleotide
SYNONYMS - diphosphopyridine nucleotide reduced
SYNONYMS - dihydronicotinamide adenine dinucleotide
SYNONYMS - nicotinamide adenine dinucleotide reduced
SYNONYMS - NAD-reduced
SYNONYMS - NADH+H+
SYNONYMS - DPNH
//
UNIQUE-ID - NAD
TYPES - NAD-P-OR-NOP
COMMON-NAME - NAD+
ATOM-CHARGES - (42 1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 2)
COMMENT - Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
DBLINKS - (LIGAND-CPD "C00003" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "53-84-9")
MOLECULAR-WEIGHT - 664.438
MONOISOTOPIC-MW - 664.1169466645999
SMILES - NC(=O)c1(ccc[n+](c1)C5(OC(COP(=O)(O)OP(=O)(O)OCC2(OC(C(O)C(O)2)n4(cnc3(c(N)ncnc34))))C(O)C(O)5))
SYNONYMS - beta-nicotinamide adenine dinucleotide
SYNONYMS - coenzyme I
SYNONYMS - diphosphopyridine nucleotide
SYNONYMS - diphosphopyridine nucleotide oxidized
SYNONYMS - nicotinamide adenine dinucleotide
SYNONYMS - nicotinamide adenine dinucleotide oxidized
SYNONYMS - NAD-oxidized
SYNONYMS - NAD-ox
SYNONYMS - NAD+
SYNONYMS - DPN+
SYNONYMS - DPN-ox
SYNONYMS - DPN
SYNONYMS - β-nicotinamide adenine dinucleotide
SYNONYMS - NAD
//
UNIQUE-ID - NADP
TYPES - NAD-P-OR-NOP
COMMON-NAME - NADP+
ATOM-CHARGES - (46 1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 29)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
COMMENT - Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
/
/Nicotinamide adenine dinucleotide (NAD) and its phosphorylated derivative, nicotinamide adenine dinucleotide
/phosphate (NADP) are two of the most important coenzymes in redox reactions in the cell.
/Generally, NAD is involved in catabolic reactions, while NADP is involved in anabolic reactions.
/Because of the positive charge on the nitrogen atom in the nicotinamide ring, the oxidized forms of these
/compounds are often depicted as NAD+ and NADP+, respectively.
DBLINKS - (LIGAND-CPD "C00006" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "53-59-8")
MOLECULAR-WEIGHT - 744.418
MONOISOTOPIC-MW - 744.083277073
SMILES - O=P(OP(=O)(O)OCC1(C(C(C(O1)[n+]2(cc(ccc2)C(=O)N))O)O))(OCC5(C(C(C(n4(c3(c(c(ncn3)N)nc4)))O5)OP(O)(O)=O)O))O
SYNONYMS - coenzyme II
SYNONYMS - triphosphopyridine nucleotide
SYNONYMS - nicotinamide adenine dinucleotide phosphate
SYNONYMS - NADP-oxidized
SYNONYMS - NADP-ox
SYNONYMS - NADP+
SYNONYMS - TPN
SYNONYMS - TPN+
SYNONYMS - TPN-ox
SYNONYMS - nicotinamide adenine dinucleotide-P
SYNONYMS - NADP(+)
SYNONYMS - NADP
//
UNIQUE-ID - HYDROQUINONE
TYPES - Benzenediols
TYPES - ETR-Quinols
COMMON-NAME - hydroquinone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "123-31-9" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00530" NIL |keseler| 3341776395 NIL NIL)
MOLECULAR-WEIGHT - 110.112
MONOISOTOPIC-MW - 110.03677943679999
SMILES - Oc1(ccc(O)cc1)
SYNONYMS - 1,4-benzenediol
SYNONYMS - hydroquinol
SYNONYMS - benzene-1,4-diol
//
UNIQUE-ID - UBIQUINOL-8
TYPES - Ubiquinols
COMMON-NAME - ubiquinol-8
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 78)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00390" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 731.153
MONOISOTOPIC-MW - 730.5900109922
SMILES - COC1(=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C(O)1)
SYNONYMS - ubiquinol(8)
//
UNIQUE-ID - REDUCED-MENAQUINONE
TYPES - Menaquinols
COMMON-NAME - menaquinol
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 2)
COMMENT - Different sources disagree somewhat regarding the length of the side chain in this structure. According to the Merck Index, a range of side change lengths are observed, with n=7,8,9 being the most common number of repeated units.
DBLINKS - (LIGAND-CPD "C05819" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 721.16
MONOISOTOPIC-MW - 720.5845316838
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC2(=C(C)C(O)c1(ccccc1C(O)2))
SYNONYMS - Menaquinol 8
SYNONYMS - reduced menaquinone
SYNONYMS - vitamin K2
//
UNIQUE-ID - 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE
TYPES - CPD-11501
TYPES - ETR-Quinones
COMMON-NAME - phylloquinone
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (NCI "270681")
DBLINKS - (CAS "84-80-0")
MOLECULAR-WEIGHT - 450.703
MONOISOTOPIC-MW - 450.34978072079997
SMILES - O=C2(C(=C(C(=O)C1(C=CC=CC=12))C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)
SYNONYMS - 2-methyl-3-phytyl-1,4-naphthoquinone
SYNONYMS - phytonadione
SYNONYMS - phytomenadione
SYNONYMS - 3-phytylmenadione
SYNONYMS - vitamin K1
//
UNIQUE-ID - DEMETHYLMENAQUINONE
TYPES - Demethylmenaquinones
COMMON-NAME - demethylmenaquinone-8
CHEMICAL-FORMULA - (C 50)
CHEMICAL-FORMULA - (H 70)
CHEMICAL-FORMULA - (O 2)
COMMENT - Menaquinones and demethaquinones are isoprenoid quinones of the naphthalene series, and are constituents of
/bacterial plasma membranes, where they play important roles in electron transfer and oxidative phosphorylation.
/Menaquinones and demethaquinones are named MK-n or DMK-n, respectively, where the n
/refers to the number of prenyl units present in the side chain.
/The major quinones found in bacteria are MK-8 and DMK-8, although minor amounts of MK-1 thruogh MK-14
/have been found |CITS: [7022156]|.
DBLINKS - (LIGAND-CPD "C05818" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 703.102
MONOISOTOPIC-MW - 702.5375814912
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=CC(=O)c2(ccccc(C(=O)1)2))
SYNONYMS - DMK-8
SYNONYMS - demethylmenaquinone
//
UNIQUE-ID - VITAMIN_K_2
TYPES - Menaquinones
TYPES - Vitamins
COMMON-NAME - menaquinone-8
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (O 2)
COMMENT - Menaquinones and demethaquinones are isoprenoid quinones of the naphthalene series, and are constituents of
/bacterial plasma membranes, where they play important roles in electron transfer and oxidative phosphorylation.
/Menaquinones and demethaquinones are named MK-n or DMK-n, respectively, where the n
/refers to the number of prenyl units present in the side chain.
/The major quinones found in bacteria are MK-8 and DMK-8, although minor amounts of MK-1 thruogh MK-14
/have been found |CITS: [7022156]|.
DBLINKS - (CAS "84-81-1" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00828" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 717.129
MONOISOTOPIC-MW - 716.5532315554
SMILES - CC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1(C(c2(c(C(C=1C)=O)cccc2))=O))C)C)C)C)C)C)C
SYNONYMS - vitamin K2
SYNONYMS - MK-8
SYNONYMS - menaquinone
//
UNIQUE-ID - PLASTOQUINONE-9
TYPES - PLASTOQUINONE
COMMON-NAME - plastoquinone-9
CHEMICAL-FORMULA - (C 53)
CHEMICAL-FORMULA - (H 84)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 753.245
MONOISOTOPIC-MW - 752.6471319405999
SMILES - C(CC=C(C)CCC=C(C)CCC=C(C)C)C(=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(C)=CCC1(=CC(C(=C(C1O)C)C)O))C)C)C)C
//
UNIQUE-ID - UBIQUINONE-8
TYPES - Ubiquinones
COMMON-NAME - ubiquinone-8
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "1339-63-5" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00399" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 727.121
MONOISOTOPIC-MW - 726.5587108638
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1(=C(C)C(=O)C(OC)=C(OC)C(=O)1)
SYNONYMS - ubiquinone(9)
SYNONYMS - coenzyme-Q8
SYNONYMS - Q-9
//
UNIQUE-ID - HS
TYPES - Inorganic-Compounds
COMMON-NAME - hydrogen sulfide
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "06/04/7783" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00283" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 34.076
MONOISOTOPIC-MW - 33.9877207542
SMILES - S([H])[H]
SYNONYMS - sulfide
SYNONYMS - H2S
//
UNIQUE-ID - PHENYL-PYRUVATE
TYPES - Tautomers
COMMON-NAME - phenylpyruvate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00166" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "156-06-9")
MOLECULAR-WEIGHT - 164.16
MONOISOTOPIC-MW - 164.0473441231
SMILES - C(C(=O)C(=O)O)c1(ccccc1)
SYNONYMS - phenylpyruvate
SYNONYMS - phenylpyruvic acid
SYNONYMS - α-ketohydrocinnamic acid
SYNONYMS - 3-phenyl-2-oxopropanoate
SYNONYMS - keto-phenylpyruvate
//
UNIQUE-ID - 3-CYANOPYRIDINE
TYPES - Nitriles
COMMON-NAME - 3-cyanopyridine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (NCI "17558")
DBLINKS - (CAS "100-54-9")
MOLECULAR-WEIGHT - 104.111
MONOISOTOPIC-MW - 104.0374481388
SMILES - C(C1(C=NC=CC=1))#N
//
UNIQUE-ID - ACRYLONITRILE
TYPES - Nitriles
COMMON-NAME - acrylonitrile
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (NCI "6362")
DBLINKS - (CAS "107-13-1")
MOLECULAR-WEIGHT - 53.063
MONOISOTOPIC-MW - 53.026549101499995
SMILES - C(=C)C#N
//
UNIQUE-ID - 2-HYDROXY-2-METHYLPROPANENITRILE
TYPES - Aliphatic-S-hydroxynitriles
COMMON-NAME - acetone cyanohydrin
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "131093")
DBLINKS - (CAS "75-86-5")
MOLECULAR-WEIGHT - 85.105
MONOISOTOPIC-MW - 85.052763852
SMILES - C(O)(C)(C)C#N
SYNONYMS - 2-hydroxy-2-methylpropanenitrile
SYNONYMS - 2-hydroxyisobutyronitrile
//
UNIQUE-ID - 7-8-DIHYDROPTEROATE
TYPES - Pteroates
COMMON-NAME - 7,8-dihydropteroate
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00921" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 314.303
MONOISOTOPIC-MW - 314.1127383469
SMILES - [H]n3(c(N)nc2(NCC(CNc1(ccc(cc1)C(=O)O))=Nc2c(=O)3))
SYNONYMS - dihydropterate
SYNONYMS - H2Pte
SYNONYMS - dihydropteroate
//
UNIQUE-ID - TRANS-2-HEXENOL
TYPES - Alcohols
COMMON-NAME - trans-2-hexenol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 100.16
MONOISOTOPIC-MW - 100.0888150073
SMILES - C(C=CCO)CC
//
UNIQUE-ID - CIS-3-HEXENOL
TYPES - Alcohols
COMMON-NAME - cis-3-hexenol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "74451")
DBLINKS - (CAS "928-96-1")
MOLECULAR-WEIGHT - 100.16
MONOISOTOPIC-MW - 100.0888150073
SMILES - C(CCO)=CCC
//
UNIQUE-ID - GLYCEROL
TYPES - Sugar-alcohols
COMMON-NAME - glycerol
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00116" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "56-81-5")
MOLECULAR-WEIGHT - 92.094
MONOISOTOPIC-MW - 92.0473441231
SMILES - C(CO)(O)CO
SYNONYMS - 1,2,3-trihydroxypropane
SYNONYMS - glycerin
SYNONYMS - 1,2,3-trihydroxypropanol
//
UNIQUE-ID - CPD-369
TYPES - Sugar-alcohols
COMMON-NAME - L-iditol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "488-45-9")
MOLECULAR-WEIGHT - 182.173
MONOISOTOPIC-MW - 182.079038182
SMILES - C(O)C(C(C(C(CO)O)O)O)O
//
UNIQUE-ID - L-ARABITOL
TYPES - Sugar-alcohols
COMMON-NAME - L-arabitol
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CHEBI "18403" NIL |taltman| 3452363567 NIL NIL)
DBLINKS - (PUBCHEM "439255" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C00532" NIL |kaipa| 3311532624 NIL NIL)
DBLINKS - (CAS "7643-75-6")
MOLECULAR-WEIGHT - 152.147
MONOISOTOPIC-MW - 152.0684734957
SMILES - C(C(CO)O)(C(CO)O)O
SYNONYMS - arabitol
SYNONYMS - arabinitol
SYNONYMS - 1,2,3,4,5-pentanepentol
SYNONYMS - L-arabinol
SYNONYMS - L-arabinitol
SYNONYMS - L-lyxitol
//
UNIQUE-ID - INDOL-YLACETYL-MYO-INOSITOL-ARABINOSIDE
TYPES - Inositols
COMMON-NAME - indole-3-yl-acetyl-myo-inositol L-arabinoside
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND-CPD "C04611" NIL |sreddy| 3300740685 NIL NIL)
MOLECULAR-WEIGHT - 469.444
MONOISOTOPIC-MW - 468.1505856829
SMILES - O=C(Cc1(cnc2(ccccc12)))OC4(C(O)C(O)C(OC3(OCC(O)C(O)C(O)3))C(O)C(O)4)
SYNONYMS - indole-3-yl-acetyl-myo-inositol 3-L-arabinoside
//
UNIQUE-ID - 5-O-INDOL-3-YLACETYL-MYO-ETCETERA
TYPES - Inositols
COMMON-NAME - 5-O-(indol-3-ylacetyl-myo-inositol) D-galactoside
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 12)
DBLINKS - (LIGAND-CPD "C04695" NIL |sreddy| 3300739561 NIL NIL)
MOLECULAR-WEIGHT - 499.471
MONOISOTOPIC-MW - 498.16115036919996
SMILES - O=C(Cc1(cnc2(ccccc12)))OC4(C(O)C(O)C(O)C(OC3(OC(CO)C(O)C(O)C(O)3))C(O)4)
//
UNIQUE-ID - CPD-165
TYPES - Inositols
COMMON-NAME - indol-3-yl-acetyl-myo-inositol
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 337.329
MONOISOTOPIC-MW - 337.1161519698
SMILES - [H]n3(cc(CC(=O)OC1(C(O)C(O)C(O)C(O)C(O)1))c2(ccccc23))
SYNONYMS - indole-3-acetyl-myo-inositol
SYNONYMS - Indole-3-ylacetyl-myo-inositol
SYNONYMS - indol-3-ylacetyl-1D-myo-inositol
//
UNIQUE-ID - MYO-INOSITOL
TYPES - Inositols
COMMON-NAME - myo-inositol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "6917-35-7" NIL |hopkinso| 3309793078 NIL NIL)
DBLINKS - (LIGAND "C00137" NIL |kaipa| 3311532643 NIL NIL)
DBLINKS - (CAS "87-89-8" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00137" NIL |kaipa| 3311532643 NIL NIL)
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - OC1(C(C(C(C(C1O)O)O)O)O)
SYNONYMS - mesoinositol
SYNONYMS - chiro-inositol
SYNONYMS - meso-inositol
SYNONYMS - inositol
//
UNIQUE-ID - CPD-458
TYPES - Galactosyl-Inositols
COMMON-NAME - galactinol
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - OC1(C(C(C(C(C1O)OC2(OC(C(C(C2O)O)O)CO))O)O)O)
SYNONYMS - 1-O-α-D-galactosyl-D-myo-inositol
SYNONYMS - 1-α-D-galactosyl-myo-inositol
SYNONYMS - α-D-galactosyl-(1->3)-1D-myo-inositol
//
UNIQUE-ID - CPD-8049
TYPES - Disaccharides
TYPES - Galactosyl-Inositols
TYPES - Methyl-Inositols
COMMON-NAME - ciceritol
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 518.468
MONOISOTOPIC-MW - 518.184685045
SMILES - C1(C(C(C(C(C1O)O)OC)O)OC2(OC(C(C(C2O)O)O)COC3(C(C(C(C(O3)CO)O)O)O)))O
SYNONYMS - O-α-D-galactopyranosyl-(1->6)-O-α-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol
//
UNIQUE-ID - CPD-8048
TYPES - Methyl-Inositols
TYPES - Galactosyl-Inositols
COMMON-NAME - galactopinitol B
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 356.326
MONOISOTOPIC-MW - 356.1318616135
SMILES - C1(C(C(C(C(C1O)O)O)OC)OC2(OC(C(C(C2O)O)O)CO))O
SYNONYMS - O-α-D-galactopyranosyl-(1->2)-3-O-methyl-chiro-inositol
//
UNIQUE-ID - CPD-8071
TYPES - Methyl-Inositols
TYPES - Galactosyl-Inositols
COMMON-NAME - galactosyl sequoyitol
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 356.326
MONOISOTOPIC-MW - 356.1318616135
SMILES - COC1(C(C(C(C(C1OC2(OC(C(C(C2O)O)O)CO))O)O)O)O)
//
UNIQUE-ID - CPD-8058
TYPES - Methyl-Inositols
TYPES - Galactosyl-Inositols
COMMON-NAME - D-galactosylononitol
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 356.326
MONOISOTOPIC-MW - 356.1318616135
SMILES - C1(C(C(C(C(C1OC)O)O)O)O)OC2(C(C(C(C(O2)CO)O)O)O)
SYNONYMS - O-α-D-galactopyranosyl-(1,3)-4O-methyl-D-myo-inositol
//
UNIQUE-ID - CPD-8047
TYPES - Methyl-Inositols
TYPES - Galactosyl-Inositols
COMMON-NAME - galactopinitol A
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 356.326
MONOISOTOPIC-MW - 356.1318616135
SMILES - C1(C(C(C(C(C1O)O)OC)O)OC2(OC(C(C(C2O)O)O)CO))O
SYNONYMS - O-α-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol
//
UNIQUE-ID - 1-L-MYO-INOSITOL-1-P
TYPES - Myo-inositol-monophosphates
COMMON-NAME - D-myo-inositol (3)-monophosphate
ATOM-CHARGES - (10 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
COMMENT - There are two isomers of myo-inositol-1-phosphate:
/
/1L-myo-inositol 1-phosphate is the compound formed from glucose 6-phosphate in the biosynthesis of inositol.
/
/1D-myo-inositol 1-phosphate is the constituent of phospholipids and inositol polyphosphates.
/
/Please note that 1L-myo-inositol 1-phosphate is also called 1D-myo-inositol 3-phosphate or Ins(3)P.
/
/Additional information on the nomenclature of myo-inositol compounds can be found in the document
/Numbering of atoms in myo-inositol, by the Nomenclature Committee of the International Union of Biochemistry
/(NC-IUB). The document can be found at http://www.chem.qmul.ac.uk/iupac/cyclitol/myo.html
MOLECULAR-WEIGHT - 259.129
MONOISOTOPIC-MW - 260.0297185262
SMILES - OC1(C(C(C(C(C1O)O)O)O)OP(=O)(O)[O-])
SYNONYMS - 1-L-myo-inositol-1-p
SYNONYMS - L-myo-inositol 1-phosphate
SYNONYMS - inositol 1-phosphate
SYNONYMS - myo-inositol 1-phosphate
SYNONYMS - 1D-myo-inositol 3-phosphate
SYNONYMS - Ins(3)P1
SYNONYMS - 1D-myo-inositol 3-monophosphate
SYNONYMS - myo-inositol 1-monophosphate
SYNONYMS - Ins3P
SYNONYMS - 1L-myo-inositol 1-phosphate
SYNONYMS - myo-inositol phosphate
//
UNIQUE-ID - MI-HEXAKISPHOSPHATE
TYPES - Myo-inositol-polyphosphates
COMMON-NAME - phytate
ATOM-CHARGES - (30 -1)
ATOM-CHARGES - (25 -1)
ATOM-CHARGES - (20 -1)
ATOM-CHARGES - (15 -1)
ATOM-CHARGES - (10 -1)
ATOM-CHARGES - (5 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 24)
CHEMICAL-FORMULA - (P 6)
DBLINKS - (LIGAND-CPD "C01204" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 653.989
MONOISOTOPIC-MW - 659.8613705682
SMILES - O(P(=O)(O)[O-])C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])
SYNONYMS - phytic acid
SYNONYMS - myo-inositol hexakisphosphate
SYNONYMS - 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
SYNONYMS - D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
SYNONYMS - myo-Inositol 1,2,3,4,5,6-hexakisphosphate
SYNONYMS - Inositol 1,2,3,4,5,6-hexakisphosphate
SYNONYMS - InsP6
//
UNIQUE-ID - CPD-6681
TYPES - Myo-inositol-trisphosphates
COMMON-NAME - D-myo-inositol (3,4,6)-trisphosphate
ATOM-CHARGES - (18 -1)
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (7 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 3)
MOLECULAR-WEIGHT - 417.073
MONOISOTOPIC-MW - 419.96237934299995
SMILES - OC1(C(C(C(C(C1O)OP(=O)(O)[O-])O)OP(=O)(O)[O-])OP(=O)(O)[O-])
SYNONYMS - 1D-myo-inositol (3,4,6)-trisphosphate
SYNONYMS - Ins(3,4,6)P3
SYNONYMS - I(3,4,6)P3
//
UNIQUE-ID - INOSITOL-1-3-4-TRIPHOSPHATE
TYPES - Myo-inositol-trisphosphates
COMMON-NAME - D-myo-inositol (1,3,4)-trisphosphate
ATOM-CHARGES - (18 -1)
ATOM-CHARGES - (17 -1)
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (12 -1)
ATOM-CHARGES - (6 -1)
ATOM-CHARGES - (5 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C01243" NIL |taltman| 3459474373 NIL NIL)
DBLINKS - (PUBCHEM "25201948" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1
MOLECULAR-WEIGHT - 414.049
MONOISOTOPIC-MW - 419.96237934299995
SMILES - OC1(C(C(C(C(C1OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])
SYNONYMS - Ins(1,3,4)P3
SYNONYMS - 1-D-myo-inositol (1,3,4)-trisphosphate
SYNONYMS - inositol 1,3,4-trisphosphate
//
UNIQUE-ID - INOSITOL-1-4-5-TRISPHOSPHATE
TYPES - Myo-inositol-trisphosphates
COMMON-NAME - D-myo-inositol (1,4,5)-trisphosphate
ATOM-CHARGES - (17 -1)
ATOM-CHARGES - (12 -1)
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (CAS "85166-31-0" NIL |hopkinso| 3309792823 NIL NIL)
DBLINKS - (CAS "88269-39-0" NIL |hopkinso| 3309792823 NIL NIL)
MOLECULAR-WEIGHT - 417.073
MONOISOTOPIC-MW - 419.96237934299995
SMILES - OC1(C(C(C(C(C1OP(=O)(O)[O-])O)OP(=O)(O)[O-])OP(=O)(O)[O-])O)
SYNONYMS - inositol (1,4,5)-trisphosphate
SYNONYMS - 1D-myo-inositol (1,4,5)-trisphosphate
SYNONYMS - Ins(1,4,5)P3
SYNONYMS - I(1,4,5)P3
//
UNIQUE-ID - CPD-505
TYPES - Myo-inositol-tetra-kis-phosphates
COMMON-NAME - D-myo-inositol (1,3,4,6)-tetrakisphosphate
ATOM-CHARGES - (22 -1)
ATOM-CHARGES - (21 -1)
ATOM-CHARGES - (17 -1)
ATOM-CHARGES - (16 -1)
ATOM-CHARGES - (11 -1)
ATOM-CHARGES - (10 -1)
ATOM-CHARGES - (6 -1)
ATOM-CHARGES - (5 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 4)
DBLINKS - (LIGAND-CPD "C04477" NIL |taltman| 3459474373 NIL NIL)
DBLINKS - (PUBCHEM "25201336" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+
MOLECULAR-WEIGHT - 492.013
MONOISOTOPIC-MW - 499.9287097514
SMILES - OC1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])
SYNONYMS - Ins(1,3,4,6)P4
SYNONYMS - inositol (1,3,4,6)-tetrakisphosphate
SYNONYMS - 1D-myo -inositol 1,3,4,6-tetrakisphosphate
//
UNIQUE-ID - CPD-506
TYPES - Myo-inositol-tetra-kis-phosphates
COMMON-NAME - D-myo-inositol (1,3,4,5)-tetrakisphosphate
ATOM-CHARGES - (22 -1)
ATOM-CHARGES - (17 -1)
ATOM-CHARGES - (12 -1)
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 4)
MOLECULAR-WEIGHT - 496.045
MONOISOTOPIC-MW - 499.9287097514
SMILES - OC1(C(C(C(C(C1OP(=O)(O)[O-])O)OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])
SYNONYMS - Ins(1,3,4,5)P4
SYNONYMS - inositol (1,3,4,5)-tetrakisphosphate
SYNONYMS - 1D-myo-inositol (1,3,4,5)-tetrakisphosphate
//
UNIQUE-ID - CPD-178
TYPES - Myo-inositol-tetra-kis-phosphates
COMMON-NAME - D-myo-inositol (3,4,5,6)-tetrakisphosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 4)
MOLECULAR-WEIGHT - 500.077
MONOISOTOPIC-MW - 499.9287097514
SMILES - C1(C(C(C(C(C1O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)O
SYNONYMS - Ins(3,4,5,6)P4
SYNONYMS - Inositol 3,4,5,6-tetrakisphosphate
SYNONYMS - 1D-myo-inositol 3,4,5,6-tetrakisphosphate
SYNONYMS - I(3,4,5,6)P4
//
UNIQUE-ID - CPD-1107
TYPES - D-myo-inositol-pentakisphosphates
COMMON-NAME - D-myo-inositol (1,3,4,5,6)-pentakisphosphate
ATOM-CHARGES - (26 -1)
ATOM-CHARGES - (21 -1)
ATOM-CHARGES - (16 -1)
ATOM-CHARGES - (11 -1)
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 21)
CHEMICAL-FORMULA - (P 5)
MOLECULAR-WEIGHT - 575.017
MONOISOTOPIC-MW - 579.8950401597999
SMILES - OC1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])
SYNONYMS - Ins(1,3,4,5,6)P5
SYNONYMS - 1D-myo-inositol (1,3,4,5,6)-pentakisphosphate
SYNONYMS - inositol (1,3,4,5,6)-pentakisphosphate
SYNONYMS - I(1,3,4,5,6)P5
//
UNIQUE-ID - D-MYO-INOSITOL-34-BISPHOSPHATE
TYPES - Myo-inositol-bisphosphates
COMMON-NAME - D-myo-inositol (3,4)-bisphosphate
ATOM-CHARGES - (14 -1)
ATOM-CHARGES - (9 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 338.101
MONOISOTOPIC-MW - 339.9960489346
SMILES - OC1(C(C(C(C(C1O)O)O)OP(=O)(O)[O-])OP(=O)(O)[O-])
SYNONYMS - 1D-myo-inositol (3,4)-bisphosphate
SYNONYMS - inositol (3,4)-bisphosphate
SYNONYMS - (2,3,4,5)-tetrahydroxy-6-phosphonooxy-cyclohexoxy)phosphonic acid
SYNONYMS - Ins(3,4)P2
SYNONYMS - I(3,4)P2
//
UNIQUE-ID - INOSITOL-1-4-BISPHOSPHATE
TYPES - Myo-inositol-bisphosphates
COMMON-NAME - D-myo-inositol (1,4)-bisphosphate
ATOM-CHARGES - (13 -1)
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "47055-78-7")
MOLECULAR-WEIGHT - 338.101
MONOISOTOPIC-MW - 339.9960489346
SMILES - OC1(C(C(C(C(C1OP(=O)(O)[O-])O)O)OP(=O)(O)[O-])O)
SYNONYMS - Ins(1,4)P2
SYNONYMS - myo-inositol (1,4)-bisphosphate
SYNONYMS - inositol (1,4)-bisphosphate
SYNONYMS - I(1,4)P2
//
UNIQUE-ID - CPD-8046
TYPES - Methyl-Inositols
COMMON-NAME - D-pinitol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (PUBCHEM "439990" NIL |hopkinso| 3317147362 NIL NIL)
MOLECULAR-WEIGHT - 194.184
MONOISOTOPIC-MW - 194.079038182
SMILES - C1(C(C(C(C(C1O)O)OC)O)O)O
SYNONYMS - 6-methoxycyclohexane-1,2,3,4,5-pentaol
SYNONYMS - inzitol
SYNONYMS - 3-O-methyl-D-chiro-inositol
//
UNIQUE-ID - 4-METHYL-MYO-INOSITOL
TYPES - Methyl-Inositols
COMMON-NAME - D-ononitol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 194.184
MONOISOTOPIC-MW - 194.079038182
SMILES - C1(C(C(C(C(C1OC)O)O)O)O)O
SYNONYMS - 1D-4-O-methyl-myo-inositol
SYNONYMS - 4-methyl-myo-inositol
//
UNIQUE-ID - 5-O-METHYL-MYO-INOSITOL
TYPES - Methyl-Inositols
COMMON-NAME - sequoyitol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C03365" NIL |sreddy| 3294764542 NIL NIL)
DBLINKS - (CAS "523-92-2")
MOLECULAR-WEIGHT - 194.184
MONOISOTOPIC-MW - 194.079038182
SMILES - COC1(C(O)C(O)C(O)C(O)C(O)1)
SYNONYMS - 1D-5-O-methyl-myo-inositol
SYNONYMS - 5-O-methyl-myo-inositol
//
UNIQUE-ID - CPD-452
TYPES - L-1-phosphatidyl-inositols
COMMON-NAME - 6-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (R 2)
CHEMICAL-FORMULA - (P 1)
SMILES - [H]C(COC(=O)[R])(COP(=O)(O)OC2(C(O)C(O)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))2))OC(=O)[R]
SYNONYMS - N-acetyl-D-glucosaminylphosphatidylinositol
//
UNIQUE-ID - GLYCOL
TYPES - glycols
COMMON-NAME - ethylene glycol
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "107-21-1")
MOLECULAR-WEIGHT - 62.068
MONOISOTOPIC-MW - 62.0367794368
SMILES - OCCO
SYNONYMS - monoethylene glycol
SYNONYMS - 2-hydroxyethanol
SYNONYMS - ethanediol
SYNONYMS - 1,2-ethanediol
SYNONYMS - glycol
//
UNIQUE-ID - SPHINGOSINE
TYPES - Sphingoids
COMMON-NAME - sphingosine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 299.496
MONOISOTOPIC-MW - 299.2824294371
SMILES - C(CCC)CCCCCCCCCC=CC(C(CO)N)O
SYNONYMS - Sphingenine
//
UNIQUE-ID - DIHYDRO-SPHINGOSINE
TYPES - Sphingoids
COMMON-NAME - sphinganine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 39)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "764-22-7")
MOLECULAR-WEIGHT - 301.512
MONOISOTOPIC-MW - 301.2980795013
SMILES - CCCCCCCCCCCCCCCC(O)C(N)CO
SYNONYMS - dihydrosphingosine
SYNONYMS - sphinganine
SYNONYMS - erythro-D-sphinganine
SYNONYMS - DHS
//
UNIQUE-ID - DEHYDROSPHINGANINE
TYPES - Sphingoids
COMMON-NAME - 3-dehydrosphinganine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 299.496
MONOISOTOPIC-MW - 299.2824294371
SMILES - C(CCCCCCCCCCCC(C(CO)N)=O)CCC
SYNONYMS - 3-dehydro-D-sphinganine
SYNONYMS - 3-dehydrosphinganine
SYNONYMS - KDHS
//
UNIQUE-ID - PHYTOSPINGOSINE
TYPES - Sphingoids
COMMON-NAME - 4-hydroxysphinganine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 39)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 317.511
MONOISOTOPIC-MW - 317.2929941234
SMILES - CCCCCCCCCCCCCCC(O)C(O)C(N)CO
SYNONYMS - PHS
SYNONYMS - phytosphingosine
//
UNIQUE-ID - CPD-1905
TYPES - Monoterpenols
COMMON-NAME - (+)-neomenthol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 156.267
MONOISOTOPIC-MW - 156.1514152641
SMILES - C1(CCC(C(C1)O)C(C)C)C
//
UNIQUE-ID - CPD-4887
TYPES - Monoterpenols
COMMON-NAME - (-)-α-terpineol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 154.252
MONOISOTOPIC-MW - 154.1357651999
SMILES - C1(CCC(CC=1)C(O)(C)C)C
SYNONYMS - (-)-(4S)-α-terpineol
//
UNIQUE-ID - --MENTHOL
TYPES - Monoterpenols
COMMON-NAME - (-)-menthol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "62788")
DBLINKS - (CAS "2216-51-5")
MOLECULAR-WEIGHT - 156.267
MONOISOTOPIC-MW - 156.1514152641
SMILES - C1(CCC(C(C1)O)C(C)C)C
//
UNIQUE-ID - CPD-4944
TYPES - Monoterpenols
COMMON-NAME - (+)-isomenthol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 156.267
MONOISOTOPIC-MW - 156.1514152641
SMILES - C1(CCC(C(C1)O)C(C)C)C
//
UNIQUE-ID - CPD-263
TYPES - Monoterpenols
COMMON-NAME - (-)-trans-Isopiperitenol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C01123" NIL |sreddy| 3295641771 NIL NIL)
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - C=C(C)C1(CCC(C)=CC(O)1)
//
UNIQUE-ID - CPD-4945
TYPES - Monoterpenols
COMMON-NAME - (+)-neoisomenthol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 156.267
MONOISOTOPIC-MW - 156.1514152641
SMILES - C1(CCC(C(C1)O)C(C)C)C
//
UNIQUE-ID - CPD-7857
TYPES - Monoterpenols
COMMON-NAME - 10-hydroxygeraniol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 170.251
MONOISOTOPIC-MW - 170.130679822
SMILES - C(CCC=C(CO)C)(=CCO)C
SYNONYMS - 8-hydroxygeraniol
//
UNIQUE-ID - GERANIOL
TYPES - Monoterpenols
COMMON-NAME - geraniol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
COMMENT - Found in nutmeg, ginger, basil, rosemary, sage, cardamom and grapefruit, geraniol is one of the three terpene compounds principally responsible for Muscat aroma.
DBLINKS - (NCI "9279")
DBLINKS - (CAS "106-24-1")
MOLECULAR-WEIGHT - 154.252
MONOISOTOPIC-MW - 154.1357651999
SMILES - C(CCC=C(C)C)(=CCO)C
//
UNIQUE-ID - CPD-260
TYPES - Carveols
COMMON-NAME - (-)-trans-carveol
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - C1(C(CC(CC=1)C(=C)C)O)C
//
UNIQUE-ID - PROPANE-1-2-DIOL
TYPES - DL-12-Propanediol
COMMON-NAME - L-1,2-propanediol
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00583" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "57-55-6")
MOLECULAR-WEIGHT - 76.095
MONOISOTOPIC-MW - 76.05242950099999
SMILES - C(O)C(C)O
SYNONYMS - propane-1,2-diol
SYNONYMS - propanediol
SYNONYMS - 1,2-propane-diol
SYNONYMS - L-1,2-propanediol
SYNONYMS - propylene glycol
SYNONYMS - 1,2-propanediol
SYNONYMS - 1,2-dihydroxypropane
//
UNIQUE-ID - ETOH
TYPES - Primary-Alcohols
COMMON-NAME - ethanol
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00469" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "64-17-5")
MOLECULAR-WEIGHT - 46.069
MONOISOTOPIC-MW - 46.0418648147
SMILES - O([H])CC
SYNONYMS - absolute alcohol
SYNONYMS - alcohol
SYNONYMS - EtOH
SYNONYMS - eth
SYNONYMS - ethyl alcohol
SYNONYMS - grain alcohol
//
UNIQUE-ID - CPD-4443
TYPES - Secondary-Metabolites
COMMON-NAME - cis-zeatin riboside monophosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 431.341
MONOISOTOPIC-MW - 431.120599219
SMILES - C1(C(OC(C1O)N3(c2(ncnc(c2N=C3)NCC=C(C)CO)))([H])COP(O)(O)=O)O
SYNONYMS - cZRMP
//
UNIQUE-ID - CPD-2749
TYPES - Secondary-Metabolites
COMMON-NAME - norcotinine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 162.191
MONOISOTOPIC-MW - 162.0793129535
SMILES - [H]N2(C(=O)CCC([H])(c1(cccnc1))2)
SYNONYMS - demethylcotinine
//
UNIQUE-ID - CPD-4442
TYPES - Secondary-Metabolites
COMMON-NAME - cis-zeatin riboside
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 351.361
MONOISOTOPIC-MW - 351.15426881059994
SMILES - C1(C(OC(C1O)N3(c2(ncnc(c2N=C3)NCC=C(C)CO)))([H])CO)O
SYNONYMS - cZR
//
UNIQUE-ID - CPD-2752
TYPES - Secondary-Metabolites
COMMON-NAME - trans-3-hydroxycotinine-glucuronide
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 368.343
MONOISOTOPIC-MW - 368.1219656292
SMILES - [H]C2(CC([H])(c1(cccnc1))N(C)C(=O)2)(OC3(OC(C(=O)O)C(O)C(O)C(O)3))
//
UNIQUE-ID - CPD-4441
TYPES - Secondary-Metabolites
COMMON-NAME - cis-zeatin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 219.246
MONOISOTOPIC-MW - 219.1120100654
SMILES - [H]n2(c1(c(c(NCC=C(CO)C)ncn1)nc2))
SYNONYMS - (Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
SYNONYMS - cZ
//
UNIQUE-ID - CPD-2750
TYPES - Secondary-Metabolites
COMMON-NAME - trans-3'-hydroxycotinine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 192.217
MONOISOTOPIC-MW - 192.0898776398
SMILES - [H]C2(O)(CC([H])(c1(cccnc1))N(C)C(=O)2)
//
UNIQUE-ID - 3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN
TYPES - Secondary-Metabolites
COMMON-NAME - phlorisovalerophenone
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "441269" NIL |hopkinso| 3317071943 NIL NIL)
MOLECULAR-WEIGHT - 210.229
MONOISOTOPIC-MW - 210.08920893779998
SMILES - c1(c(cc(cc1O)O)O)C(CC(C)C)=O
SYNONYMS - 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
SYNONYMS - PIVP
//
UNIQUE-ID - CPD-7104
TYPES - Secondary-Metabolites
COMMON-NAME - phlorisobutyrophenone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 196.202
MONOISOTOPIC-MW - 196.07355887359998
SMILES - c1(c(cc(cc1O)O)O)C(C(C)C)=O
//
UNIQUE-ID - CPD1F-90
TYPES - Flavonols
TYPES - Flavones
COMMON-NAME - kaempferol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 286.24
MONOISOTOPIC-MW - 286.04773805359997
SMILES - c3(O)(ccc(C1(=C(O)C(=O)c2(c(O)cc(O)cc(O1)2)))cc3)
//
UNIQUE-ID - CPD-431
TYPES - Flavones
COMMON-NAME - apigenin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "520-36-5")
MOLECULAR-WEIGHT - 270.241
MONOISOTOPIC-MW - 270.0528234315
SMILES - c1(ccc(O)cc1)C3(=CC(=O)c2(c(cc(O)cc(O)2)O3))
SYNONYMS - 4',5,7-Trihydroxyflavone
//
UNIQUE-ID - CPD-7214
TYPES - FLAVANONES
COMMON-NAME - 3',4',5'-pentahydroxyflavanone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 304.256
MONOISOTOPIC-MW - 304.0583027399
SMILES - c1(c(cc(c2(c1OC(CC2=O)c3(cc(c(c(c3)O)O)O)))O)O)
SYNONYMS - dihydrotricetin
SYNONYMS - 5,7,3',4',5'-pentahydroxyflavanone
//
UNIQUE-ID - CPD-3061
TYPES - FLAVANONES
COMMON-NAME - liquiritigenin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 256.257
MONOISOTOPIC-MW - 256.0735588736
SMILES - c1(c(ccc2(c1OC(CC2=O)c3(ccc(cc3)O)))O)
SYNONYMS - 7,4'-dihydroxyflavanone
//
UNIQUE-ID - CPD-6994
TYPES - FLAVANONES
COMMON-NAME - eriodictyol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 288.256
MONOISOTOPIC-MW - 288.0633881178
SMILES - c1(c(cc(c2(c1OC(CC2=O)c3(cc(c(cc3)O)O)))O)O)
//
UNIQUE-ID - NARINGENIN-CMPD
TYPES - FLAVANONES
COMMON-NAME - naringenin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "480-41-1")
MOLECULAR-WEIGHT - 272.257
MONOISOTOPIC-MW - 272.0684734957
SMILES - [H]C1(CC(=O)c2(c(O)cc(O)cc(O1)2))c3(ccc(O)cc3)
SYNONYMS - pelargidanon
SYNONYMS - salipurpol
SYNONYMS - naringetol
SYNONYMS - 4;,5',7-trihydroxyflavanone
SYNONYMS - 4',5,7-Trihydroxyflavanone
SYNONYMS - flavanone naringenin
//
UNIQUE-ID - 2-HYDROXYISOFLAVANONE
TYPES - Hydroxyflavonones
COMMON-NAME - 2-hydroxyisoflavanone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 272.257
MONOISOTOPIC-MW - 272.0684734957
SMILES - Oc3(ccc(C2(C(=O)c1(ccc(cc1OC(O)2)O)))cc3)
SYNONYMS - 2,7,4'-trihydroxyisoflavanone
//
UNIQUE-ID - CPD-1981
TYPES - PA-N
COMMON-NAME - 2,3-cis-proanthocyanidin
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 12)
COMMENT - Proanthocyanidin is a polymer of catechin and afzelechin. Its precise composition cannot be given. The R's represent more catechin or afzelechin subunits.
MOLECULAR-WEIGHT - 578.528
MONOISOTOPIC-MW - 578.1424262998
SMILES - c1(c(cc(c2(c1OC(C(C2c3(c(cc(c4(c3OC(C(C4)O)c5(ccc(c(c5)O)O)))O)O))O)c6(ccc(c(c6)O)O)))O)O)
SYNONYMS - proanthocyanidin
//
UNIQUE-ID - CPD-1962
TYPES - CPD-10359
COMMON-NAME - afzelechin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 274.273
MONOISOTOPIC-MW - 274.0841235599
SMILES - c1(ccc(O)cc1)(C2(C(O)Cc3(c(O2)cc(O)cc(O)3)))
//
UNIQUE-ID - CPD-1961
TYPES - CPD-10359
COMMON-NAME - 2,3-trans-catechin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 290.272
MONOISOTOPIC-MW - 290.079038182
SMILES - c1(c(cc(c2(c1OC(C(C2)O)c3(ccc(c(c3)O)O)))O)O)
SYNONYMS - Cianidanol
SYNONYMS - catechin
//
UNIQUE-ID - DIHYDROKAEMPFEROL-CMPD
TYPES - Dihydroflavonols
COMMON-NAME - dihydrokaempferol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "480-20-6")
MOLECULAR-WEIGHT - 288.256
MONOISOTOPIC-MW - 288.0633881178
SMILES - c1(c(ccc(c1)C2(Oc3(c(C(C2O)=O)c(O)cc(O)c3)))O)
SYNONYMS - aromadendrin
SYNONYMS - (+)-aromadendrin
SYNONYMS - (+)-Dihydrokaempferol
//
UNIQUE-ID - CPD-7087
TYPES - Dihydroflavonols
COMMON-NAME - dihydromyricetin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 320.255
MONOISOTOPIC-MW - 320.053217362
SMILES - c1(c(cc(c2(c1OC(C(C2=O)O)c3(cc(c(c(c3)O)O)O)))O)O)
SYNONYMS - ampelopsin
//
UNIQUE-ID - CPD-474
TYPES - Dihydroflavonols
COMMON-NAME - dihydroquercetin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C01617" NIL |sreddy| 3294769398 NIL NIL)
DBLINKS - (CAS "480-18-2")
MOLECULAR-WEIGHT - 304.256
MONOISOTOPIC-MW - 304.0583027399
SMILES - O=C2(c3(c(O)cc(O)cc(OC(c1(ccc(O)c(O)c1))C(O)2)3))
SYNONYMS - (+)-taxifolin
SYNONYMS - (+)-dihydroquercetin
SYNONYMS - taxifolin
//
UNIQUE-ID - CPD-7088
TYPES - CPD-11512
COMMON-NAME - leucodelphinidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 322.271
MONOISOTOPIC-MW - 322.0688674262
SMILES - c1(c(cc(c2(c1OC(C(C2O)O)c3(cc(c(c(c3)O)O)O)))O)O)
SYNONYMS - leucoefdin
SYNONYMS - leucodelfinidin
//
UNIQUE-ID - LEUCOPELARGONIDIN-CMPD
TYPES - CPD-11512
COMMON-NAME - leucopelargonidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 290.272
MONOISOTOPIC-MW - 290.079038182
SMILES - c1(c(cc(c2(c1OC(C(C2O)O)c3(ccc(cc3)O)))O)O)
SYNONYMS - cis 3,4-leucopelargonidin
//
UNIQUE-ID - CPD-590
TYPES - CPD-11512
COMMON-NAME - leucocyanidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 306.271
MONOISOTOPIC-MW - 306.0739528041
SMILES - c1(c(cc(c2(c1OC(C(C2O)O)c3(ccc(c(c3)O)O)))O)O)
SYNONYMS - a flavan-3,4-diol
SYNONYMS - 2,3-trans-3,4-cis-leucocyanidin
//
UNIQUE-ID - APIGENIN
TYPES - Chalcones
COMMON-NAME - naringenin chalcone
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "520-36-5")
MOLECULAR-WEIGHT - 271.249
MONOISOTOPIC-MW - 271.0606484636
SMILES - c2(c(o)c(C(C=Cc1(ccc(cc1)O))=O)c(cc2O)O)
SYNONYMS - 2'44'6'-tetrahydroxychalcone
//
UNIQUE-ID - CPD-3041
TYPES - Chalcones
COMMON-NAME - isoliquiritigenin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 256.257
MONOISOTOPIC-MW - 256.0735588736
SMILES - Oc1(ccc(c(c1)O)C(C=Cc2(ccc(cc2)O))=O)
SYNONYMS - 42'4'-trihydroxychalcone
//
UNIQUE-ID - CPD-7960
TYPES - Anthocyanins
COMMON-NAME - delphinidin 3-O-glucosyl-5-O-caffeoylglucoside
CHEMICAL-FORMULA - (C 36)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (O 20)
MOLECULAR-WEIGHT - 789.676
MONOISOTOPIC-MW - 789.1878186297
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(C(C(C(C(O3)CO)O)O)O))c4(cc(c(c(c4)O)O)O)))OC5(OC(C(C(C5O)O)O)COC(C=Cc6(cc(c(cc6)O)O))=O))O)
//
UNIQUE-ID - PELARGONIDIN-3-GLUCOSIDE-CMPD
TYPES - Anthocyanins
COMMON-NAME - pelargonidin-3-O-β-D-glucoside
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 433.391
MONOISOTOPIC-MW - 433.1134718951
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(ccc(cc4)O)))O)O)
SYNONYMS - C21H21CLO5
SYNONYMS - callistephin
SYNONYMS - 3-(β-D-glucopyranosyloxy)-55,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride
//
UNIQUE-ID - CPD-7963
TYPES - Anthocyanins
COMMON-NAME - delphinidin 3-O-glucosyl-5-O-caffeoylglucoside-3'-O-glucoside
CHEMICAL-FORMULA - (C 42)
CHEMICAL-FORMULA - (H 47)
CHEMICAL-FORMULA - (O 25)
MOLECULAR-WEIGHT - 951.818
MONOISOTOPIC-MW - 951.2406420612
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(C(C(C(C(O3)CO)O)O)O))c4(cc(c(c(c4)O)O)OC5(OC(C(C(C5O)O)O)CO))))OC6(OC(C(C(C6O)O)O)COC(C=Cc7(cc(c(cc7)O)O))=O))O)
//
UNIQUE-ID - CPD-7966
TYPES - Anthocyanins
COMMON-NAME - delphinidin 3,5,3'-triglucoside
CHEMICAL-FORMULA - (C 33)
CHEMICAL-FORMULA - (H 41)
CHEMICAL-FORMULA - (O 22)
MOLECULAR-WEIGHT - 789.674
MONOISOTOPIC-MW - 789.2089480023001
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(cc(c(c(c4)O)O)OC5(OC(C(C(C5O)O)O)CO))))OC6(C(C(C(C(O6)CO)O)O)O))O)
//
UNIQUE-ID - CPD1F-766
TYPES - Anthocyanin-3-O-beta-D-glucosides
COMMON-NAME - cyanidin-3-O-β-D-glucoside
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 449.39
MONOISOTOPIC-MW - 449.10838651719996
SMILES - c1(c(cc(c2(c1O=C(C(=C2)OC3(OC(C(C(C3O)O)O)CO))c4(cc(c(cc4)O)O)))O)O)
SYNONYMS - cyanidin-3-O-glucoside
//
UNIQUE-ID - CPD-3141
TYPES - Isoflavones
COMMON-NAME - genistein
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 270.241
MONOISOTOPIC-MW - 270.0528234315
SMILES - O3(c1(c(c(O)cc(O)c1)C(C(c2(ccc(O)cc2))=C3)=O))
SYNONYMS - isoflavone
SYNONYMS - 5,7,4'-trihydroxyisoflavone
//
UNIQUE-ID - BIOCHANIN-A
TYPES - Isoflavones
COMMON-NAME - biochanin-A
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00814" NIL |sreddy| 3294776122 NIL NIL)
DBLINKS - (NCI "123538")
DBLINKS - (CAS "491-80-5")
MOLECULAR-WEIGHT - 284.268
MONOISOTOPIC-MW - 284.0684734957
SMILES - c2(c(O)c1(C(=O)C(=COc1cc2O)c3(ccc(cc3)OC)))
SYNONYMS - biochanin A
//
UNIQUE-ID - FORMONONETIN
TYPES - Isoflavones
COMMON-NAME - formononetin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "485-72-3" NIL |hartmut| 3310760960 NIL NIL)
DBLINKS - (NCI "93360" NIL |hartmut| 3310760960 NIL NIL)
MOLECULAR-WEIGHT - 268.268
MONOISOTOPIC-MW - 268.0735588736
SMILES - c2(c(ccc3(C(=O)C(c1(ccc(cc1)OC))=COc23))O)
SYNONYMS - 7-hydroxy-4'-methoxyisoflavone
SYNONYMS - 4'-O-methyldaidzein
//
UNIQUE-ID - DAIDZEIN
TYPES - Isoflavones
COMMON-NAME - daidzein
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 254.242
MONOISOTOPIC-MW - 254.05790880939998
SMILES - c12(cc(ccc1C(=O)C(=CO2)c3(ccc(cc3)O))O)
SYNONYMS - 7,4'-dihydroxyisoflavone
//
UNIQUE-ID - CPD-5421
TYPES - Isoflavones
COMMON-NAME - 2,5,7-trihydroxy-4'-methoxyisoflavanone
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 302.283
MONOISOTOPIC-MW - 302.079038182
SMILES - c1(c(cc(c2(c1OC(C(C2=O)(c3(ccc(cc3)OC))[H])O))O)O)
//
UNIQUE-ID - CPD-8004
TYPES - Flavonols
COMMON-NAME - isorhamnetin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (PUBCHEM "5281654" NIL |hartmut| 3366735894 NIL NIL)
MOLECULAR-WEIGHT - 316.267
MONOISOTOPIC-MW - 316.0583027399
SMILES - c1(c(cc(c2(c1oc(c(c2=O)O)c3(cc(c(cc3)O)OC)))O)O)
SYNONYMS - 3'-methoxyquercetin
SYNONYMS - 3-methylquercetin
//
UNIQUE-ID - 3457-TETRAHYDROXY-3-METHOXYFLAVONE
TYPES - Flavonol-Derivatives
COMMON-NAME - 3',4',5,7-tetrahydroxy-3-methoxyflavone
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 316.267
MONOISOTOPIC-MW - 316.0583027399
SMILES - COc1(c(oc2(cc(O)cc(O)c(c(=O)1)2))c3(ccc(O)c(O)c3))
SYNONYMS - 3-methoxy-5,7,3',4'-tetrahydroxyflavone
SYNONYMS - 3-methoxyluteolin
SYNONYMS - 3-O-methylquercetin
//
UNIQUE-ID - CPD1F-431
TYPES - Flavonol-3-O-Glu-16-Glu-7-O-Rhams
COMMON-NAME - kaempferol-3-O-gentiobioside-7-O-rhamnoside
CHEMICAL-FORMULA - (C 33)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (O 20)
DBLINKS - (PUBCHEM "25203808" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
MOLECULAR-WEIGHT - 756.667
MONOISOTOPIC-MW - 756.211293726
SMILES - O2(C5(C(C(=O)C(=C(C1(=CC=C(O)C=C1))2)OC3(OC(C(C(C3O)O)O)COC4(C(C(C(C(O4)CO)O)O)O)))=C(C=C(C=5)OC6(C(C(C(C(O6)C)O)O)O))O))
SYNONYMS - kaempferol-3-O-[glucopyranosyl(1-6)glucopyranoside]-7-O-rhamnopyranoside
//
UNIQUE-ID - CPD1F-453
TYPES - Flavonol-3-O-B-D-Glucosides
COMMON-NAME - kaempferol-3-glucoside
ATOM-CHARGES - (4 -1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (PUBCHEM "25203515" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C12249" NIL |kr| 3410284650 NIL NIL)
INCHI - InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1
MOLECULAR-WEIGHT - 447.374
MONOISOTOPIC-MW - 448.1005614851
SMILES - O=C2(C(OC1(OC(CO)C(O)C(O)C(O)1))=C(OC3(C=C([O-])C=C(O)C2=3))C4(=CC=C(O)C=C4))
SYNONYMS - kaempferol-3-O-D-glucoside
//
UNIQUE-ID - CPD1F-437
TYPES - Flavonol-3-O-B-D-Glucosides
COMMON-NAME - quercetin-3-glucoside
ATOM-CHARGES - (3 -1)
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (O 12)
DBLINKS - (PUBCHEM "25203368" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C05623" NIL |kr| 3410284650 NIL NIL)
INCHI - InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1
MOLECULAR-WEIGHT - 463.374
MONOISOTOPIC-MW - 464.09547610719994
SMILES - O=C2(C(OC1(OC(CO)C(O)C(O)C(O)1))=C(OC3(C=C([O-])C=C(O)C2=3))C4(=CC=C(O)C(O)=C4))
SYNONYMS - quercetin-3-O-β-D-glucoside
SYNONYMS - isoquercetin
SYNONYMS - isoquercitrin
SYNONYMS - isotrifoliin
SYNONYMS - glucosyl 3-quercetin
//
UNIQUE-ID - CPD1F-420
TYPES - Flavonol-3-O-Glucoside-7-O-Rhamnosides
COMMON-NAME - kaempferol-3-glucoside-7-rhamnoside
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 15)
COMMENT - This compound has been identified experimentally in Arabidopsis |CITS: [10514319]|
DBLINKS - (PUBCHEM "25202803" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
MOLECULAR-WEIGHT - 594.525
MONOISOTOPIC-MW - 594.1584702945
SMILES - O2(C4(C(C(=O)C(=C(C1(=CC=C(O)C=C1))2)OC3(OC(C(C(C3O)O)O)CO))=C(C=C(C=4)OC5(C(C(C(C(O5)C)O)O)O))O))
SYNONYMS - kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside
//
UNIQUE-ID - PELARGONIDIN-CMPD
TYPES - Anthocyanidins
COMMON-NAME - pelargonidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "134-04-3")
MOLECULAR-WEIGHT - 271.249
MONOISOTOPIC-MW - 271.0606484636
SMILES - c1(c(cc(c2(c1O=C(C(=C2)O)c3(ccc(cc3)O)))O)O)
SYNONYMS - 3,5,7-Trihydroxy-2-(4-hydroxyphenil)-1-benzopyrylium chloride
SYNONYMS - 3,4',5,7-tetrahydroxyflavylium chloride
SYNONYMS - 3,5,7-trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride
SYNONYMS - 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride
SYNONYMS - Flavylium, 3,4',5,7-tetrahydroxy-, chloride
SYNONYMS - Pelargonidin chloride
SYNONYMS - Pelargonidol chloride
//
UNIQUE-ID - CPD-7090
TYPES - Anthocyanidins
COMMON-NAME - delphinidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 303.248
MONOISOTOPIC-MW - 303.0504777078
SMILES - c1(c(cc(c2(c1O=C(C(=C2)O)c3(cc(c(c(c3)O)O)O)))O)O)
SYNONYMS - delfinidin
//
UNIQUE-ID - CPD-591
TYPES - Anthocyanidins
COMMON-NAME - cyanidin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 287.248
MONOISOTOPIC-MW - 287.0555630857
SMILES - C2(c3(c(O=C(c1(cc(c(O)cc1)O))C(O)=2)cc(O)cc(O)3))
//
UNIQUE-ID - CPD-3631
TYPES - PTEROCARPANS
COMMON-NAME - (-)-maackiain
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 284.268
MONOISOTOPIC-MW - 284.0684734957
SMILES - c45(C3([H])(C(c2(c(cc1(OCOc1c2))O3))([H])COc4cc(cc5)O))
//
UNIQUE-ID - CPD-7107
TYPES - BITTER-ACIDS
COMMON-NAME - diprenylphlorisobutyrophenone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 332.439
MONOISOTOPIC-MW - 332.19875938719997
SMILES - c1(c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)O)C(C(C)C)=O
SYNONYMS - deoxycohumulone
//
UNIQUE-ID - CPD-7109
TYPES - BITTER-ACIDS
COMMON-NAME - 4-prenylphlorisovalerophenone
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 278.347
MONOISOTOPIC-MW - 278.1518091946
SMILES - c1(c(cc(c(c1O)CC=C(C)C)O)O)C(CC(C)C)=O
SYNONYMS - PPIVP
SYNONYMS - compound-X
//
UNIQUE-ID - CPD-7105
TYPES - BITTER-ACIDS
COMMON-NAME - diprenylphlorisovalerophenone
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 346.466
MONOISOTOPIC-MW - 346.2144094514
SMILES - c1(c(c(c(c(c1O)CC=C(C)C)O)CC=C(C)C)O)C(CC(C)C)=O
SYNONYMS - deoxyhumulone
//
UNIQUE-ID - CPD-7108
TYPES - ALPHA-ACIDS
COMMON-NAME - cohumulone
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 348.438
MONOISOTOPIC-MW - 348.19367400929997
SMILES - C1(=C(C(=C(C(C1=O)(O)CC=C(C)C)O)CC=C(C)C)O)C(C(C)C)=O
//
UNIQUE-ID - CPD-7106
TYPES - ALPHA-ACIDS
COMMON-NAME - humulone
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 362.465
MONOISOTOPIC-MW - 362.2093240735
SMILES - C1(=C(C(=C(C(C1=O)(O)CC=C(C)C)O)CC=C(C)C)O)C(CC(C)C)=O
SYNONYMS - (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo
//
UNIQUE-ID - CPD-8094
TYPES - Phenylpropanoids
COMMON-NAME - 3-(2-propenoic acid)-o-benzoquinone
ATOM-CHARGES - (12 -1)
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "25245497" NIL |taltman| 3451921009 NIL NIL)
INCHI - InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2-
MOLECULAR-WEIGHT - 177.136
MONOISOTOPIC-MW - 178.026608681
SMILES - O=C1(C(=O)C=C(C=C1)C=CC([O-])=O)
//
UNIQUE-ID - CPD-8098
TYPES - CAFFEATE
COMMON-NAME - cis-caffeate
ATOM-CHARGES - (11 -1)
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CHEBI "17395" NIL |kothari| 3454692404 NIL NIL)
DBLINKS - (PUBCHEM "1549111" NIL |kothari| 3454692404 NIL NIL)
DBLINKS - (LIGAND-CPD "C01481" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+
MOLECULAR-WEIGHT - 179.152
MONOISOTOPIC-MW - 180.0422587452
SMILES - C1(C=C(C(O)=CC=1C=CC(=O)[O-])O)
SYNONYMS - 3,4-dihydroxycinnamate
SYNONYMS - cis-caffeic acid
SYNONYMS - caffeic acid
SYNONYMS - 3,4-dihydroxycinnamic acid
SYNONYMS - (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
//
UNIQUE-ID - CPD-8186
TYPES - Coumarins
COMMON-NAME - umbelliferone
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "5281426" NIL |Tom Walk| 3368907197 NIL NIL)
MOLECULAR-WEIGHT - 162.145
MONOISOTOPIC-MW - 162.0316940589
SMILES - Oc2(cc1(oc(=O)ccc1cc2))
SYNONYMS - 7-oxycoumarin
SYNONYMS - skimmetin
SYNONYMS - hydrangin
//
UNIQUE-ID - COUMARATE
TYPES - Coumarins
COMMON-NAME - 4-coumarate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "7400-08-0")
MOLECULAR-WEIGHT - 164.16
MONOISOTOPIC-MW - 164.0473441231
SMILES - c1(ccc(cc1)C=CC(O)=O)O
SYNONYMS - p-coumarate
SYNONYMS - trans-4-hydroxycinnamate
SYNONYMS - p-coumaric acid
SYNONYMS - 4-Hydroxycinnamic acid
SYNONYMS - 4-Hydroxycinnamate
SYNONYMS - coumarate
//
UNIQUE-ID - COUMARIN
TYPES - Coumarins
COMMON-NAME - coumarin
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (PUBCHEM "323" NIL |Tom Walk| 3370884046 NIL NIL)
MOLECULAR-WEIGHT - 146.145
MONOISOTOPIC-MW - 146.0367794368
SMILES - c1(cccc2(c1ccc(o2)=O))
SYNONYMS - coumarin
SYNONYMS - cumarin
SYNONYMS - 1,2-Benzopyrone
//
UNIQUE-ID - CPD-7417
TYPES - Coumarins
COMMON-NAME - coumarinic acid-β-D-glucoside
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 326.302
MONOISOTOPIC-MW - 326.1001675546
SMILES - c1(ccc(c(c1)C=CC(=O)O)OC2(C(C(C(C(O2)CO)O)O)O))
SYNONYMS - coumarinic acid glucoside
SYNONYMS - coumarinate glucoside
//
UNIQUE-ID - CPD-8191
TYPES - Coumarins
COMMON-NAME - marmesin
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "334704" NIL |Tom Walk| 3368911232 NIL NIL)
MOLECULAR-WEIGHT - 246.262
MONOISOTOPIC-MW - 246.08920893779998
SMILES - OC(C)(C)C1(Oc3(c(C1)cc2(c(oc(=O)cc2)c3)))
SYNONYMS - (+)-Marmesin
//
UNIQUE-ID - CPD-7418
TYPES - Coumarins
COMMON-NAME - coumarinate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 164.16
MONOISOTOPIC-MW - 164.0473441231
SMILES - c1(ccc(c(c1)C=CC(=O)O)O)
SYNONYMS - coumarinic acid
//
UNIQUE-ID - 5-METHOXYFURANOCOUMARIN
TYPES - Coumarins
COMMON-NAME - bergapten
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "2355" NIL |Tom Walk| 3368908280 NIL NIL)
DBLINKS - (NCI "95437")
DBLINKS - (CAS "484-20-8")
MOLECULAR-WEIGHT - 216.193
MONOISOTOPIC-MW - 216.0422587452
SMILES - O(C)c2(c1(c(occ1)cc3(oc(=O)ccc23)))
SYNONYMS - 5-methoxypsoralen
SYNONYMS - O-methylbergaptol
SYNONYMS - 5-methoxyfuranocoumarin
//
UNIQUE-ID - 2-COUMARATE
TYPES - Coumarins
COMMON-NAME - 2-coumarate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 164.16
MONOISOTOPIC-MW - 164.0473441231
SMILES - c1(ccc(c(c1)C=CC(O)=O)O)
SYNONYMS - 2-Hydroxycinnamate
SYNONYMS - trans-2-hydroxycinnamate
SYNONYMS - o-coumarate
//
UNIQUE-ID - BERGAPTOL
TYPES - Coumarins
COMMON-NAME - bergaptol
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "5280371" NIL |Tom Walk| 3368910929 NIL NIL)
DBLINKS - (NCI "341958")
DBLINKS - (CAS "486-60-2")
MOLECULAR-WEIGHT - 202.166
MONOISOTOPIC-MW - 202.026608681
SMILES - OC2(C3(C=COC(C=C1(OC(C=CC1=2)=O))=3))
SYNONYMS - 5-hydroxyfuranocoumarin
SYNONYMS - 5-hydroxypsoralen
//
UNIQUE-ID - CPD-8192
TYPES - Coumarins
COMMON-NAME - demethylsuberosin
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "5316525" NIL |Tom Walk| 3368911573 NIL NIL)
MOLECULAR-WEIGHT - 230.263
MONOISOTOPIC-MW - 230.09429431569998
SMILES - Oc2(c(CC=C(C)C)cc1(c(oc(=O)cc1)c2))
SYNONYMS - 7-demethylsuberosin
//
UNIQUE-ID - CPD0-1414
TYPES - Antibiotics
COMMON-NAME - tetracycline
ATOM-CHARGES - (9 1)
ATOM-CHARGES - (8 -1)
ATOM-CHARGES - (4 -1)
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (PUBCHEM "25245117" NIL |taltman| 3451921009 NIL NIL)
INCHI - InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/p-1/b20-14-/t9-,10-,15-,21?,22-/m0/s1
MOLECULAR-WEIGHT - 443.432
MONOISOTOPIC-MW - 444.15326575759997
SMILES - OC14(C(C(=C(N)[O-])C(C(C1CC3(C(=C(C2(C(=CC=CC=2C(C)3O)O))[O-])C4=O))[N+](C)C)=O)=O)
//
UNIQUE-ID - CPD-4187
TYPES - 3-Beta-Hydroxysterols
TYPES - Triterpenes
COMMON-NAME - 7-dehydro-cholesterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
COMMENT - Putative compound.
DBLINKS - (CAS "434-16-2")
MOLECULAR-WEIGHT - 384.644
MONOISOTOPIC-MW - 384.3392160345
SMILES - C1(CC(CC2(C1(C3(C(=CC=2)C4(CCC(C(CCCC(C)C)C)C(CC3)(C)4)))C))O)
SYNONYMS - 7-dehydro-cholesterol
SYNONYMS - cholesta-5,7-dien-3 β-ol
SYNONYMS - cholesta-5,7-dienol
SYNONYMS - 7-dehydrocholesterol
SYNONYMS - cholesta-5,7-dien-3β-ol
//
UNIQUE-ID - CPD-7190
TYPES - Triterpenes
COMMON-NAME - (22α)-hydroxy-sitosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 430.713
MONOISOTOPIC-MW - 430.3810808492
SMILES - C4(C3(C)(C(=CCC2(C(CCC1(C(CCC1C(C)C(CC(CC)C(C)C)O)2)C)3))CC(O)C4))
SYNONYMS - 22-OH-sitosterol
SYNONYMS - 22-OH-SIT
//
UNIQUE-ID - CPD-7191
TYPES - Triterpenes
COMMON-NAME - (22α)-hydroxy-isofucosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 428.697
MONOISOTOPIC-MW - 428.365430785
SMILES - C4(C3(C)(C(=CCC2(C(CCC1(C(CCC1C(C)C(CC(=CC)C(C)C)O)2)C)3))CC(O)C4))
//
UNIQUE-ID - CPD-4184
TYPES - 3-Beta-Hydroxysterols
TYPES - Triterpenes
COMMON-NAME - 4α-methyl-cholesta-8-enol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
COMMENT - Putative compound.
MOLECULAR-WEIGHT - 400.687
MONOISOTOPIC-MW - 400.3705161629
SMILES - C1(CC(C(C2(C1(C3(=C(CC2)C4(CCC(C(CCCC(C)C)C)C(CC3)(C)4)))C))C)O)
//
UNIQUE-ID - CPD-4126
TYPES - Triterpenes
COMMON-NAME - 5-dehydroavenasterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 410.682
MONOISOTOPIC-MW - 410.3548660987
SMILES - C1(CC(CC2(C1(C3(C(=CC=2)C4(CCC(C(CCC(C(C)C)=CC)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-7193
TYPES - Triterpenes
COMMON-NAME - cholestanol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 388.676
MONOISOTOPIC-MW - 388.3705161629
SMILES - CC(CCCC(C4(C3(C(C2(C(C1(C(CC(CC1)O)(CC2)[H])C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-4141
TYPES - Triterpenes
COMMON-NAME - 24-methyldesmosterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
COMMENT - The existence of this compound in Arabidopsis thaliana was inferred from radiolabelling experiments |CITS: [9761794]|.
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(=C(C)C)C)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-4124
TYPES - Triterpenes
COMMON-NAME - 24-ethylidenelophenol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - [H]C(C)(CCC(=CC)C(C)C)C2(CCC1(C3(=CCC4([H])(C(C)C(O)CCC(C)(C(CCC(C)12)3)4))))
SYNONYMS - (Z)-24-ethylidenelophenol
SYNONYMS - citrostadienol
//
UNIQUE-ID - CPD-4162
TYPES - Triterpenes
COMMON-NAME - stigmasterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(C=CC(C(C)C)CC)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-4143
TYPES - Triterpenes
COMMON-NAME - sitosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 414.713
MONOISOTOPIC-MW - 414.3861662271
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(C(C)C)CC)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-4125
TYPES - Triterpenes
COMMON-NAME - avenasterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(CC2(C1(C3(C(=CC2)C4(CCC(C(CCC(C(C)C)=CC)C)C(CC3)(C)4)))C)[H])O)
//
UNIQUE-ID - CPD-4127
TYPES - Triterpenes
COMMON-NAME - isofucosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(C(C)C)=CC)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-4186
TYPES - 3-Beta-Hydroxysterols
TYPES - Triterpenes
COMMON-NAME - lathosterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "80-99-9")
DBLINKS - (PUBCHEM "65728" NIL |hopkinso| 3317145682 NIL NIL)
MOLECULAR-WEIGHT - 386.66
MONOISOTOPIC-MW - 386.3548660987
SMILES - C1(CC(CC2(C1(C3(C(=CC2)C4(CCC(C(CCCC(C)C)C)C(CC3)(C)4)))C))O)
SYNONYMS - 5α-Cholest-8-en-3β-ol
SYNONYMS - lathosterol
SYNONYMS - 5α-cholest-7-en-3β-ol
SYNONYMS - α-cholest-7-en-3β-ol
SYNONYMS - cholesta-7-enol
SYNONYMS - Δ7-cholesten-3-β-ol
SYNONYMS - γ-cholesterol
//
UNIQUE-ID - EPOXYSQUALENE
TYPES - Triterpenes
COMMON-NAME - (S)-2,3-Epoxysqualene
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "9029-62-3")
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - C(CC(=CCCC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C1(C(C)(O1)C)
SYNONYMS - Squalene 2,3-epoxide
SYNONYMS - Squalene 2,3-oxide
SYNONYMS - (S)-Squalene-2,3-epoxide
SYNONYMS - 2,3-EDSQ
SYNONYMS - 2,3-epoxisqualene
SYNONYMS - oxidosqualene
//
UNIQUE-ID - CPD-4142
TYPES - Triterpenes
COMMON-NAME - Δ24-25-sitosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(=C(C)C)CC)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-4161
TYPES - Triterpenes
COMMON-NAME - brassicasterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CC3)4C)C(C=CC(C)C(C)C)C)))C))O)
//
UNIQUE-ID - CPD-7192
TYPES - Triterpenes
COMMON-NAME - (22α)-hydroxy-cholestanol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 404.675
MONOISOTOPIC-MW - 404.365430785
SMILES - CC(CCC(C(C4(C3(C(C2(C(C1(C(CC(CC1)O)(CC2)[H])C)CC3))CC4)C))C)O)C
SYNONYMS - 22-OH-cholestanol
SYNONYMS - 22-OH-CHN
//
UNIQUE-ID - CPD-4753
TYPES - Diterpenes
COMMON-NAME - ent-sandaracopimaradiene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C1(CCC(C2(C1(C3(CCC(C=C(CC2)3)(C)C=C))C)[H])(C)C)
//
UNIQUE-ID - CPD4KF-12
TYPES - Diterpenes
COMMON-NAME - oryzalexin D
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
CITATIONS - shimura07
CITATIONS - sekido86
CITATIONS - peters06
MOLECULAR-WEIGHT - 304.472
MONOISOTOPIC-MW - 304.2402302714
SMILES - C1(CC(C(C2(C1(C3(C(C(C2)O)=CC(CC3)(C=C)C)[H])C)[H])(C)C)O)
SYNONYMS - 3, 7-Dihydroxy-(+)-sandaracopimaradiene
//
UNIQUE-ID - CPD1F-132
TYPES - Diterpenes
COMMON-NAME - ent-kaurenoate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 302.456
MONOISOTOPIC-MW - 302.2245802072
SMILES - C1(CCC(C2(C1(C3([H])(CCC4(CC(CC2)3CC4=C)))C)[H])(C)C(O)=O)
SYNONYMS - ent-kaur-16-en-19-oate
SYNONYMS - ent-kaurenoic acid
//
UNIQUE-ID - CPD4KF-36
TYPES - Diterpenes
COMMON-NAME - phytocassane D
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
CITATIONS - peters06
MOLECULAR-WEIGHT - 316.439
MONOISOTOPIC-MW - 316.2038447651
SMILES - C1(C(=O)C(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)O)
//
UNIQUE-ID - CPD4KF-13
TYPES - Diterpenes
COMMON-NAME - oryzalexin E
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
CITATIONS - shimura07
CITATIONS - peters06
MOLECULAR-WEIGHT - 304.472
MONOISOTOPIC-MW - 304.2402302714
SMILES - C1(CC(C(C2(C1(C3(C(CC2)=CC(CC3)(C=C)C)O)C)[H])(C)C)O)
//
UNIQUE-ID - CPD4KF-33
TYPES - Diterpenes
COMMON-NAME - phytocassane A
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
CITATIONS - peters06
MOLECULAR-WEIGHT - 316.439
MONOISOTOPIC-MW - 316.2038447651
SMILES - C1(C(O)C(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)=O)
//
UNIQUE-ID - ENT-COPALYL-DIPHOSPHATE
TYPES - Diterpenes
COMMON-NAME - ent-copalyl diphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 450.448
MONOISOTOPIC-MW - 450.1936265303
SMILES - C1(CCC(C2(C1(C(C(CC2)=C)CCC(C)=CCOP(OP(O)(O)=O)(O)=O)C)[H])(C)C)
SYNONYMS - ent-CPP
SYNONYMS - ent-CDP
SYNONYMS - (-)-CPP
SYNONYMS - (-)-CDP
SYNONYMS - (-)-copalyl diphosphate
//
UNIQUE-ID - CPD4KF-57
TYPES - Diterpenes
COMMON-NAME - ent-sandaracopimaradiene-3α-ol
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 1)
CITATIONS - peters06
MOLECULAR-WEIGHT - 288.472
MONOISOTOPIC-MW - 288.2453156493
SMILES - C3(C2(C)(C([H])(CCC1(C(CCC(C)(C=1)C=C)2))C(C)(C)C(O)C3))
SYNONYMS - hydroxy-sandaracopimaradiene
SYNONYMS - ent-sandaracopimaradiene-3alpha-ol
//
UNIQUE-ID - CPD-8701
TYPES - Diterpenes
COMMON-NAME - longifolene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C13(C2(CCCC(C(C(CC1)C2=C)3)(C)C)C)
//
UNIQUE-ID - CPD1F-128
TYPES - Diterpenes
COMMON-NAME - ent-kaur-16-ene
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
MOLECULAR-WEIGHT - 272.473
MONOISOTOPIC-MW - 272.2504010272
SMILES - C1(CCC(C2(C1(C3([H])(CCC4(CC(CC2)3CC4=C)))C)[H])(C)C)
SYNONYMS - ent-kaurene
//
UNIQUE-ID - PHYTYL-PYROPHOSPHATE
TYPES - Diterpenes
COMMON-NAME - phytyl-PP
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 456.495
MONOISOTOPIC-MW - 456.24057672289996
SMILES - C(COP(O)(=O)OP(O)(O)=O)=C(CCCC(CCCC(CCCC(C)C)C)C)C
SYNONYMS - phytyl pyrophosphate
//
UNIQUE-ID - CPD4KF-3
TYPES - Diterpenes
COMMON-NAME - 3β-Hydroxy-9β-pimara-7,15-diene-19,6β-olide
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
CITATIONS - shimura07
MOLECULAR-WEIGHT - 316.439
MONOISOTOPIC-MW - 316.2038447651
SMILES - C2(CC(O)C1(C)(C(=O)OC3(C1(C2(C4(C(=C3)CC(CC4)(C=C)C)[H])C)[H])[H]))
SYNONYMS - 3beta-Hydroxy-9beta-pimara-7,15-diene-19,6beta-olide
SYNONYMS - 3β-Hydroxy-9β-pimara-7,15-dien-19,6β-olide
SYNONYMS - 3beta-Hydroxy-9beta-pimara-7,15-dien-19,6beta-olide
//
UNIQUE-ID - CPD4KF-2303
TYPES - Diterpenes
COMMON-NAME - oryzalexin C
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 2)
CITATIONS - shimura07
CITATIONS - kono85
CITATIONS - akatsuka85
CITATIONS - peters06
MOLECULAR-WEIGHT - 300.44
MONOISOTOPIC-MW - 300.208930143
SMILES - C3(C2(C)(C(CC(=O)C1(C(CCC(C)(C=1)C=C)2))C(C)(C)C(=O)C3))
SYNONYMS - 3,7-Dioxo-sandaracopimaradien
SYNONYMS - 3,7-Dioxo-sandaracopimaradiene
//
UNIQUE-ID - CPD4KF-2304
TYPES - Diterpenes
COMMON-NAME - oryzalexin F
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
CITATIONS - shimura07
CITATIONS - peters06
MOLECULAR-WEIGHT - 304.472
MONOISOTOPIC-MW - 304.2402302714
SMILES - C3(C2(C)(C([H])(CCC1(C(CCC(C)(C=1)C=C)2))C(CO)(C)C(O)C3))
//
UNIQUE-ID - CPD4KF-32
TYPES - Diterpenes
COMMON-NAME - phytocassane E
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
CITATIONS - peters06
MOLECULAR-WEIGHT - 316.439
MONOISOTOPIC-MW - 316.2038447651
SMILES - C3(O)(C2(C)(C([H])(CCC1([H])(C([H])(C(=O)C=C(C(C)1)C=C)2))C(C)(C)C(=O)C3))
SYNONYMS - 1β-hydroxy-12,15-cassadien-3,11-dione
SYNONYMS - 1beta-hydroxy-12,15-cassadien-3,11-dione
//
UNIQUE-ID - CPD1F-136
TYPES - Diterpenes
COMMON-NAME - ent-7-α-hydroxykaurenoate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 318.455
MONOISOTOPIC-MW - 318.2194948293
SMILES - C1(CCC(C2(C1(C3([H])(CCC4(CC(C(C2)O)3CC4=C)))C)[H])(C)C(O)=O)
SYNONYMS - ent-7α-hydroxykaur-16-en-19-oate
SYNONYMS - ent-7-α-hydroxykaurenoic acid
SYNONYMS - 7-hydroxy-kaurenoic acid
//
UNIQUE-ID - CPD4KF-35
TYPES - Diterpenes
COMMON-NAME - phytocassane C
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 3)
CITATIONS - peters06
MOLECULAR-WEIGHT - 318.455
MONOISOTOPIC-MW - 318.2194948293
SMILES - C1(O)(CC(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)O)
//
UNIQUE-ID - CPD-8719
TYPES - Diterpenes
COMMON-NAME - 9α-copalyl diphosphate
ATOM-CHARGES - (10 -1)
ATOM-CHARGES - (9 -1)
ATOM-CHARGES - (8 -1)
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (PUBCHEM "25244367" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C11902" NIL |kr| 3410284650 NIL NIL)
INCHI - InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1
MOLECULAR-WEIGHT - 447.424
MONOISOTOPIC-MW - 450.1936265303
SMILES - C=C1(CCC2(C(C)(C)CCCC(C)(C(CCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-])1)2))
SYNONYMS - 9β-labdadienyl diphosphate
SYNONYMS - (+)-syn-CPP
SYNONYMS - (+)-syn-CDP
SYNONYMS - (+)-syn-copalyl diphosphate
//
UNIQUE-ID - CPD4KF-2302
TYPES - Diterpenes
COMMON-NAME - oryzalexin B
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
CITATIONS - shimura07
CITATIONS - kono85
CITATIONS - akatsuka85
CITATIONS - peters06
MOLECULAR-WEIGHT - 302.456
MONOISOTOPIC-MW - 302.2245802072
SMILES - C3(C2(C)(C([H])(CC(O)C1(C(CCC(C)(C=1)C=C)2))C(C)(C)C(=O)C3))
SYNONYMS - 3-Hydroxy-7-oxy-sandaracopimaradien
SYNONYMS - 3-Hydroxy-7-oxy-sandaracopimaradiene
//
UNIQUE-ID - CPD-477
TYPES - Gibberellins
COMMON-NAME - GA97
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 364.438
MONOISOTOPIC-MW - 364.18858863139997
SMILES - C1(C(CC(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A97
SYNONYMS - gibberellin A97
SYNONYMS - GA97
//
UNIQUE-ID - CPD-475
TYPES - Gibberellins
COMMON-NAME - GA110
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 348.438
MONOISOTOPIC-MW - 348.19367400929997
SMILES - C1(C(CC(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A110
SYNONYMS - gibberellin A110
SYNONYMS - GA110
//
UNIQUE-ID - CPD-6203
TYPES - Gibberellins
COMMON-NAME - GA38
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 380.437
MONOISOTOPIC-MW - 380.18350325349996
SMILES - C1(CC(C(C2([H])(C(C34(CC(CCC([H])(C1(CO)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A38
SYNONYMS - gibberellin A38
SYNONYMS - GA38
//
UNIQUE-ID - CPD-632
TYPES - Gibberellins
COMMON-NAME - GA34-catabolite
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 346.379
MONOISOTOPIC-MW - 346.1416384388
SMILES - C1(C(C(C(C2([H])(C(C34(CC(CCC([H])(C=12)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)=O)
SYNONYMS - gibberellin A34-catabolite
SYNONYMS - gibberellin A34-catabolite
SYNONYMS - GA34-catabolite
//
UNIQUE-ID - CPD-229
TYPES - Gibberellins
COMMON-NAME - GA8-catabolite
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 362.379
MONOISOTOPIC-MW - 362.1365530609
SMILES - C1(C(C(C(C2([H])(C(C34(CC(CCC([H])(C=12)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)O)=O)
SYNONYMS - gibberellin A8-catabolite
SYNONYMS - gibberellin A8-catabolite
SYNONYMS - GA8-catabolite
//
UNIQUE-ID - CPD-204
TYPES - Gibberellins
COMMON-NAME - GA8
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 364.394
MONOISOTOPIC-MW - 364.1522031251
SMILES - C1(C(C(C2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5)O)))(C))O)O)
SYNONYMS - gibberellin A8
SYNONYMS - gibberellin A8
SYNONYMS - GA8
//
UNIQUE-ID - CPD-6221
TYPES - Gibberellins
COMMON-NAME - GA13
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 378.421
MONOISOTOPIC-MW - 378.1678531893
SMILES - C1(CC(C(C2([H])(C(C34(CC(CCC([H])(C12C(O)=O)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A13
SYNONYMS - gibberellin A13
SYNONYMS - GA13
//
UNIQUE-ID - CPD-6201
TYPES - Gibberellins
COMMON-NAME - GA36
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 362.422
MONOISOTOPIC-MW - 362.1729385672
SMILES - C1(CC(C(C2([H])(C(C34(CC(CCC([H])(C1(C=O)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A36
SYNONYMS - gibberellin A36
SYNONYMS - GA36
//
UNIQUE-ID - CPD1F-97
TYPES - Gibberellins
COMMON-NAME - GA15
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 348.438
MONOISOTOPIC-MW - 348.19367400929997
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(CO)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A15
SYNONYMS - gibberellin A15
SYNONYMS - GA15 (open lactone form)
SYNONYMS - gibberellin A15 (open lactone form)
//
UNIQUE-ID - CPD-6224
TYPES - Gibberellins
COMMON-NAME - GA34
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 348.395
MONOISOTOPIC-MW - 348.157288503
SMILES - C1(C(C(C2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5))))(C))O)O)
SYNONYMS - gibberellin A34
SYNONYMS - gibberellin A34
SYNONYMS - GA34
//
UNIQUE-ID - CPD-6226
TYPES - Gibberellins
COMMON-NAME - (2βOH)-GA28
ATOM-CHARGES - (21 -1)
ATOM-CHARGES - (19 -1)
ATOM-CHARGES - (15 -1)
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (O 9)
DBLINKS - (PUBCHEM "25201621" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C20H26O9/c1-8-5-18-7-19(8,29)4-3-10(18)20(16(27)28)6-9(21)13(22)17(2,15(25)26)12(20)11(18)14(23)24/h9-13,21-22,29H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9-,10+,11+,12+,13-,17-,18-,19-,20+/m0/s1
MOLECULAR-WEIGHT - 407.396
MONOISOTOPIC-MW - 410.1576824335
SMILES - C1(C(C(C(C2(C(C34(CC(CCC(C12C([O-])=O)3)(C(C4)=C)O))C([O-])=O))(C)C([O-])=O)O)O)
SYNONYMS - (2βOH)-gibberellin28
SYNONYMS - (2βOH)-gibberellin 28
SYNONYMS - (2βOH)-GA28
//
UNIQUE-ID - CPD-638
TYPES - Gibberellins
COMMON-NAME - GA44
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 364.438
MONOISOTOPIC-MW - 364.18858863139997
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(CO)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A44
SYNONYMS - gibberellin A44
SYNONYMS - GA44
SYNONYMS - GA44 open lactone form
SYNONYMS - gibberellin A44 open lactone form
SYNONYMS - GA44 free alcohol form
SYNONYMS - gibberellin A44 free alcohol form
//
UNIQUE-ID - CPD1F-96
TYPES - Gibberellins
COMMON-NAME - GA19
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 362.422
MONOISOTOPIC-MW - 362.1729385672
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(C=O)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A19
SYNONYMS - gibberellin A19
SYNONYMS - GA19
//
UNIQUE-ID - CPD-251
TYPES - Gibberellins
COMMON-NAME - GA29-catabolite
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 346.379
MONOISOTOPIC-MW - 346.1416384388
SMILES - C1(C(CC(C2([H])(C(C34(CC(CCC([H])(C=12)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)=O)
SYNONYMS - gibberellin A29-catabolite
SYNONYMS - gibberellin A29-catabolite
SYNONYMS - GA29-catabolite
//
UNIQUE-ID - CPD1F-84
TYPES - Gibberellins
COMMON-NAME - GA25
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 6)
COMMENT - Inactive GA. (All GAs that have a carboxyl group on C-20 are not biologically active).
MOLECULAR-WEIGHT - 362.422
MONOISOTOPIC-MW - 362.1729385672
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C12C(O)=O)3)C(C4)=C))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A25
SYNONYMS - gibberellin A25
SYNONYMS - GA25
//
UNIQUE-ID - CPD1F-138
TYPES - Gibberellins
COMMON-NAME - GA12-aldehyde
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 316.439
MONOISOTOPIC-MW - 316.2038447651
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)C(C4)=C))C=O))(C)C(O)=O)
SYNONYMS - gibberellin A12-aldehyde
SYNONYMS - gibberellin A12-aldehyde
SYNONYMS - GA12-aldehyde
//
UNIQUE-ID - CPD-695
TYPES - Gibberellins
COMMON-NAME - GA53
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 348.438
MONOISOTOPIC-MW - 348.19367400929997
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A53
SYNONYMS - gibberellin A53
SYNONYMS - GA53
//
UNIQUE-ID - CPD-885
TYPES - Gibberellins
COMMON-NAME - GA98
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 380.437
MONOISOTOPIC-MW - 380.18350325349996
SMILES - C1(C(CC(C2([H])(C(C34(CC(CCC([H])(C1(CO)2)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A98
SYNONYMS - gibberellin A98
SYNONYMS - GA98
//
UNIQUE-ID - CPD1F-139
TYPES - Gibberellins
COMMON-NAME - GA1
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 348.395
MONOISOTOPIC-MW - 348.157288503
SMILES - C1(CC(C2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5)O)))(C))O)
SYNONYMS - gibberellin A1
SYNONYMS - gibberellin A1
SYNONYMS - GA1
//
UNIQUE-ID - CPD1F-95
TYPES - Gibberellins
COMMON-NAME - GA12
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 332.439
MONOISOTOPIC-MW - 332.19875938719997
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A12
SYNONYMS - gibberellin A12
SYNONYMS - GA12
//
UNIQUE-ID - CPD-482
TYPES - Gibberellins
COMMON-NAME - GA51
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 332.396
MONOISOTOPIC-MW - 332.1623738809
SMILES - C1(C(CC2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5))))(C))O)
SYNONYMS - gibberellin A51
SYNONYMS - gibberellin A51
SYNONYMS - GA51
//
UNIQUE-ID - CPD-6228
TYPES - Gibberellins
COMMON-NAME - GA14
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 348.438
MONOISOTOPIC-MW - 348.19367400929997
SMILES - C1(CC(C(C2([H])(C(C34(CC(CCC([H])(C1(C)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A14
SYNONYMS - gibberellin A14
SYNONYMS - GA14
//
UNIQUE-ID - CPD-6225
TYPES - Gibberellins
COMMON-NAME - GA28
ATOM-CHARGES - (21 -1)
ATOM-CHARGES - (19 -1)
ATOM-CHARGES - (15 -1)
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (PUBCHEM "25200867" NIL |taltman| 3451921010 NIL NIL)
INCHI - InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1
MOLECULAR-WEIGHT - 391.397
MONOISOTOPIC-MW - 394.1627678114
SMILES - C1(CC(C(C2(C(C34(CC(CCC(C12C([O-])=O)3)(C(C4)=C)O))C([O-])=O))(C)C([O-])=O)O)
SYNONYMS - gibberellin A28
SYNONYMS - gibberellin A28
//
UNIQUE-ID - CPD1F-140
TYPES - Gibberellins
COMMON-NAME - GA20
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 332.396
MONOISOTOPIC-MW - 332.1623738809
SMILES - C1(CCC2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5)O)))(C))
SYNONYMS - gibberellin A20
SYNONYMS - gibberellin A20
SYNONYMS - GA20
//
UNIQUE-ID - CPD1F-120
TYPES - Gibberellins
COMMON-NAME - GA24
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 346.422
MONOISOTOPIC-MW - 346.1780239451
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C1(C=O)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A24
SYNONYMS - gibberellin A24
SYNONYMS - GA24
//
UNIQUE-ID - CPD1F-86
TYPES - Gibberellins
COMMON-NAME - GA17
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 7)
COMMENT - Inactive GA (all GA's that carry a carboxyl group at C20 are biologically inactive)
MOLECULAR-WEIGHT - 378.421
MONOISOTOPIC-MW - 378.1678531893
SMILES - C1(CCC(C2([H])(C(C34(CC(CCC([H])(C12C(O)=O)3)(C(C4)=C)O))C(O)=O))(C)C(O)=O)
SYNONYMS - gibberellin A17
SYNONYMS - gibberellin A17
SYNONYMS - GA17
//
UNIQUE-ID - CPD1F-134
TYPES - Gibberellins
COMMON-NAME - GA9
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 316.396
MONOISOTOPIC-MW - 316.1674592588
SMILES - C1(CCC2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5))))(C))
SYNONYMS - gibberellin A9
SYNONYMS - gibberellin A9
SYNONYMS - GA9
//
UNIQUE-ID - CPD1F-137
TYPES - Gibberellins
COMMON-NAME - GA4
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 332.396
MONOISOTOPIC-MW - 332.1623738809
SMILES - C1(CC(C2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5))))(C))O)
SYNONYMS - gibberellin A4
SYNONYMS - gibberellin A4
SYNONYMS - GA4
//
UNIQUE-ID - CPD-498
TYPES - Gibberellins
COMMON-NAME - GA51-catabolite
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 330.38
MONOISOTOPIC-MW - 330.1467238167
SMILES - C1(C(CC(C2([H])(C(C34(CC(CCC([H])(C=12)3)C(C4)=C))C(O)=O))(C)C(O)=O)=O)
SYNONYMS - gibberellin A51-catabolite
SYNONYMS - gibberellin A51-catabolite
SYNONYMS - GA51-catabolite
//
UNIQUE-ID - CPD-6202
TYPES - Gibberellins
COMMON-NAME - GA37
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 364.438
MONOISOTOPIC-MW - 364.18858863139997
SMILES - C1(CC(C(C2([H])(C(C34(CC(CCC([H])(C1(CO)2)3)C(C4)=C))C(O)=O))(C)C(O)=O)O)
SYNONYMS - gibberellin A37
SYNONYMS - gibberellin A37
SYNONYMS - GA37
//
UNIQUE-ID - CPD-236
TYPES - Gibberellins
COMMON-NAME - GA29
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 348.395
MONOISOTOPIC-MW - 348.157288503
SMILES - C1(C(CC2(C4([H])(C1(OC2=O)C5([H])(CCC3(CC(CC3=C)(C4C(O)=O)5)O)))(C))O)
SYNONYMS - gibberellin A29
SYNONYMS - gibberellin A29
SYNONYMS - GA29
//
UNIQUE-ID - GERANIAL
TYPES - Monoterpenals
COMMON-NAME - geranial
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
COMMENT - Found in cinammon, clove, ginger, basil and peppermint.
DBLINKS - (NCI "6170")
DBLINKS - (CAS "5392-40-5")
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - C(CCC=C(C)C)(=CC=O)C
//
UNIQUE-ID - CPD-1090
TYPES - Monoterpenes
COMMON-NAME - (-)-isopiperitenone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "529-01-1")
MOLECULAR-WEIGHT - 150.22
MONOISOTOPIC-MW - 150.1044650715
SMILES - C1(CCC(C(C=1)=O)C(=C)C)C
//
UNIQUE-ID - CPD-4921
TYPES - Monoterpenes
COMMON-NAME - (-)-camphene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(C2(C(C(C(C1)C2)(C)C)=C))
SYNONYMS - (-)-(1S,4R)-camphene
//
UNIQUE-ID - CPD-4942
TYPES - Monoterpenes
COMMON-NAME - (+)-pulegone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - C1(CCC(C(C1)=O)=C(C)C)C
//
UNIQUE-ID - CPD-4893
TYPES - Monoterpenes
COMMON-NAME - sabinene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC2(C(C)C)(C1C2))=C
SYNONYMS - (-)-(1S)-sabinene
//
UNIQUE-ID - CPD-4902
TYPES - Monoterpenes
COMMON-NAME - tricyclene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C23(C)(C(C)(C)C1(CC(C(C1)2)3))
//
UNIQUE-ID - CPD-4981
TYPES - Monoterpenes
COMMON-NAME - (+)-menthofuran
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 150.22
MONOISOTOPIC-MW - 150.1044650715
SMILES - C1(CCc2(c(C1)occ2C))C
SYNONYMS - menthofuran
//
UNIQUE-ID - CPD-4903
TYPES - Monoterpenes
COMMON-NAME - (Z)-β-ocimene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C(=CCC=C(C)C)(C=C)C
SYNONYMS - cis-β-ocimene
//
UNIQUE-ID - CPD-4888
TYPES - Monoterpenes
COMMON-NAME - β-myrcene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
COMMENT - The most herbal-resinous of simple hydrocarbon wine terpenes, myrcene is found in star-anise, coriander, hop, ginger, cinnamon,nutmeg, cardamom, bay leaves, basil, rosemary, sage, peppermint, spearmint, bell pepper, black pepper and grapefruit.
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C(CCC=C(C)C)(C=C)=C
SYNONYMS - myrcene
//
UNIQUE-ID - CPD-4261
TYPES - Monoterpenes
COMMON-NAME - 1,8-cineole
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 154.252
MONOISOTOPIC-MW - 154.1357651999
SMILES - CC12(CCC(CC1)C(C)(C)O2)
SYNONYMS - cineole
SYNONYMS - 1,8-epoxy-p-menthane
SYNONYMS - 1,8-oxido-p-menthane
SYNONYMS - eucalyptol
SYNONYMS - cajeputol
//
UNIQUE-ID - CPD-4890
TYPES - Monoterpenes
COMMON-NAME - terpinolene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC(CC=1)=C(C)C)C
//
UNIQUE-ID - CPD-1001
TYPES - Monoterpenes
COMMON-NAME - p-cymene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
COMMENT - |FRAME: CPD-1001| is a natural constituent of a number of essential oils, most commonly the oil of
/cumin and thyme.
/
/There are two less common isomers. o-cymene, in which the alkyl groups are ortho-substituted,
/and m-cymene, in which they are meta-substituted, but p-cymene is the only natural isomer.
DBLINKS - (LIGAND-CPD "C06575" NIL |kawakami| 3278865121 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0375" NIL |kawakami| 3278864865 NIL NIL)
DBLINKS - (NCI "4162")
DBLINKS - (CAS "99-87-6")
MOLECULAR-WEIGHT - 134.22
MONOISOTOPIC-MW - 134.1095504494
SMILES - C(C1(C=CC(C)=CC=1))(C)C
SYNONYMS - 4-isopropyltoluene
SYNONYMS - p-isopropyltoluene
SYNONYMS - p-methyl cumene
SYNONYMS - 4-methyl isopropylbenzene
SYNONYMS - methyl-4-(1-methylethyl)benzene
SYNONYMS - 1-methyl-4-isopropylbenzene
SYNONYMS - dolcymene
SYNONYMS - cymol
//
UNIQUE-ID - CPD-4941
TYPES - Monoterpenes
COMMON-NAME - (+)-cis-isopulegone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 152.236
MONOISOTOPIC-MW - 152.1201151357
SMILES - C1(CCC(C(C1)=O)C(=C)C)C
//
UNIQUE-ID - CPD-4889
TYPES - Monoterpenes
COMMON-NAME - (E)-β-ocimene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C(=CCC=C(C)C)(C)C=C
SYNONYMS - trans-β-ocimene
//
UNIQUE-ID - CPD-8756
TYPES - Monoterpenes
COMMON-NAME - (+)-3-carene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C2(C1(C(C)(C)C1CC(=C2)C))
SYNONYMS - (+)-Δ3-carene
SYNONYMS - 3,7,7-trimethyl bicyclohept-3-ene
//
UNIQUE-ID - CPD-1089
TYPES - Carvones
COMMON-NAME - (-)-carvone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "6485-40-1")
MOLECULAR-WEIGHT - 150.22
MONOISOTOPIC-MW - 150.1044650715
SMILES - C1(C(CC(CC=1)C(=C)C)=O)C
//
UNIQUE-ID - CPD-4891
TYPES - PINENE
COMMON-NAME - (-)-β-pinene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC2(CC1C2(C)C))=C
SYNONYMS - (-)-(1S,5S)-β-pinene
//
UNIQUE-ID - CPD-8755
TYPES - PINENE
COMMON-NAME - (+)-β-pinene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
DBLINKS - (CHEBI "50026" NIL |taltman| 3452362926 NIL NIL)
DBLINKS - (PUBCHEM "10290825" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC2(CC1C2(C)C))=C
//
UNIQUE-ID - CPD-8754
TYPES - Alpha-pinene
COMMON-NAME - (+)-α-pinene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
DBLINKS - (CHEBI "28261" NIL |taltman| 3452363540 NIL NIL)
DBLINKS - (PUBCHEM "82227" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C06306" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(=CCC2(CC1C2(C)C))C
//
UNIQUE-ID - CPD-4892
TYPES - Alpha-pinene
COMMON-NAME - (-)-α-pinene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(=CCC2(CC1C2(C)C))C
SYNONYMS - (-)-(1S,5S)-α-pinene
//
UNIQUE-ID - CPD-4943
TYPES - Menthones
COMMON-NAME - (+)-isomenthone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 154.252
MONOISOTOPIC-MW - 154.1357651999
SMILES - C1(CCC(C(C1)=O)C(C)C)C
//
UNIQUE-ID - CPD-1909
TYPES - Menthones
COMMON-NAME - (-)-menthone
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (NCI "113134")
DBLINKS - (CAS "14073-97-3")
DBLINKS - (CAS "10458-14-7")
MOLECULAR-WEIGHT - 154.252
MONOISOTOPIC-MW - 154.1357651999
SMILES - C1(CCC(C(C1)=O)C(C)C)C
SYNONYMS - l-menthone
SYNONYMS - p-menthan-3-one
//
UNIQUE-ID - CPD-8785
TYPES - Limonenes
COMMON-NAME - (+)-(4R)-limonene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
DBLINKS - (CHEBI "15382" NIL |taltman| 3452363535 NIL NIL)
DBLINKS - (PUBCHEM "440917" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C06099" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C=C(C)C1(CC=C(C)CC1)
SYNONYMS - (+)-limonene
SYNONYMS - (R)-limonene
//
UNIQUE-ID - CPD-4886
TYPES - Limonenes
COMMON-NAME - (-)-limonene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
COMMENT - Used by the fragrance industry, limonene is one of the basic elements of aroma in bergamot and both orange oil and lemon oil, but is closer to orange than lemon. Can also be very resinous.
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC(CC=1)C(C)=C)C
SYNONYMS - (-)-(4S)-limonene
SYNONYMS - (-)-(S)-limonene
//
UNIQUE-ID - CPD-8248
TYPES - Tetraterpenes
COMMON-NAME - δ-cuprenene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC1(C)(C(C)(CCC1)C2(CCC(=C)C=C2))
//
UNIQUE-ID - CPD-8668
TYPES - Glucosides
TYPES - Apocarotenoids
COMMON-NAME - picrocrocin
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (O 7)
MOLECULAR-WEIGHT - 330.377
MONOISOTOPIC-MW - 330.1678531893
SMILES - C2(C(OC1(C(C(C(C(O1)CO)O)O)O))CC(C)=C(C=O)C(C)(C)2)
//
UNIQUE-ID - CPD1F-92
TYPES - Sesquiterpenes
TYPES - Apocarotenoids
COMMON-NAME - xanthoxin
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 248.321
MONOISOTOPIC-MW - 248.1412445083
SMILES - C1(C(C2(C(CC1=O)(C)O2)C=CC(=CC=O)C)(C)C)
//
UNIQUE-ID - CPD-8662
TYPES - Apocarotenoids
TYPES - dicarboxylate
COMMON-NAME - crocetin
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 328.407
MONOISOTOPIC-MW - 328.16745925879997
SMILES - C(C)(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)O)C(=O)O
//
UNIQUE-ID - CPD-8661
TYPES - Apocarotenoids
COMMON-NAME - hydroxy-β-cyclocitral
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 168.235
MONOISOTOPIC-MW - 168.1150297578
SMILES - C1(C(O)CC(C)=C(C=O)C(C)(C)1)
//
UNIQUE-ID - CPD-8660
TYPES - Aldehydes
TYPES - Apocarotenoids
COMMON-NAME - crocetin dialdehyde
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 296.408
MONOISOTOPIC-MW - 296.17763001459997
SMILES - C(C=O)(=CC=CC(=CC=CC=C(C=CC=C(C=O)C)C)C)C
SYNONYMS - 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-septene-1,16-dial
//
UNIQUE-ID - CPD-7280
TYPES - 12-apo-Carotenals
COMMON-NAME - (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-β-caroten-12'-al
//
UNIQUE-ID - CPD-7281
TYPES - 12-apo-Carotenals
COMMON-NAME - (3S,5R,6R)-5,6-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al
//
UNIQUE-ID - PHYTOENE
TYPES - Carotenes
COMMON-NAME - phytoene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 64)
DBLINKS - (CAS "540-04-5")
MOLECULAR-WEIGHT - 544.946
MONOISOTOPIC-MW - 544.5008020544
SMILES - CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C
SYNONYMS - 7,7',8,8',11,11',12,12'-octahydro-ψ,ψ-caro
//
UNIQUE-ID - CPD-7496
TYPES - Carotenes
COMMON-NAME - prolycopene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - CC(=CCCC(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C)C)C)C
SYNONYMS - 7,9,9',7'-tetra-cis-lycopene
//
UNIQUE-ID - CPD1F-118
TYPES - Carotenes
COMMON-NAME - α-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - C1(C(=C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2(C(=CCCC2(C)C)C))C)C)C)C)C)
//
UNIQUE-ID - CPD-7408
TYPES - Carotenes
COMMON-NAME - phytofluene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 62)
MOLECULAR-WEIGHT - 542.93
MONOISOTOPIC-MW - 542.4851519901999
SMILES - CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
SYNONYMS - 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
SYNONYMS - 7,8,11,12,7',8'-hexahydro-ψ,ψ-carotene
//
UNIQUE-ID - CPD-7419
TYPES - Carotenes
COMMON-NAME - β-zeacarotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 58)
MOLECULAR-WEIGHT - 538.898
MONOISOTOPIC-MW - 538.4538518618
SMILES - C1(CCC(C)=C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C(C)(C)1)
//
UNIQUE-ID - CPD-7414
TYPES - Carotenes
COMMON-NAME - ε-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - C2(CC=C(C)C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))C)C)C(C)(C)2)
SYNONYMS - ε,ε-carotene
//
UNIQUE-ID - CPD1F-115
TYPES - Carotenes
COMMON-NAME - δ-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - C1(C(C(C(=CC1)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)(C)C)
SYNONYMS - ε,ψ-carotene
//
UNIQUE-ID - CPD1F-126
TYPES - Carotenes
COMMON-NAME - γ-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - C1(C(C(=C(CC1)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)(C)C)
SYNONYMS - β,ψ-carotene
//
UNIQUE-ID - CPD1F-114
TYPES - Carotenes
COMMON-NAME - trans-lycopene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)C)C)C)C)C)C)C
SYNONYMS - ψ,ψ-carotene
//
UNIQUE-ID - CPD1F-129
TYPES - Carotenes
COMMON-NAME - β-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
DBLINKS - (CAS "7235-40-7")
MOLECULAR-WEIGHT - 536.882
MONOISOTOPIC-MW - 536.4382017976
SMILES - C1(C(C(=C(CC1)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC2(C)C)C))C)C)(C)C)
//
UNIQUE-ID - CPD1F-98
TYPES - Carotenes
COMMON-NAME - ζ-carotene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 60)
MOLECULAR-WEIGHT - 540.914
MONOISOTOPIC-MW - 540.469501926
SMILES - CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C
//
UNIQUE-ID - NEUROSPORENE
TYPES - Carotenes
COMMON-NAME - neurosporene
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 58)
DBLINKS - (PUBCHEM "164636" NIL |hopkinso| 3319479853 NIL NIL)
MOLECULAR-WEIGHT - 538.898
MONOISOTOPIC-MW - 538.4538518618
SMILES - CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C
//
UNIQUE-ID - CPD1F-119
TYPES - Xanthophylls
COMMON-NAME - lutein
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 568.881
MONOISOTOPIC-MW - 568.4280310418
SMILES - C1(C(=C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2(C(=CC(CC2(C)C)O)C))C)C)C)C)C)
//
UNIQUE-ID - CPD-7416
TYPES - Xanthophylls
COMMON-NAME - lactucaxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 568.881
MONOISOTOPIC-MW - 568.4280310418
SMILES - C2(C(C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CC(C=C(C)1)O))C)C)C(C)(C)2)O)
SYNONYMS - ε,ε-carotene-3,3'-diol
//
UNIQUE-ID - CPD-5661
TYPES - Xanthophylls
COMMON-NAME - zeinoxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 552.882
MONOISOTOPIC-MW - 552.4331164197
SMILES - C1(C(=C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2(C(=CCCC2(C)C)C))C)C)C)C)C)
SYNONYMS - β,ε-carotene-3-ol
//
UNIQUE-ID - CPD1F-133
TYPES - Xanthophylls
COMMON-NAME - violaxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 600.88
MONOISOTOPIC-MW - 600.417860286
SMILES - C1(C(C2(C(CC1O)(C)O2)(C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC34(C(CC(CC3(C)C)O)(C)O4))C)C))(C)C)
SYNONYMS - 5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-β,β-carotene-3,3'-diol
//
UNIQUE-ID - CPD1F-135
TYPES - Xanthophylls
COMMON-NAME - trans-neoxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 600.88
MONOISOTOPIC-MW - 600.417860286
SMILES - C1(C(C(C(CC1O)(C)O)=C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC23(C(CC(CC2(C)C)O)(C)O3))C)C)(C)C)
//
UNIQUE-ID - CPD1F-130
TYPES - Xanthophylls
COMMON-NAME - zeaxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 568.881
MONOISOTOPIC-MW - 568.4280310418
SMILES - C1(C(C(=C(CC1O)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC2(=C(CC(CC2(C)C)O)C))C)C)(C)C)
SYNONYMS - β,β-carotene-3,3'-diol
//
UNIQUE-ID - CPD1F-4
TYPES - Xanthophylls
COMMON-NAME - C25-allenic-apo-aldehyde
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 384.558
MONOISOTOPIC-MW - 384.2664450219
SMILES - CC(C=CC=C(C=C=C1(C(CC(CC1(C)C)O)(C)O))C)=CC=CC=C(CO)C
//
UNIQUE-ID - CPD-7409
TYPES - Xanthophylls
COMMON-NAME - β-cryptoxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 552.882
MONOISOTOPIC-MW - 552.4331164197
SMILES - C1(C(C(=C(CC1O)C)C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC2(=C(CCCC2(C)C)C))C)C)(C)C)
SYNONYMS - β,β-carotene-3-ol
//
UNIQUE-ID - CPD-7415
TYPES - Xanthophylls
COMMON-NAME - ε,ε-carotene-3-diol
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 552.882
MONOISOTOPIC-MW - 552.4331164197
SMILES - C2(C(C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1(C(C)(C)CCC=C(C)1))C)C)C(C)(C)2)O)
//
UNIQUE-ID - CPD-7196
TYPES - Xanthophylls
COMMON-NAME - 9-cis-violaxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C13433" NIL |qwan| 3372092177 NIL NIL)
MOLECULAR-WEIGHT - 600.88
MONOISOTOPIC-MW - 600.417860286
SMILES - C1(C(C2(C(CC1O)(O2)C)(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC34(C(CC(CC3(O4)C)O)(C)C))C)C)C)C))(C)C)
SYNONYMS - 9-c-violaxanthin
SYNONYMS - 9cViol
//
UNIQUE-ID - CPD1F-131
TYPES - Xanthophylls
COMMON-NAME - antheraxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 584.881
MONOISOTOPIC-MW - 584.4229456639
SMILES - C1(C(C2(C(CC1O)(C)O2)(C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC3(=C(CC(CC3(C)C)O)C))C)C))(C)C)
//
UNIQUE-ID - CPD-7424
TYPES - 9-cis-Epoxycarotenoids
COMMON-NAME - 9'-cis-neoxanthin
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 600.88
MONOISOTOPIC-MW - 600.417860286
SMILES - C3(C(O)CC(O)(C)C(=C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC12(C(CC(CC1(C)C)O)(O2)C))C)C)C)C(C)(C)3)
SYNONYMS - 9cNeox
SYNONYMS - 9c-neoxanthin
SYNONYMS - 9'-cis-neoxanthin
//
UNIQUE-ID - CPD-8247
TYPES - Sesquiterpenes
COMMON-NAME - β-sesquiphellandrene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (CAS "20307-83-9" NIL |Tom Walk| 3369524699 NIL NIL)
DBLINKS - (PUBCHEM "519764" NIL |Tom Walk| 3369524699 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C(CCC=C(C)C)(C1(CCC(C=C1)=C))C
SYNONYMS - 3-(1,5-dimethyl-4-hexenyl)-6-methylene-1-cyclohexene
//
UNIQUE-ID - CPD-692
TYPES - Sesquiterpenes
COMMON-NAME - abscisic aldehyde
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 248.321
MONOISOTOPIC-MW - 248.1412445083
SMILES - C1(C(C(C(=CC1=O)C)(O)C=CC(=CC=O)C)(C)C)
SYNONYMS - ABA aldehyde
SYNONYMS - abscisic acid aldehyde
//
UNIQUE-ID - CPD-8241
TYPES - Sesquiterpenes
COMMON-NAME - (+)-β-chamigrene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C=C2(C1(CCC(C)=CC1)C(CCC2)(C)C)
//
UNIQUE-ID - CPD-8233
TYPES - Sesquiterpenes
COMMON-NAME - α-humulene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "5281520" NIL |Tom Walk| 3369510840 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C(=CCC(C=CCC(=CC1)C)(C)C)C)
SYNONYMS - humulene
SYNONYMS - 2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
SYNONYMS - 2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene
//
UNIQUE-ID - CPD-8730
TYPES - Sesquiterpenes
COMMON-NAME - γ-humulene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(CCCC(C=CC(CCC=1)=C)(C)C)C
//
UNIQUE-ID - CPD-8235
TYPES - Sesquiterpenes
COMMON-NAME - (+)-α-barbatene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C2(C3(CCCC(C1C(=CC2)C)3C)C)(C))
//
UNIQUE-ID - CPD-4661
TYPES - Sesquiterpenes
COMMON-NAME - capsidiol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 236.353
MONOISOTOPIC-MW - 236.1776300146
SMILES - C1(C(C2(=CCC(CC(C(C1O)C)2C)C(C)=C))O)
//
UNIQUE-ID - CPD-8239
TYPES - Sesquiterpenes
COMMON-NAME - (E)-β-farnesene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C(CCC=C(C)C)(=CCCC(C=C)=C)C
SYNONYMS - trans-β-farnesene
//
UNIQUE-ID - CPD-4664
TYPES - Sesquiterpenes
COMMON-NAME - 5-epi-aristolochene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(CCC(C2(C1=CCC(C2)C(C)=C)C)C)
SYNONYMS - 5-epiaristolochene
//
UNIQUE-ID - CPD-4662
TYPES - Sesquiterpenes
COMMON-NAME - 1-deoxy-capsidiol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 220.354
MONOISOTOPIC-MW - 220.1827153925
SMILES - C1(CC2(=CCC(CC(C(C1O)C)2C)C(C)=C))
SYNONYMS - 3α-hydroxy-5-epiaristolochene
//
UNIQUE-ID - CPD-8237
TYPES - Sesquiterpenes
COMMON-NAME - isobazzanene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC1(C)(C(=CCC1)C2(CCC(C)=CC2)C)
//
UNIQUE-ID - CPD-8236
TYPES - Sesquiterpenes
COMMON-NAME - (+)-thujopsene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C(C23(C(C(=CCC(CC1)2C)C)C3))(C)C)
//
UNIQUE-ID - CPD-8238
TYPES - Sesquiterpenes
COMMON-NAME - (+)-β-barbatene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C3(C(=C)CCC(C)1C2(C)(C(C)(CCC2)3)))
//
UNIQUE-ID - CPD-8242
TYPES - Sesquiterpenes
COMMON-NAME - α-zingiberene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "521253" NIL |Tom Walk| 3369523391 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C(CCC=C(C)C)(C1(CC=C(C=C1)C))C
SYNONYMS - l-Zingiberene
SYNONYMS - (-)-Zingiberene
SYNONYMS - 5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene
//
UNIQUE-ID - CPD-8762
TYPES - Sesquiterpenes
COMMON-NAME - α-longipinene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C3(C2(CC=C(C(C(C(CC1)(C)C)2)3)C))C)
//
UNIQUE-ID - CPD-8243
TYPES - Sesquiterpenes
COMMON-NAME - α-cuprenene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "5316205" NIL |Tom Walk| 3369523668 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC1(C)(C(C)(CCC1)C2(CCC(C)=CC=2))
//
UNIQUE-ID - CPD-8232
TYPES - Sesquiterpenes
COMMON-NAME - β-elemene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "10583" NIL |Tom Walk| 3369510350 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC1(C(CC(CC1)C(C)=C)C(C)=C)C=C
SYNONYMS - elemene
SYNONYMS - 2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
SYNONYMS - 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane
//
UNIQUE-ID - CPD-4663
TYPES - Sesquiterpenes
COMMON-NAME - 3-deoxy-capsidiol
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 220.354
MONOISOTOPIC-MW - 220.1827153925
SMILES - C1(C(C2(=CCC(CC(C(C1)C)2C)C(C)=C))O)
SYNONYMS - 1β-hydroxy-5-epiaristolochene
//
UNIQUE-ID - CPD-8240
TYPES - Sesquiterpenes
COMMON-NAME - β-acoradiene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "6428280" NIL |Tom Walk| 3369522306 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC1(C2(C(CC1)C(C)=C)(CCC(C)=CC2))
//
UNIQUE-ID - FARNESYL-PP
TYPES - Sesquiterpenes
TYPES - TRANS-POLYISOPRENYL-PP
COMMON-NAME - trans, trans-farnesyl diphosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00448" NIL |keseler| 3341251944 NIL NIL)
DBLINKS - (CAS "13058-04-3")
MOLECULAR-WEIGHT - 382.33
MONOISOTOPIC-MW - 382.1310262735
N+1-NAME - cis,trans-polyisoprenyln+1-PP
SMILES - CC(=CCCC(=CCCC(=CCOP(OP(O)(=O)O)(=O)O)C)C)C
SYNONYMS - FPP
SYNONYMS - farnesyl pyrophosphate
SYNONYMS - farnesyl-PP
SYNONYMS - farnesyl diphosphate
SYNONYMS - 2-trans,6-trans-farnesyl diphosphate
SYNONYMS - (E,E)-farnesyl diphosphate
//
UNIQUE-ID - CPD-8758
TYPES - Sesquiterpenes
COMMON-NAME - δ-selinene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(CC(=CC2(C1(CCCC=2C)C))C(C)C)
//
UNIQUE-ID - CPD-8234
TYPES - Sesquiterpenes
COMMON-NAME - α-copaene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "19725" NIL |Tom Walk| 3369511364 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C2(C3([H])(C1([H])(C(C(C)C)CCC(C1C(C)=C2)(C)3)))
SYNONYMS - copaene
SYNONYMS - 1,3-dimethyl-8-(1-methylethyl)-tricyclo[4.4.0.02,7]dec-3-ene
SYNONYMS - (-)-α-copaene
//
UNIQUE-ID - CPD-8738
TYPES - Sesquiterpenes
COMMON-NAME - (E)-α-bisabolene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C(CC=C(C1)C)C(=CCC=C(C)C)C)
SYNONYMS - trans-α-bisabolene
//
UNIQUE-ID - CPD-8245
TYPES - Sesquiterpenes
COMMON-NAME - α-chamigrene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
DBLINKS - (PUBCHEM "5315803" NIL |Tom Walk| 3369524246 NIL NIL)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - CC2(C1(CCC(C)=CC1)C(CCC=2)(C)C)
//
UNIQUE-ID - CPD-8246
TYPES - Sesquiterpenes
COMMON-NAME - (-)-β-bisabolene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(C(CC=C(C1)C)(C(CCC=C(C)C)=C)[H])
//
UNIQUE-ID - CPD-8230
TYPES - Sesquiterpenes
COMMON-NAME - (E)-β-caryophyllene
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
MOLECULAR-WEIGHT - 204.355
MONOISOTOPIC-MW - 204.1878007704
SMILES - C1(CCC2(C(CC(C(CCC=1)=C)2)(C)C))C
SYNONYMS - caryophyllene
SYNONYMS - L-caryophyllene
SYNONYMS - (E)-β-caryophylene
SYNONYMS - 8-methylene-4,11,11-(trimethyl)bicyclo[7.2.0]undec-4-ene
SYNONYMS - trans-β-caryophyllene
//
UNIQUE-ID - CPD-8768
TYPES - Beta-phellandrene
COMMON-NAME - (-)-β-phellandrene
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
MOLECULAR-WEIGHT - 136.236
MONOISOTOPIC-MW - 136.1252005136
SMILES - C1(CCC(C=C1)C(C)C)=C
SYNONYMS - β-phellandrene
//
UNIQUE-ID - CPD-693
TYPES - Abscisic-Acid
COMMON-NAME - (+)-abscisate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 264.321
MONOISOTOPIC-MW - 264.1361591304
SMILES - C1(C(C(C(=CC1=O)C)(O)C=CC(=CC(O)=O)C)(C)C)
SYNONYMS - abscisic acid
SYNONYMS - ABA
SYNONYMS - abscisate
SYNONYMS - (+)-ABA
SYNONYMS - (+)-S-ABA
SYNONYMS - abscisin II
SYNONYMS - 2-cis-ABA
//
UNIQUE-ID - CPD-7725
TYPES - Abscisic-Acid-Derivative
COMMON-NAME - phaseic acid
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (PUBCHEM "442386" NIL |tissier| 3363100102 NIL NIL)
MOLECULAR-WEIGHT - 280.32
MONOISOTOPIC-MW - 280.1310737525
SMILES - C1(C2(C(C(CC1=O)(C)OC2)(C=CC(=CC(O)=O)C)O)(C))
SYNONYMS - 5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-7-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-penta-2,4-dienoic acid
SYNONYMS - (-)-phaseic acid
SYNONYMS - PA
//
UNIQUE-ID - CPD-7234
TYPES - Abscisic-Acid-Derivative
COMMON-NAME - 8'-hydroxyabscisate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 280.32
MONOISOTOPIC-MW - 280.1310737525
SMILES - C1(C(C(C(=CC1=O)C)(C=CC(=CC(O)=O)C)O)(C)CO)
SYNONYMS - 8´-HOABA
//
UNIQUE-ID - CPD-7726
TYPES - Abscisic-Acid-Derivative
COMMON-NAME - dihydroxyphaseic acid
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 282.336
MONOISOTOPIC-MW - 282.1467238167
SMILES - C1(C2(C(C(CC1O)(C)OC2)(C=CC(=CC(O)=O)C)O)(C))
SYNONYMS - (-)-dihydroxyphaseic acid
SYNONYMS - DPA
//
UNIQUE-ID - ENTEROBACTIN
TYPES - Catecholate-siderophores
COMMON-NAME - enterobactin
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 669.554
MONOISOTOPIC-MW - 669.1442172138001
SMILES - C(=O)(c1(c(c(ccc1)O)O))NC4(COC(C(NC(c2(cccc(c2O)O))=O)COC(C(NC(c3(c(O)c(ccc3)O))=O)COC(=O)4)=O)=O)
SYNONYMS - Enterochelin
//
UNIQUE-ID - CPD-8890
TYPES - ALKALOID
COMMON-NAME - betanidin quinone
ATOM-CHARGES - (15 1)
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 387.325
MONOISOTOPIC-MW - 387.0828404687
SMILES - C1(C(C=C(NC1C(O)=O)C(=O)O)=CC=[N+]2(C(CC3(=CC(C(C=C23)=O)=O))(C(O)=O)[H]))
//
UNIQUE-ID - CPD-8653
TYPES - ALKALOID
TYPES - Radicals
COMMON-NAME - betanidin
ATOM-CHARGES - (15 1)
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (PUBCHEM "6451365" NIL |hartmut| 3373040470 NIL NIL)
MOLECULAR-WEIGHT - 389.341
MONOISOTOPIC-MW - 389.0984905329
SMILES - C1(C(C=C(NC1C(O)=O)C(=O)O)=CC=[N+]2(C(Cc3(cc(c(cc23)O)O))(C(O)=O)[H]))
SYNONYMS - 2,6-Pyridinedicarboxylic acid
//
UNIQUE-ID - NICOTINE
TYPES - ALKALOID
COMMON-NAME - nicotine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (NCI "5065")
MOLECULAR-WEIGHT - 162.234
MONOISOTOPIC-MW - 162.1156984598
SMILES - [H]C1(CCCN(C)1)(c2(cccnc2))
//
UNIQUE-ID - INDOLE_ACETATE_AUXIN
TYPES - Plant-Hormones
COMMON-NAME - indole-3-acetate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "87-51-4")
MOLECULAR-WEIGHT - 175.187
MONOISOTOPIC-MW - 175.0633285383
SMILES - [H]n1(c2(c(c(CC(O)=O)c1)cccc2))
SYNONYMS - IAA
SYNONYMS - indole-3-acetic acid
SYNONYMS - indoleacetic acid
SYNONYMS - auxin
SYNONYMS - indoleacetate
//
UNIQUE-ID - CPD1F-2
TYPES - Methyl-Jasmonates
COMMON-NAME - (-)-jasmonic acid methyl ester
CHEMICAL-FORMULA - (C 13)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 3)
COMMENT - Methyl Jasmonic Acid (MeJA) is a volatile compound that may be responsible for airborne signals that mediate interplant communication for defense responses |CITS: [11607107]| .
MOLECULAR-WEIGHT - 224.299
MONOISOTOPIC-MW - 224.1412445083
SMILES - COC(CC1(C(C(CC1)=O)([H])CC=CCC)[H])=O
SYNONYMS - jasmonic acid methyl ester
SYNONYMS - methyl jasmonate
//
UNIQUE-ID - CPD-731
TYPES - Jasmonic-Acids
COMMON-NAME - (+)-7-isojasmonate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 3)
CITATIONS - 8074303
MOLECULAR-WEIGHT - 210.272
MONOISOTOPIC-MW - 210.1255944441
SMILES - C(=CCC)CC1(C(=O)CCC1CC(O)=O)
SYNONYMS - (+)-7-isojasmonic acid
SYNONYMS - isojasmonic acid
SYNONYMS - (3R,7S)-(+)-7-isojasmonate
//
UNIQUE-ID - CPD-734
TYPES - Jasmonic-Acids
COMMON-NAME - (-)-jasmonate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (O 3)
CITATIONS - 8074303
MOLECULAR-WEIGHT - 210.272
MONOISOTOPIC-MW - 210.1255944441
SMILES - C(CC)=CCC1(C(CC(=O)O)CCC(=O)1)
SYNONYMS - (-)-jasmonic acid
SYNONYMS - jasmonic acid
SYNONYMS - (3R,7R)-(-)-jasmonate
//
UNIQUE-ID - CPD-712
TYPES - Brassinosteroids
COMMON-NAME - 6-deoxocathasterone
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 418.702
MONOISOTOPIC-MW - 418.3810808492
SMILES - C1(CC(CC2(C1(C3(C(CC2)C4(CCC(C(C(CC(C(C)C)C)O)C)C(CC3)(C)4)))C)[H])O)
SYNONYMS - deoxocathasterone
//
UNIQUE-ID - CPD-698
TYPES - Brassinosteroids
COMMON-NAME - campest-4-en-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(C=C2(C1(C3(C(CC2)C4(CCC(C(CCC(C(C)C)C)C)C(CC3)(C)4)))C))=O)
SYNONYMS - methylcholestenone
SYNONYMS - (24R)-24-methyl-cholest-4-en-3-one
SYNONYMS - 3-dehydro-Δ4-5-campesterol
//
UNIQUE-ID - CPD-8134
TYPES - Brassinosteroids
COMMON-NAME - 24-epi-campesterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 400.687
MONOISOTOPIC-MW - 400.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CC3)4C)C(CCC(C)C(C)C)C)))C))O)
//
UNIQUE-ID - CPD-3945
TYPES - Brassinosteroids
COMMON-NAME - (22α)-hydroxy-campest-4-en-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 414.67
MONOISOTOPIC-MW - 414.34978072079997
SMILES - C1(CC(C=C2(C1(C3(C(CC2)C4(CCC(C(C(CC(C(C)C)C)O)C)C(CC3)(C)4)))C))=O)
SYNONYMS - (22S)-22-hydroxy-campest-4-en-3-one
SYNONYMS - (22S,24R)-22-hydroxy-ergost-4-en-3-one
//
UNIQUE-ID - CPD-709
TYPES - Brassinosteroids
COMMON-NAME - (5α)-campestan-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 400.687
MONOISOTOPIC-MW - 400.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC2)C4(CCC(C(CCC(C(C)C)C)C)C(CC3)(C)4)))C)[H])=O)
SYNONYMS - methylcholestanone
SYNONYMS - (24R)-24-methyl-5α-cholestan-3-one
SYNONYMS - 3-dehydro-campestanol
//
UNIQUE-ID - CPD-3946
TYPES - Brassinosteroids
COMMON-NAME - (22α)-hydroxy-5α-campestan-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - C1(CC(CC2(C1(C3(C(CC2)C4(CCC(C(C(CC(C(C)C)C)O)C)C(CC3)(C)4)))C)[H])=O)
SYNONYMS - (22S)-22-hydroxy-5α-campestan-3-one
SYNONYMS - (22S,24R)-22-hydroxy-5α-ergostan-3-one
//
UNIQUE-ID - CPD-3943
TYPES - Brassinosteroids
COMMON-NAME - (22α)-hydroxy-campesterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(C(CC(C(C)C)C)O)C)C(CC3)(C)4)))C))O)
SYNONYMS - (22S)-22-hydroxy-campesterol
//
UNIQUE-ID - CPD-715
TYPES - Brassinosteroids
COMMON-NAME - 6-deoxoteasterone
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 434.701
MONOISOTOPIC-MW - 434.3759954713
SMILES - C1(CC(CC2(C1(C3(C(CC2)C4(CCC(C(C(C(C(C(C)C)C)O)O)C)C(CC3)(C)4)))C)[H])O)
SYNONYMS - deoxoteasterone
//
UNIQUE-ID - CPD-707
TYPES - Brassinosteroids
COMMON-NAME - campesterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 400.687
MONOISOTOPIC-MW - 400.3705161629
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(C(C)C)C)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-710
TYPES - Brassinosteroids
COMMON-NAME - campestanol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 402.702
MONOISOTOPIC-MW - 402.3861662271
SMILES - C1(CC(CC2(C1(C3(C(CC2)C4(CCC(C(CCC(C(C)C)C)C)C(CC3)(C)4)))C)[H])O)
SYNONYMS - 5α-campestanol
//
UNIQUE-ID - EPISTEROL
TYPES - Steroids
COMMON-NAME - episterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(CC2(C1(C3(C(=CC2)C4(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C)[H])O)
//
UNIQUE-ID - CPD-4578
TYPES - Steroids
COMMON-NAME - 4α-methyl-5α-cholesta-8,24-dien-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 396.655
MONOISOTOPIC-MW - 396.3392160345
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)C(=O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-708
TYPES - Steroids
COMMON-NAME - campest-4-en-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 400.687
MONOISOTOPIC-MW - 400.3705161629
SMILES - C1(CC(C=C2(C1(C3(C(CC2)C4(CCC(C(CCC(C(C)C)C)C)C(CC3)(C)4)))C))O)
SYNONYMS - methylcholestenol
SYNONYMS - (24R)-24-methyl-cholest-4-en-3β-ol
//
UNIQUE-ID - CYCLOARTENOL
TYPES - Steroids
COMMON-NAME - cycloartenol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "469-38-5")
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - C1(CC(C(C2(C51(C3(C(CC2)C4(C)(CCC(C(CCC=C(C)C)C)C(CC3)(C)4))C5))[H])(C)C)O)
SYNONYMS - 9β,19-cyclo-24-lanosten-3β-ol
//
UNIQUE-ID - CPD-8620
TYPES - Steroids
COMMON-NAME - 5α-cholesta-8-en-3-one
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 384.644
MONOISOTOPIC-MW - 384.3392160345
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(CC(CC1)=O)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-4081
TYPES - Steroids
COMMON-NAME - 4α-methylfecosterol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(C(C2(C1(C3(=C(CC2)C4(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C)[H])C)O)
SYNONYMS - 4α-methyl-5α-ergosta-8,24-dien-3β-ol
//
UNIQUE-ID - CPD-4581
TYPES - Steroids
COMMON-NAME - 5α-cholesta-8,24-dien-3-one
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 382.628
MONOISOTOPIC-MW - 382.32356597029997
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(CC(=O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-4101
TYPES - Steroids
COMMON-NAME - 24-methylenelophenol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - C1(CC(C(C2(C1(C3(C(=CC2)C4(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C)[H])C)O)
SYNONYMS - cpd-4101
SYNONYMS - cdp-4101
SYNONYMS - 4α-methyl-5α-ergosta-7,24-dien-3β-ol
//
UNIQUE-ID - CPD-700
TYPES - Steroids
COMMON-NAME - 5-dehydro episterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 396.655
MONOISOTOPIC-MW - 396.3392160345
SMILES - C1(CC(CC2(C1(C3(C(=CC=2)C4(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - ALPHA-METHYL-5-ALPHA-ERGOSTA
TYPES - Steroids
COMMON-NAME - (4α)-methyl-(5α)-ergosta-8,14,24(28)-trien-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C11508" NIL |sreddy| 3297800382 NIL NIL)
MOLECULAR-WEIGHT - 410.682
MONOISOTOPIC-MW - 410.3548660987
SMILES - C1(CC(C(C2(C1(C3(=C(CC2)C4(=CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C)[H])C)O)
//
UNIQUE-ID - CPD-706
TYPES - Steroids
COMMON-NAME - 24-methylenecholesterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4)))C))O)
//
UNIQUE-ID - CPD-8614
TYPES - Steroids
COMMON-NAME - 4α-methyl-5α-cholesta-8-en-3-one
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)=O)C)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-696
TYPES - Steroids
COMMON-NAME - 24-methylenecycloartenol
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 52)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 440.751
MONOISOTOPIC-MW - 440.4018162913
SMILES - C1(CC(C(C2(C51(C3(C(CC2)C4(C)(CCC(C(CCC(C(C)C)=C)C)C(CC3)(C)4))C5))[H])(C)C)O)
SYNONYMS - 24(28)-methylenecycloartenol
//
UNIQUE-ID - CPD-8608
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-14α-formyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 442.724
MONOISOTOPIC-MW - 442.3810808492
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))(CC4)C=O)C))C)C
//
UNIQUE-ID - CPD-4577
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 442.681
MONOISOTOPIC-MW - 442.34469534289997
SMILES - CC(C)=CCCC(C)C3(CCC2(C4(CCC1(C(C)(CCC(O)C(C)(C(=O)O)1)C(CCC(C)23)=4))))
//
UNIQUE-ID - CPD-4702
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-carboxy-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 428.654
MONOISOTOPIC-MW - 428.3290452787
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C(=O)O)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-4579
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 414.67
MONOISOTOPIC-MW - 414.34978072079997
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(CO)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - 44-DIMETHYL-CHOLESTA-812-24-TRIENOL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-5-α-cholesta-8,14,24-trien-3-β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 410.682
MONOISOTOPIC-MW - 410.3548660987
SMILES - CC(C)=CCCC(C)C2(CC=C1(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
SYNONYMS - 4,4-dimethyl-cholesta-8,12,24-trienol
SYNONYMS - 17-(1,5-dimethylhex-4-enyl)-4,4,10,13-tetramethyl-2,3,4,5,6,7, 10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYNONYMS - 4,4-dimethyl-5α-cholesta-8,14,24-trien-3β-ol
//
UNIQUE-ID - 4-METHYL-824-CHOLESTADIENOL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4-α-methyl zymosterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
SYNONYMS - 4-methyl-8,24-cholestadienol
SYNONYMS - 4-α-methyl-5α-cholesta-8,24-dien-3β-ol
//
UNIQUE-ID - CPD-4575
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 428.697
MONOISOTOPIC-MW - 428.365430785
SMILES - CC(C)=CCCC(C)C3(CCC2(C4(CCC1(C(C)(CCC(O)C(C)(CO)1)C(CCC(C)23)=4))))
//
UNIQUE-ID - CPD-8613
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-carboxy-4β-methyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 444.696
MONOISOTOPIC-MW - 444.3603454071
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C(O)=O)C)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-8612
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-formyl-4β-methyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 428.697
MONOISOTOPIC-MW - 428.365430785
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C=O)C)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-4568
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 442.724
MONOISOTOPIC-MW - 442.3810808492
SMILES - CC(C)=CCCC(C)C1(CCC2(CO)(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-8135
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - crinosterol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 398.671
MONOISOTOPIC-MW - 398.3548660987
SMILES - C1(CC(CC2(C1(C3(C(CC=2)C4(CCC(C(CC3)4C)C(C=CC(C)C(C)C)C)))C))O)
//
UNIQUE-ID - 5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 5α-cholesta-7,24-dien-3β-ol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 384.644
MONOISOTOPIC-MW - 384.3392160345
SMILES - CC(C)=CCCC(C)C3(CCC2(C4(=CCC1(CC(O)CCC(C)1C(CCC(C)23)4))))
SYNONYMS - 5α-cholesta-7,24-dien-3-β-ol
SYNONYMS - (24R)-cholest-5-ene 3-β,7-α,24-triol
//
UNIQUE-ID - CPD-8611
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-hydroxymethyl-4β-methyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 430.713
MONOISOTOPIC-MW - 430.3810808492
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(CO)C)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-8621
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - zymostenol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "101770" NIL |fulcher| 3371839066 NIL NIL)
MOLECULAR-WEIGHT - 386.66
MONOISOTOPIC-MW - 386.3548660987
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(CC(CC1)O)CC2)C)CC3))CC4)C))C)C
SYNONYMS - 5α-cholesta-8-en-3β-ol
SYNONYMS - cholestenol
//
UNIQUE-ID - CPD-8610
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-5α-cholesta-8-en-3-β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 414.713
MONOISOTOPIC-MW - 414.3861662271
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - CPD-8609
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-5-α-cholesta-8,14-dien-3-β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))=CC4)C))C)C
//
UNIQUE-ID - CHOLESTEROL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - cholesterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "57-88-5")
MOLECULAR-WEIGHT - 386.66
MONOISOTOPIC-MW - 386.3548660987
SMILES - CC(C)CCCC(C)C2(CCC3(C4(CC=C1(CC(O)CCC(C)1C(CCC(C)23)4))))
//
UNIQUE-ID - CPD-4580
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-formyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 412.654
MONOISOTOPIC-MW - 412.3341306566
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C=O)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - ZYMOSTEROL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - zymosterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C05437" NIL |sreddy| 3295641659 NIL NIL)
DBLINKS - (CAS "128-33-6")
MOLECULAR-WEIGHT - 384.644
MONOISOTOPIC-MW - 384.3392160345
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(CC(O)CCC(C)(C(CCC(C)12)=3)4))))
SYNONYMS - 5α-cholesta-8,24-dien-3β-ol
SYNONYMS - δ8, 24-cholestadien-3β-ol
//
UNIQUE-ID - CPD-8606
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 24,25-dihydrolanosterol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 52)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "440560" NIL |fulcher| 3371834066 NIL NIL)
MOLECULAR-WEIGHT - 428.74
MONOISOTOPIC-MW - 428.4018162913
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))(CC4)C)C))C)C
SYNONYMS - 4,4,14α-trimethyl-5α-cholesta-8-en-3β-ol
SYNONYMS - 5alpha-lanost-8-en-3beta-ol
//
UNIQUE-ID - CPD-8618
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-formyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 414.67
MONOISOTOPIC-MW - 414.34978072079997
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)C=O)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - DESMOSTEROL-CPD
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - desmosterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "313-04-2")
MOLECULAR-WEIGHT - 384.644
MONOISOTOPIC-MW - 384.3392160345
SMILES - [H]C2(CCC3([H])(C4([H])(CC=C1(CC(O)CCC(C)1C([H])(CCC(C)23)4))))(C(C)CCC=C(C)C)
SYNONYMS - desmosterol
SYNONYMS - 24-dehydrocholesterol
SYNONYMS - Δ5,24-cholestadien-3-β-ol
SYNONYMS - desmesterol
SYNONYMS - 24-dehydrocholesterol
//
UNIQUE-ID - CPD-8646
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 7-dehydrodesmosterol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "440558" NIL |fulcher| 3372095370 NIL NIL)
MOLECULAR-WEIGHT - 382.628
MONOISOTOPIC-MW - 382.32356597029997
SMILES - CC(=CCCC(C4(C3(C(C2(C(C1(C(CC(CC1)O)=CC=2)C)CC3))CC4)C))C)C
SYNONYMS - 5α-cholesta-5,7,24-trien-3β-ol
//
UNIQUE-ID - CPD-4573
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-14α-formyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 440.708
MONOISOTOPIC-MW - 440.365430785
SMILES - CC(C)=CCCC(C)C1(CCC2(C=O)(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-4576
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-formyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 426.681
MONOISOTOPIC-MW - 426.34978072079997
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)(C=O)C(O)CCC(C)(C(CCC(C)12)=3)4))))
//
UNIQUE-ID - CPD-8607
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 52)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 444.74
MONOISOTOPIC-MW - 444.3967309134
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(C)C)CC2)C)CC3))(CC4)CO)C))C)C
//
UNIQUE-ID - CPD-8619
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-carboxy-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 430.67
MONOISOTOPIC-MW - 430.34469534289997
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)C(O)=O)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - 44-DIMETHYL-824-CHOLESTADIENOL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4,4-dimethyl-5α-cholesta-8,24-dien-3-β-ol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 412.698
MONOISOTOPIC-MW - 412.3705161629
SMILES - CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
SYNONYMS - 4,4-dimethyl-8,24-cholestadienol
SYNONYMS - 4,4-dimethylzymosterol
SYNONYMS - 14-demethyllanosterol
SYNONYMS - 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
SYNONYMS - 4,4-dimethyl-5α-cholesta-8,24-dien-3β-ol
//
UNIQUE-ID - CPD-8617
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - 4α-hydroxymethyl-5α-cholesta-8-en-3β-ol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)CO)CC2)C)CC3))CC4)C))C)C
//
UNIQUE-ID - LANOSTEROL
TYPES - 3-Beta-Hydroxysterols
COMMON-NAME - lanosterol
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "79-63-0")
MOLECULAR-WEIGHT - 426.724
MONOISOTOPIC-MW - 426.3861662271
SMILES - CC(C)=CCCC(C)C1(CCC2(C)(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))
SYNONYMS - 4,4,14α-trimethyl-5α-cholesta-8,24-dien-3β-ol
//
UNIQUE-ID - CPD-10718
TYPES - Cofactors
COMMON-NAME - Cu
CHEMICAL-FORMULA - (CU 1)
COMMENT - The MW is 63.546000 g/mol.
DBLINKS - (LIGAND-CPD "C00070" NIL |taltman| 3452530722 NIL NIL)
DBLINKS - (CHEBI "29037" NIL |taltman| 3452438260 NIL NIL)
DBLINKS - (PUBCHEM "23978" NIL |anuradha| 3442849528 NIL NIL)
INCHI - InChI=1S/Cu
MOLECULAR-WEIGHT - 63.546
MONOISOTOPIC-MW - 62.9296011
SMILES - [Cu]
SYNONYMS - copper
//
UNIQUE-ID - LIPOIC-ACID
TYPES - Coenzymes
COMMON-NAME - lipoate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (CAS "62-46-4")
MOLECULAR-WEIGHT - 206.317
MONOISOTOPIC-MW - 206.0435210736
SMILES - C1(CC(SS1)CCCCC(=O)O)
SYNONYMS - α-liponic acid
SYNONYMS - 5-(1,2-dithiolan-3-yl)-pentanoate
SYNONYMS - lipoic acid
SYSTEMATIC-NAME - 1,2-dithiolane-3-pentanoic acid
//
UNIQUE-ID - Me-CoM
TYPES - Coenzymes
COMMON-NAME - methyl-CoM
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 2)
MOLECULAR-WEIGHT - 156.214
MONOISOTOPIC-MW - 155.9914855031
SMILES - S(O)(=O)(=O)CCSC
SYNONYMS - CH3-CoM
SYNONYMS - Me-S-CoM
SYNONYMS - Me-CoM
SYNONYMS - 2-(methylthio)ethanesulfonate
SYNONYMS - methylcoenzyme M
SYNONYMS - CH3-S-CoM
SYNONYMS - s-methyl-CoM
//
UNIQUE-ID - CoM
TYPES - SULFONATES
TYPES - Coenzymes
COMMON-NAME - coenzyme M
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 2)
COMMENT - Coenzyme M functions as a methyl carrier in methanogenesis, and |FRAME: Me-CoM| has been
/established as the terminal intermediate of methanogenesis from all substrates.
/In addition to its role in methanogenesis, different forms of |FRAME: CoM| have physiological roles in
/methanogens, and are specific enzyme substrates |CITS: [2115763]|.
MOLECULAR-WEIGHT - 142.188
MONOISOTOPIC-MW - 141.9758354389
SMILES - O=S(=O)(O)CCS
SYNONYMS - CoM
SYNONYMS - 2-mercaptoethanesulfonate
SYNONYMS - H-S-CoM
//
UNIQUE-ID - CO-A
TYPES - Coenzymes
COMMON-NAME - coenzyme A
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "85-61-0")
DBLINKS - (LIGAND-CPD "C00010" NIL |sreddy| 3298320400 NIL NIL)
MOLECULAR-WEIGHT - 767.534
MONOISOTOPIC-MW - 767.1152083656
SMILES - [H]C3(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS)(OC([H])(N2(C=Nc1(c(N)ncnc12)))C([H])(O)C([H])(OP(=O)(O)O)3)
SYNONYMS - CoA
SYNONYMS - co-A-SH
SYNONYMS - co-enzyme-A
SYNONYMS - co-A
SYNONYMS - HS-CoA
//
UNIQUE-ID - CPD-5725
TYPES - THF-GLU-N
COMMON-NAME - THF-L-glutamate
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 29)
CHEMICAL-FORMULA - (N 8)
CHEMICAL-FORMULA - (O 9)
MOLECULAR-WEIGHT - 573.541
MONOISOTOPIC-MW - 573.2057495714
SMILES - C(=O)(O)C(CCC(=O)O)NC(CCC(NC(=O)c1(ccc(cc1)NCC2(CNc3(nc(nc(=O)c(N2)3)N))([H])))C(O)=O)=O
SYNONYMS - tetrahydrofolate glutamate
//
UNIQUE-ID - CPD-1301
TYPES - THF-GLU-N
COMMON-NAME - tetrahydropteroyltri-L-glutamate
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (N 9)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND-CPD "C04144" NIL |butler| 3264184454 NIL NIL)
MOLECULAR-WEIGHT - 687.665
MONOISOTOPIC-MW - 687.2612530776
N+1-NAME - H4PteGlu(n+1)
N-NAME - H4PteGlu(n)
SMILES - [H]n2(c(c1(N(C(CNc1nc2N)CNc3(ccc(C(NC(C(O)=O)CCC(NC(C(O)=O)CCC(NC(C(O)=O)CCC=O)=O)=O)=O)cc3))[H]))=O)
//
UNIQUE-ID - THF
TYPES - THF-GLU-N
COMMON-NAME - tetrahydrofolate
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "135-16-0" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00101" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "29347-89-5")
MOLECULAR-WEIGHT - 445.434
MONOISOTOPIC-MW - 445.1709815073
SMILES - [H]N(CC1([H])(CNc2(nc(N)n([H])c(=O)c(N1)2)))c3(ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)
SYNONYMS - H4PteGlu
SYNONYMS - 5,6,7,8-tetrahydrofolic acid
SYNONYMS - tetrahydrofolic acid
SYNONYMS - (6S)-tetrahydrofolate
SYNONYMS - H4PteGlu1
SYNONYMS - tetrahydropteroyl mono-L-glutamate
SYNONYMS - tetrahydrafolate
SYNONYMS - 5,6,7,8-tetrahydrofolate
SYNONYMS - THF
SYNONYMS - tetra-H-folate
SYNONYMS - th-folate
SYNONYMS - FH4
SYNONYMS - folate-H4
SYNONYMS - tetrahydropteroylglutamate
SYNONYMS - H4F
//
UNIQUE-ID - 10-FORMYL-THF
TYPES - FORMYL-THF-GLU-N
COMMON-NAME - N10-formyl-THF
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C00234" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "2800-34-2")
MOLECULAR-WEIGHT - 473.444
MONOISOTOPIC-MW - 473.1658961294
N-NAME - 10-formyl-H4PteGlun
SMILES - [H]n3(c(N)nc2(NCC(CN(C=O)c1(ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O))Nc2c(=O)3))
SYNONYMS - 10-formyl-tetrahydrofolate
SYNONYMS - n10-formyltetrahydrofolate
SYNONYMS - N10-formyl-H4F
SYNONYMS - 10-formyl-THF
SYNONYMS - 10-formyl-H4PteGlu1
//
UNIQUE-ID - METHYLENE-THF
TYPES - METHYLENE-THF-GLU-N
COMMON-NAME - 5,10-methylene-THF
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00143" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 457.445
MONOISOTOPIC-MW - 457.1709815073
SMILES - C23(CN(CN(c1(c(nc(N)n(c(=O)1)[H])NC([H])2[H]))3)c4(ccc(C(=O)NC(C(=O)O)CCC(O)=O)cc4))([H])
SYNONYMS - 5,10-methylenetetrahydrofolate
SYNONYMS - N5,N10-methylenetetrahydrofolate
//
UNIQUE-ID - 5-METHYL-THF
TYPES - 5-METHYL-THF-GLU-N
COMMON-NAME - 5-methyl-THF
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00440" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "134-35-0")
MOLECULAR-WEIGHT - 459.461
MONOISOTOPIC-MW - 459.18663157149996
SMILES - [H]n3(c(N)nc2(NCC(CNc1(ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O))N(C)c2c(=O)3))
SYNONYMS - N5-methyltetrahydropteroyl mono-L-glutamate
SYNONYMS - 5-methyl-tetrahydrofolate
SYNONYMS - 5-methyl-5,6,7,8-tetrahydrofolate
SYNONYMS - n5-methyltetrahydrofolate
SYNONYMS - N5-methyl-THF
SYNONYMS - methyl-THF
SYNONYMS - methyl-tetrahydrofolate
SYNONYMS - methyl-H4F
//
UNIQUE-ID - CPD-1302
TYPES - 5-METHYL-THF-GLU-N
COMMON-NAME - 5-methyltetrahydropteroyltri-L-glutamate
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 39)
CHEMICAL-FORMULA - (N 9)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND-CPD "C04489" NIL |butler| 3264184399 NIL NIL)
MOLECULAR-WEIGHT - 701.692
MONOISOTOPIC-MW - 701.2769031418001
SMILES - [H]n3(c(N)nc2(NCC(CNc1(ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC=O)C(=O)O)C(=O)O)C(=O)O))N(C)c2c(=O)3))
//
UNIQUE-ID - 5-FORMYL-THF
TYPES - N5-Formyl-THF-Glu
COMMON-NAME - N5-formyl-THF
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (CAS "58-05-9")
MOLECULAR-WEIGHT - 473.444
MONOISOTOPIC-MW - 473.1658961294
SMILES - [H]n3(c(N)nc2(NCC([H])(CNc1(ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O))N(C=O)c2c(=O)3))
SYNONYMS - 5-formyl-THF leucovorin
SYNONYMS - n5-formyltetrahydrofolate
SYNONYMS - n5-formyl-thf
SYNONYMS - 5-formyltetrahydrofolate
SYNONYMS - 5-formyl-H4F
SYNONYMS - 5-formyl-THF
SYNONYMS - folinic acid
SYNONYMS - 5-CHO-THF
SYNONYMS - folinate
SYNONYMS - formyl-H4F
SYNONYMS - citrovorum factor
SYNONYMS - N5-formyl-H4F
//
UNIQUE-ID - METHENYLTETRAHYDROMETHANOPTERIN
TYPES - Methanopterines-and-derivatives
COMMON-NAME - 5,10-methenyltetrahydromethanopterin
ATOM-CHARGES - (55 1)
ATOM-CHARGES - (20 -1)
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 43)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04330" NIL |sreddy| 3298216147 NIL NIL)
MOLECULAR-WEIGHT - 786.685
MONOISOTOPIC-MW - 787.2551409072
SMILES - [H]N5(c1(nc(N)n([H])c(=O)c1N4(C=[N+](c2(ccc(cc2)CC(O)C(O)C(O)COC3(OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C(O)3)))C([H])(C)C([H])4C([H])(C)5)))
SYNONYMS - methenyl-H4MPT
SYNONYMS - N5,N10-methenyltetrahydromethanopterin
SYNONYMS - 5,10-methenyl-H4MPT
SYNONYMS - N5,N10-methenyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5,10-methenyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5,10-methenyl-tetrahydromethanopterin
//
UNIQUE-ID - METHYLENETETRAHYDROMETHANOPTERIN
TYPES - Methanopterines-and-derivatives
COMMON-NAME - 5,10-methylene-tetrahydromethanopterin
ATOM-CHARGES - (20 -1)
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 787.693
MONOISOTOPIC-MW - 788.2629659393
SMILES - [H]N5(c1(nc(N)n([H])c(=O)c1N4(CN(c2(ccc(cc2)CC(O)C(O)C(O)COC3(OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C(O)3)))C([H])(C)C([H])4C([H])(C)5)))
SYNONYMS - N5,N10-methylene-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5,10-methylene-5,6,7,8-tetrahydromethanopterin
SYNONYMS - methylene-H4MPT
SYNONYMS - 5,10-methylene-H4MPT
SYNONYMS - N5,N10-methylenetetrahydromethanopterin
//
UNIQUE-ID - METHYL-THMPT
TYPES - Methanopterines-and-derivatives
COMMON-NAME - 5-methyl-tetrahydromethanopterin
ATOM-CHARGES - (21 -1)
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 789.709
MONOISOTOPIC-MW - 790.2786160035
SMILES - [H]N4(c1(nc(N)n([H])c(=O)c1N(C)C([H])(C([H])(C)Nc2(ccc(cc2)CC(O)C(O)C(O)COC3(OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C(O)3)))C([H])(C)4))
SYNONYMS - 5-methyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - N5-methyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5-methyl-H4MPT
SYNONYMS - methyl-H4MPT
SYNONYMS - 5-methyl-THMPT
//
UNIQUE-ID - THMPT
TYPES - Methanopterines-and-derivatives
COMMON-NAME - tetrahydromethanopterin
ATOM-CHARGES - (21 -1)
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 775.682
MONOISOTOPIC-MW - 776.2629659393
SMILES - [H]N4(c1(nc(N)n([H])c(=O)c1N([H])C([H])(C([H])(C)Nc2(ccc(cc2)CC(O)C(O)C(O)COC3(OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C(O)3)))C([H])(C)4))
SYNONYMS - THMPT
SYNONYMS - 5,6,7,8-tetrahydromethanopterin
SYNONYMS - H4MPT
//
UNIQUE-ID - FORMYL-THMPT
TYPES - Methanopterines-and-derivatives
COMMON-NAME - 5-formyl-tetrahydromethanopterin
ATOM-CHARGES - (21 -1)
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 803.692
MONOISOTOPIC-MW - 804.2578805614
SMILES - [H]N4(c1(nc(N)n([H])c(=O)c1N(C=O)C([H])(C([H])(C)Nc2(ccc(cc2)CC(O)C(O)C(O)COC3(OC(COP(=O)([O-])OC(CCC(=O)O)C(=O)O)C(O)C(O)3)))C([H])(C)4))
SYNONYMS - N5-formyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5-formyl-5,6,7,8-tetrahydromethanopterin
SYNONYMS - 5-formyl-H4MPT
SYNONYMS - formyl-H4MPT
SYNONYMS - 5-formyl-THMPT
//
UNIQUE-ID - DIHYDROFOLATE
TYPES - Dihidrofolate-Glutamate
COMMON-NAME - 7,8-dihydrofolate
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00415" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "4033-27-6")
MOLECULAR-WEIGHT - 443.418
MONOISOTOPIC-MW - 443.15533144309995
SMILES - [H]n3(c(N)nc2(NCC(CNc1(ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O))=Nc2c(=O)3))
SYNONYMS - H2PteGlu
SYNONYMS - FH2
SYNONYMS - H2PteGlu1
SYNONYMS - dihydrofolate
SYNONYMS - DHF
SYNONYMS - 7,8-dihydropteroylglutamate
//
UNIQUE-ID - TETRA-H-BIOPTERIN
TYPES - All-Biopterines
COMMON-NAME - tetrahydrobiopterin
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "17528-72-2")
MOLECULAR-WEIGHT - 241.249
MONOISOTOPIC-MW - 241.1174893738
SMILES - C2(C(Nc1(c(n([H])c(N)nc1N2)=O))C(O)C(O)C)
SYNONYMS - phenylalanine hydroxylase cofactor
SYNONYMS - 5,6,7,8-erythro-tetrahydrobiopterin
SYNONYMS - 5,6,7,8-tetrahydrobiopterin
SYNONYMS - 5,6,7,8-tetra-H-biopterin
SYNONYMS - tetra-H-biopterin
SYNONYMS - tetra-hydro-biopterin
SYSTEMATIC-NAME - 4(1H)-pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-
//
UNIQUE-ID - BIOPTERIN
TYPES - All-Biopterines
COMMON-NAME - dihydrobiopterin
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "252" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C02953" NIL |kr| 3410284649 NIL NIL)
DBLINKS - (CAS "6779-87-9")
INCHI - InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
MOLECULAR-WEIGHT - 239.233
MONOISOTOPIC-MW - 239.1018393096
SMILES - C(C(O)C2(CNC1(N=C(NC(C=1N=2)=O)N)))(O)C
SYNONYMS - q-BH2
SYNONYMS - L-erythro-dihydrobiopterin
SYNONYMS - L-erythro-q-dihydrobiopterin
SYNONYMS - P-quinonoid-dihydrobiopterin
SYNONYMS - 7,8-di-H-biopterin
SYNONYMS - 7,8-dihydrobiopterin
SYNONYMS - (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin
SYSTEMATIC-NAME - 4(1H)-pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-
//
UNIQUE-ID - CPD-7598
TYPES - Monocarboxylic-Acid-Amides
TYPES - Lipids
COMMON-NAME - anandamide
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 37)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "94421-68-8" NIL |fulcher| 3356971698 NIL NIL)
MOLECULAR-WEIGHT - 347.54
MONOISOTOPIC-MW - 347.2824294371
SMILES - C(C(=O)NCCO)CCC=CCC=CCC=CCC=CCCCCC
SYNONYMS - arachidonylethanolamide
SYNONYMS - AnNH
SYNONYMS - arachidonoyl-EA
SYNONYMS - N-arachidonoyl ethanolamine
//
UNIQUE-ID - D-GALACTOSYL-ETCETERA-GLUCOSYLCERAMIDE
TYPES - SPHINGOLIPIDS
COMMON-NAME - β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-β-D-glucosylceramide
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 79)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 23)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C04922" NIL |sreddy| 3298927851 NIL NIL)
SMILES - CCCCCCCCCCCCCC=CC(O)C(COC4(OC(CO)C(OC3(OC(CO)C(O)C(OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(NC(C)=O)2))C(O)3))C(O)C(O)4))NC(=O)[R]
SYNONYMS - β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D- galactosyl-1,4-β-D-glucosylceramide
//
UNIQUE-ID - MIPC
TYPES - SPHINGOLIPIDS
COMMON-NAME - mannosyl-inositol-phosphorylceramide
SYNONYMS - MIPC
//
UNIQUE-ID - A-GALACTOSYLCERAMIDE
TYPES - SPHINGOLIPIDS
COMMON-NAME - a cerebroside
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C02686" NIL |sreddy| 3299350792 NIL NIL)
SMILES - CCCCCCCCCCCCCC=CC(O)C(COC1(OC(CO)C(O)C(O)C(O)1))NC(=O)[R]
SYNONYMS - a D-galactosylceramide
SYNONYMS - a D-galactosyl-N-acylsphingosine
SYNONYMS - galactosylceramide
SYNONYMS - a galactosylceramide
SYNONYMS - a galactocerebroside
//
UNIQUE-ID - ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET
TYPES - SPHINGOLIPIDS
COMMON-NAME - α-N-acetylneuraminyl-2,3-β-D-galactosyl-1,4-N-acetyl-β-D-glucosaminyl-1,3-β-D-galactosyl-1,4-D-glucosylceramide
CHEMICAL-FORMULA - (C 56)
CHEMICAL-FORMULA - (H 96)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 31)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C04936" NIL |sreddy| 3299880289 NIL NIL)
SMILES - CCCCCCCCCCCCCC=CC(O)C(COC5(OC(CO)C(OC4(OC(CO)C(O)C(OC3(OC(CO)C(OC2(OC(CO)C(O)C(OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)CO)C(=O)O)C(O)2))C(O)C(NC(C)=O)3))C(O)4))C(O)C(O)5))NC(=O)[R]
//
UNIQUE-ID - MIP2C
TYPES - SPHINGOLIPIDS
COMMON-NAME - mannosyl-diinositol-phosphorylceramide
SYNONYMS - MIP2C
SYNONYMS - M(IP)2C
SYNONYMS - mannose-(inositol phosphate)2-ceramide
//
UNIQUE-ID - IPC
TYPES - SPHINGOLIPIDS
COMMON-NAME - inositol-P-ceramide
SYNONYMS - IPC
//
UNIQUE-ID - CERAMIDE
TYPES - Ceramides
COMMON-NAME - a ceramide
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (R 1)
DBLINKS - (LIGAND-CPD "C00195" NIL |qwan| 3371397798 NIL NIL)
SMILES - CCCCCCCCCCCCCC=CC(C(CO)NC(=O)[R])O
SYNONYMS - an N-acylsphingosine
//
UNIQUE-ID - GLUCOSYL_CERAMIDE
TYPES - Ceramides
COMMON-NAME - glucosylceramide
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (R 1)
SMILES - C1(OC(C(C(C1O)O)O)OCC(C(C=CCCCCCCCCCCCCC)O)NC(=O)[R])CO
SYNONYMS - D-Glucosyl-N-acylsphingosine
//
UNIQUE-ID - CPD-649
TYPES - Sphingoid-1-phosphates
COMMON-NAME - sphinganine 1-phosphate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 381.491
MONOISOTOPIC-MW - 381.26440990969996
SMILES - C(N)(COP(O)(O)=O)C(O)CCCCCCCCCCCCCCC
SYNONYMS - Dihydrosphingosine 1-phosphate
SYNONYMS - Sphinganine 1-phosphate
SYNONYMS - DHS-1-P
//
UNIQUE-ID - PHTYOSPHINGOSINE-1-P
TYPES - Sphingoid-1-phosphates
COMMON-NAME - phytosphingosine-1-P
//
UNIQUE-ID - OCTAPRENYL-DIPHOSPHATE
TYPES - TRANS-POLYISOPRENYL-PP
COMMON-NAME - octaprenyl diphosphate
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 68)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C04146" NIL |kr| 3345594407 NIL NIL)
MOLECULAR-WEIGHT - 722.92
MONOISOTOPIC-MW - 722.4440275575
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
SYNONYMS - farnesylfarnesylgeranyl-PP
SYNONYMS - octaprenyl pyrophosphate
SYNONYMS - OPP
SYNONYMS - farnesylfarnesylgeraniol
SYNONYMS - all-trans-octaprenyl diphosphate
//
UNIQUE-ID - GERANYLGERANYL-PP
TYPES - TRANS-POLYISOPRENYL-PP
COMMON-NAME - geranylgeranyl diphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 450.448
MONOISOTOPIC-MW - 450.1936265303
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
SYNONYMS - all-trans-geranyl-geranyl-pp
SYNONYMS - geranylgeranyl-PP
SYNONYMS - GGPP
//
UNIQUE-ID - UNDECAPRENYL-DIPHOSPHATE
TYPES - Di-trans-poly-cis-polyprenyl-PP
COMMON-NAME - undecaprenyl diphosphate
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 92)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C03543" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 927.275
MONOISOTOPIC-MW - 926.6318283278999
N+1-NAME - cis,trans-polyisoprenyln+1-PP
SMILES - OP(OP(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(CCC=C(C)C)C)C)(O)=O)(O)=O
SUPERATOMS - |undecaprenyl|
SYNONYMS - undecaprenyl-PP
SYNONYMS - bactoprenyl pyrophosphate
SYNONYMS - undecaprenyl pyrophosphate
SYNONYMS - UPP
SYNONYMS - di-trans,poly-cis-undecaprenyl diphosphate
//
UNIQUE-ID - CPD0-1028
TYPES - Rubbers
TYPES - Di-trans-poly-cis-polyprenyl-PP
COMMON-NAME - 2-cis,6-trans,10-trans-geranylgeranyl diphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 450.448
MONOISOTOPIC-MW - 450.1936265303
SMILES - CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O)C
//
UNIQUE-ID - UNDECAPRENYL-P
TYPES - TRANS-POLYISOPRENYL-P
COMMON-NAME - undecaprenyl phosphate
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 91)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
COMMENT - Click on the "Undecaprenyl" group to see the full structure
DBLINKS - (LIGAND-CPD "C00348" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 847.295
MONOISOTOPIC-MW - 846.6654979195
SMILES - CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(O)(O)=O)C)C)C)C)C)C)C)C)C)C)C
SUPERATOMS - |undecaprenyl|
//
UNIQUE-ID - CPD-2186
TYPES - Phosphatidylglycerols-34-4
COMMON-NAME - 18:3-t16:1-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 71)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 742.969
MONOISOTOPIC-MW - 742.4784850101
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CC=CCCCCCCCCCCCC
SYNONYMS - 1-18:3-2-trans-16:1-phosphatidylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
//
UNIQUE-ID - CPD-2183
TYPES - Phosphatidylglycerols-34-1
COMMON-NAME - 18:1-16:0-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 77)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 749.016
MONOISOTOPIC-MW - 748.5254352027
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SYNONYMS - 1-18:1-2-16:0-phosphatidylglycerol
//
UNIQUE-ID - CPD-8087
TYPES - Phosphatidylglycerols-34-3
COMMON-NAME - 18:3-16:0-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 73)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 744.984
MONOISOTOPIC-MW - 744.4941350743001
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC
SYNONYMS - 1-18:3-2-16:0-phosphatidylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
//
UNIQUE-ID - CPD-2185
TYPES - Phosphatidylglycerols-34-3
COMMON-NAME - 18:2-t16:1-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 73)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 744.984
MONOISOTOPIC-MW - 744.4941350743001
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CC=CCCCCCCCCCCCC
SYNONYMS - 1-18:2-2-trans-16:1-phosphatidylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
//
UNIQUE-ID - CPD-8086
TYPES - Phosphatidylglycerols-34-2
COMMON-NAME - 18:2-16:0-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 75)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 747.
MONOISOTOPIC-MW - 746.5097851385
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC
SYNONYMS - 1-18:2-2-16:0-phosphatidylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
//
UNIQUE-ID - CPD-2184
TYPES - Phosphatidylglycerols-34-2
COMMON-NAME - 18:1-t16:1-PG
CHEMICAL-FORMULA - (C 40)
CHEMICAL-FORMULA - (H 75)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 747.
MONOISOTOPIC-MW - 746.5097851385
SMILES - P(=O)(O)(OCC(CO)O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CC=CCCCCCCCCCCCC
SYNONYMS - 1-18:1-2-trans-16:1-phosphatidylglycerol
SYNONYMS - 1-(9Z-octadecenoyl)-2-(3E-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
//
UNIQUE-ID - CPD-8159
TYPES - Phosphatidylcholines-34-3
COMMON-NAME - 16:0-18:3-PC
ATOM-CHARGES - (46 1)
CHEMICAL-FORMULA - (C 42)
CHEMICAL-FORMULA - (H 79)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313197" NIL |Tom Walk| 3370105795 NIL NIL)
MOLECULAR-WEIGHT - 757.062
MONOISOTOPIC-MW - 756.5543300279
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
SYNONYMS - 1-16:0-2-18:3-phosphatidylcholine
SYNONYMS - 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-8089
TYPES - Phosphatidylcholines-36-4
COMMON-NAME - 18:3-18:1-PC
ATOM-CHARGES - (48 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 81)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 783.1
MONOISOTOPIC-MW - 782.5699800921
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
SYNONYMS - 1-18:3-2-18:1-phosphatidylcholine
//
UNIQUE-ID - CPD-8092
TYPES - Phosphatidylcholines-36-4
COMMON-NAME - 18:1-18:3-PC
ATOM-CHARGES - (13 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 81)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313483" NIL |Tom Walk| 3370106110 NIL NIL)
MOLECULAR-WEIGHT - 783.1
MONOISOTOPIC-MW - 782.5699800921
SMILES - C(COC(=O)CCCCCCCC=CCCCCCCCC)(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(OCC[N+](C)(C)C)(O)=O
SYNONYMS - 1-18:1-2-18:3-phosphatidylcholine
SYNONYMS - 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-2182
TYPES - Phosphatidylcholines-36-4
COMMON-NAME - 18:2-18:2-PC
ATOM-CHARGES - (54 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 81)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313522" NIL |Tom Walk| 3370106342 NIL NIL)
MOLECULAR-WEIGHT - 783.1
MONOISOTOPIC-MW - 782.5699800921
SMILES - P(OCC(OC(CCCCCCCC=CCC=CCCCCC)=O)COC(CCCCCCCC=CCC=CCCCCC)=O)(OCC[N+](C)(C)C)(O)=O
SYNONYMS - 1-18:2-2-18:2-sn-glycerol-3-phosphocholine
SYNONYMS - 1,2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-8093
TYPES - Phosphatidylcholines-36-5
COMMON-NAME - 18:2-18:3-PC
ATOM-CHARGES - (13 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 79)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 781.084
MONOISOTOPIC-MW - 780.5543300279
SMILES - C(COC(=O)CCCCCCCC=CCC=CCCCCC)(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(OCC[N+](C)(C)C)(O)=O
SYNONYMS - 1-18:2-2-18:3-phosphatidylcholine
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-8090
TYPES - Phosphatidylcholines-36-5
COMMON-NAME - 18:3-18:2-PC
ATOM-CHARGES - (48 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 79)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 781.084
MONOISOTOPIC-MW - 780.5543300279
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC
SYNONYMS - 1-18:3-2-18:2-phosphatidylcholine
//
UNIQUE-ID - CPD-8157
TYPES - Phosphatidylcholines-34-1
COMMON-NAME - 16:0-18:1-PC
ATOM-CHARGES - (46 1)
CHEMICAL-FORMULA - (C 42)
CHEMICAL-FORMULA - (H 83)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5282288" NIL |Tom Walk| 3370105665 NIL NIL)
MOLECULAR-WEIGHT - 761.093
MONOISOTOPIC-MW - 760.5856301563
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
SYNONYMS - 1-16:0-2-18:1-phosphatidylcholine
SYNONYMS - 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - 1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE
TYPES - Phosphatidylcholines-36-6
COMMON-NAME - 18:3-18:3-PC
ATOM-CHARGES - (13 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 77)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313540" NIL |Tom Walk| 3370106500 NIL NIL)
MOLECULAR-WEIGHT - 779.068
MONOISOTOPIC-MW - 778.5386799637
SMILES - C(COC(=O)CCCCCCCC=CCC=CCC=CCC)(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(OCC[N+](C)(C)C)(O)=O
SYNONYMS - 1-18:3-2-18:3-phosphatidylcholine
SYNONYMS - 1-18:3-2-18:3-sn-glycerol-3-phosphocholine
SYNONYMS - 1,2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-2181
TYPES - Phosphatidylcholines-36-2
COMMON-NAME - 18:1-18:1-PC
ATOM-CHARGES - (54 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 85)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313476" NIL |Tom Walk| 3370106019 NIL NIL)
MOLECULAR-WEIGHT - 787.131
MONOISOTOPIC-MW - 786.6012802205
SMILES - P(OCC(OC(CCCCCCCC=CCCCCCCCC)=O)COC(CCCCCCCC=CCCCCCCCC)=O)(OCC[N+](C)(C)C)(O)=O
SYNONYMS - 1-18:1-2-18:1-sn-glycerol-3-phosphocholine
SYNONYMS - 1,2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-8091
TYPES - Phosphatidylcholines-36-3
COMMON-NAME - 18:1-18:2-PC
ATOM-CHARGES - (48 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 83)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313480" NIL |Tom Walk| 3370106071 NIL NIL)
MOLECULAR-WEIGHT - 785.115
MONOISOTOPIC-MW - 784.5856301563
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
SYNONYMS - 1-18:1-2-18:2-phosphatidylcholine
SYNONYMS - 1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-8088
TYPES - Phosphatidylcholines-36-3
COMMON-NAME - 18:2-18:1-PC
ATOM-CHARGES - (48 1)
CHEMICAL-FORMULA - (C 44)
CHEMICAL-FORMULA - (H 83)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 785.115
MONOISOTOPIC-MW - 784.5856301563
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
SYNONYMS - 1-18:2-2-18:1-phosphatidylcholine
//
UNIQUE-ID - CPD-8158
TYPES - Phosphatidylcholines-34-2
COMMON-NAME - 16:0-18:2-PC
ATOM-CHARGES - (46 1)
CHEMICAL-FORMULA - (C 42)
CHEMICAL-FORMULA - (H 81)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "5313191" NIL |Tom Walk| 3370105742 NIL NIL)
MOLECULAR-WEIGHT - 759.078
MONOISOTOPIC-MW - 758.5699800921
SMILES - P(=O)(O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
SYNONYMS - 1-16:0-2-18:2-phosphatidylcholine
SYNONYMS - 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
//
UNIQUE-ID - CPD-504
TYPES - Monoacylglycerols
COMMON-NAME - 1-monoacylglycerol
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (R 1)
SMILES - OC(CO)COC([R])=O
SYNONYMS - monoglyceride
SYNONYMS - 1-acylglycerol
//
UNIQUE-ID - CPD-409
TYPES - Monoacylglycerols
COMMON-NAME - 2-monoacylglycerol
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (R 1)
SMILES - O(C(CO)CO)C([R])=O
SYNONYMS - 2-glyceride
SYNONYMS - 2-acylglycerol
//
UNIQUE-ID - SULFOQUINOVOSYLDIACYLGLYCEROL
TYPES - GLYCOSYLGLYCERIDES
COMMON-NAME - sulfoquinovosyldiacylglycerol
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (R1 1)
CHEMICAL-FORMULA - (R2 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "448048" NIL |caspi| 3367847312 NIL NIL)
SMILES - C(=O)([R1])OCC(COC1(OC(C(C(O)C1O)O)CS(O)(=O)=O))OC(=O)[R2]
SYNONYMS - SQDG
//
UNIQUE-ID - CPD-8163
TYPES - Digalactosyldiacylglycerols-34-2
COMMON-NAME - 16:0-18:2-DGDG
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 88)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 917.225
MONOISOTOPIC-MW - 916.6123221563
SMILES - C(C(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-16:0-2-18:2-digalactosyldiacylglycerol
SYNONYMS - 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1>6)-O-beta-D-galactosyl]-sn-glycerol
//
UNIQUE-ID - CPD-8161
TYPES - Digalactosyldiacylglycerols-34-2
COMMON-NAME - 18:2-16:0-DGDG
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 88)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 917.225
MONOISOTOPIC-MW - 916.6123221563
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:2-2-16:0-digalactosyldiacylglycerol
//
UNIQUE-ID - CPD-8081
TYPES - Digalactosyldiacylglycerols-36-6
COMMON-NAME - 18:3-18:3-DGDG
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 84)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 937.216
MONOISOTOPIC-MW - 936.5810220279
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:3-2-18:3-digalactosyldiacylglycerol
SYNONYMS - 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1>6)-O-beta-D-galactosyl]-sn-glycerol
//
UNIQUE-ID - CPD-8083
TYPES - Digalactosyldiacylglycerols-36-5
COMMON-NAME - 18:2-18:3-DGDG
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 86)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 939.231
MONOISOTOPIC-MW - 938.5966720921
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:2-2-18:3-digalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1>6)-O-beta-D-galactosyl]-sn-glycerol
//
UNIQUE-ID - CPD-8084
TYPES - Digalactosyldiacylglycerols-36-5
COMMON-NAME - 18:3-18:2-DGDG
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 86)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 939.231
MONOISOTOPIC-MW - 938.5966720921
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:3-2-18:2-digalactosyldiacylglycerol
//
UNIQUE-ID - CPD-8160
TYPES - Digalactosyldiacylglycerols-34-1
COMMON-NAME - 18:1-16:0-DGDG
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 90)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 919.241
MONOISOTOPIC-MW - 918.6279722205
SMILES - C(C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:1-2-16:0-digalactosyldiacylglycerol
//
UNIQUE-ID - CPD-8082
TYPES - Digalactosyldiacylglycerols-36-4
COMMON-NAME - 18:2-18:2-DGDG
CHEMICAL-FORMULA - (C 51)
CHEMICAL-FORMULA - (H 88)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 941.247
MONOISOTOPIC-MW - 940.6123221563
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:2-2-18:2-digalactosyldiacylglycerol
SYNONYMS - 1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1>6)-O-beta-D-galactosyl]-sn-glycerol
//
UNIQUE-ID - CPD-8162
TYPES - Digalactosyldiacylglycerols-34-3
COMMON-NAME - 18:3-16:0-DGDG
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 86)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 915.209
MONOISOTOPIC-MW - 914.5966720921
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-18:3-2-16:0-digalactosyldiacylglycerol
//
UNIQUE-ID - CPD-8164
TYPES - Digalactosyldiacylglycerols-34-3
COMMON-NAME - 16:0-18:3-DGDG
CHEMICAL-FORMULA - (C 49)
CHEMICAL-FORMULA - (H 86)
CHEMICAL-FORMULA - (O 15)
MOLECULAR-WEIGHT - 915.209
MONOISOTOPIC-MW - 914.5966720921
SMILES - C(C(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2)
SYNONYMS - 1-16:0-2-18:3-digalactosyldiacylglycerol
SYNONYMS - 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1>6)-O-beta-D-galactosyl]-sn-glycerol
//
UNIQUE-ID - CPD-8167
TYPES - Monogalactosyldiacylglycerols-36-5
COMMON-NAME - 18:3-18:2-MGDG
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 793.089
MONOISOTOPIC-MW - 792.5387632827001
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC1(OC(C(C(C1O)O)OO)CO)
SYNONYMS - 1-18:3-2-18:2-monogalactosyldiacylglycerol
//
UNIQUE-ID - CPD-8166
TYPES - Monogalactosyldiacylglycerols-36-5
COMMON-NAME - 18:2-18:3-MGDG
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 793.089
MONOISOTOPIC-MW - 792.5387632827001
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)OC1(OC(C(C(C1O)O)OO)CO)
SYNONYMS - 1-18:2-2-18:3-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-2188
TYPES - Monogalactosyldiacylglycerols-34-2
COMMON-NAME - 18:1-16:1-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 78)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 755.083
MONOISOTOPIC-MW - 754.5594987247999
SMILES - C1(C(C(OC(C1O)OCC(COC(CCCCCCCC=CCCCCCCCC)=O)OC(CCCCCC=CCCCCCCCC)=O)CO)O)O
SYNONYMS - 1-18:1-2-16:1-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol,
//
UNIQUE-ID - CPD-8073
TYPES - Monogalactosyldiacylglycerols-34-2
COMMON-NAME - 18:2-16:0-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 78)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 755.083
MONOISOTOPIC-MW - 754.5594987247999
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:2-2-16:0-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-2189
TYPES - Monogalactosyldiacylglycerols-34-4
COMMON-NAME - 18:2-16:2-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 751.052
MONOISOTOPIC-MW - 750.5281985964
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCC=CCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:2-2-16:2-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8079
TYPES - Monogalactosyldiacylglycerols-34-4
COMMON-NAME - 18:1-16:3-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 751.052
MONOISOTOPIC-MW - 750.5281985964
SMILES - C(C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:1-2-16:3-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8076
TYPES - Monogalactosyldiacylglycerols-34-4
COMMON-NAME - 18:3-16:1-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 751.052
MONOISOTOPIC-MW - 750.5281985964
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCC=CCCCCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:3-2-16:1-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8165
TYPES - Monogalactosyldiacylglycerols-36-4
COMMON-NAME - 18:2-18:2-MGDG
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 78)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 795.105
MONOISOTOPIC-MW - 794.5544133469
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC1(OC(C(C(C1O)O)OO)CO)
SYNONYMS - 1-18:2-2-18:2-monogalactosyldiacylglycerol
SYNONYMS - 1,2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-2190
TYPES - Monogalactosyldiacylglycerols-34-6
COMMON-NAME - 18:3-16:3-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 70)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 747.02
MONOISOTOPIC-MW - 746.4968984679999
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCC=CCC=CCC=CCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:3-2-16:3-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8080
TYPES - Monogalactosyldiacylglycerols-34-5
COMMON-NAME - 18:2-16:3-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 749.036
MONOISOTOPIC-MW - 748.5125485322
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:2-2-16:3-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8078
TYPES - Monogalactosyldiacylglycerols-34-5
COMMON-NAME - 18:3-16:2-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 749.036
MONOISOTOPIC-MW - 748.5125485322
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCC=CCC=CCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:3-2-16:2-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8075
TYPES - Monogalactosyldiacylglycerols-34-3
COMMON-NAME - 18:2-16:1-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 753.067
MONOISOTOPIC-MW - 752.5438486606
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCCCCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:2-2-16:1-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z-octadecadienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8074
TYPES - Monogalactosyldiacylglycerols-34-3
COMMON-NAME - 18:3-16:0-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 753.067
MONOISOTOPIC-MW - 752.5438486606
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:3-2-16:0-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8077
TYPES - Monogalactosyldiacylglycerols-34-3
COMMON-NAME - 18:1-16:2-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 76)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 753.067
MONOISOTOPIC-MW - 752.5438486606
SMILES - C(C(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCCCCC)OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - 1-18:1-2-16:2-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-8168
TYPES - Monogalactosyldiacylglycerols-36-6
COMMON-NAME - 18:3-18:3-MGDG
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (PUBCHEM "5771744" NIL |Tom Walk| 3370127649 NIL NIL)
MOLECULAR-WEIGHT - 791.073
MONOISOTOPIC-MW - 790.5231132185
SMILES - C(C(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)OC1(OC(C(C(C1O)O)OO)CO)
SYNONYMS - 1-18:3-2-18:3-monogalactosyldiacylglycerol
SYNONYMS - 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-2187
TYPES - Monogalactosyldiacylglycerols-34-1
COMMON-NAME - 18:1-16:0-MGDG
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 80)
CHEMICAL-FORMULA - (O 10)
MOLECULAR-WEIGHT - 757.099
MONOISOTOPIC-MW - 756.575148789
SMILES - C1(C(C(OC(C1O)OCC(COC(CCCCCCCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)CO)O)O
SYNONYMS - 1-18:1-2-16:0-monogalactosyldiacylglycerol
SYNONYMS - 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol
//
UNIQUE-ID - CPD-7016
TYPES - Organometallics
COMMON-NAME - 7-hydroxy-chlorophyll a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 72)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 909.502
MONOISOTOPIC-MW - 908.5302279646
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)CO))c(c8C)C=C)))C9C))))=O)=C(CCCC(CCCC(CCCC(C)C)C)C)C
SYNONYMS - 7-OH-chlorophyll a
//
UNIQUE-ID - CPD-689
TYPES - Organometallics
COMMON-NAME - cob(II)yrinic acid a,c-diamide
ATOM-CHARGES - (24 2)
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 61)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (COBALT 1)
MOLECULAR-WEIGHT - 936.94
MONOISOTOPIC-MW - 936.3679466545
SMILES - C5(C)(=C1(C(C(CCC(=O)O)C2(=N1[Co++]48(N3(C(=C2)C(C)(C)C(CCC(=O)O)C=3C(=C7(C(C(C(C6(N4=C5C(CCC(O)=O)C(CC(=O)N)(C)6)C)(N78)[H])CC(=O)O)(C)CCC(=O)O))C))))(CC(=O)N)C))
//
UNIQUE-ID - CPD-691
TYPES - Organometallics
COMMON-NAME - adenosyl-cobyrate
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 77)
CHEMICAL-FORMULA - (N 15)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (COBALT 1)
MOLECULAR-WEIGHT - 1183.237
MONOISOTOPIC-MW - 1182.5258985928
SMILES - C5(C)(=C1(C(C(CCC(=O)N)C2(=N1[Co+]48(N3(C(=C2)C(C)(C)C(CCC(=O)N)C=3C(=C7(C(C(C(C6(N4=C5C(CCC(N)=O)C(CC(=O)N)(C)6)C)(N78)[H])CC(=O)N)(C)CCC(=O)O))C))CC9(OC(C(O)C(O)9)n%11(cnc%10(c(N)ncnc%10%11)))))(CC(=O)N)C))
SYNONYMS - adenosyl-cobyric acid
//
UNIQUE-ID - 131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M
TYPES - Organometallics
COMMON-NAME - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 612.967
MONOISOTOPIC-MW - 612.2223120584999
SMILES - c16(n8(c(c(c1C)C(CC(OC)=O)=O)=CC2(C(=C(C7(N=2[Mg]5(n3(c(c(c(c3C=C4(C(=C(C(=N45)C=6)C=C)C))C=C)C)C=7))8))C)CCC(=O)O)))
//
UNIQUE-ID - CPD-690
TYPES - Organometallics
COMMON-NAME - adenosyl-cobyrinic acid a,c-diamide
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 73)
CHEMICAL-FORMULA - (N 11)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (COBALT 1)
MOLECULAR-WEIGHT - 1187.176
MONOISOTOPIC-MW - 1186.4619609320002
SMILES - C5(C)(=C1(C(C(CCC(=O)O)C2(=N1[Co+]48(N3(C(=C2)C(C)(C)C(CCC(=O)O)C=3C(=C7(C(C(C(C6(N4=C5C(CCC(O)=O)C(CC(=O)N)(C)6)C)(N78)[H])CC(=O)O)(C)CCC(=O)O))C))CC9(OC(C(O)C(O)9)n%11(cnc%10(c(N)ncnc%10%11)))))(CC(=O)N)C))
//
UNIQUE-ID - CPD-7006
TYPES - Organometallics
COMMON-NAME - tetrahydrogeranylgeranyl-chlorophyll a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 70)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 891.487
MONOISOTOPIC-MW - 890.5196632783
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)C))c(c8C)C=C)))C9C))))=O)=C(CCCC(CCCC(CCC=C(C)C)C)C)C
SYNONYMS - tetrahydroGG-chlorophyll a
SYNONYMS - tetrahydroGG-chl a
SYNONYMS - tetrahydrogeranylgeranyl-chl a
//
UNIQUE-ID - CPD-7005
TYPES - Organometallics
COMMON-NAME - geranylgeranyl-chlorophyll a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 66)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 887.455
MONOISOTOPIC-MW - 886.4883631499001
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)C))c(c8C)C=C)))C9C))))=O)=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C
SYNONYMS - geranylgeranyl-chl a
SYNONYMS - GG-chl a
SYNONYMS - GG-chlorophyll a
//
UNIQUE-ID - CPD-7004
TYPES - Organometallics
COMMON-NAME - dihydrogeranylgeranyl-chlorophyll a
CHEMICAL-FORMULA - (C 55)
CHEMICAL-FORMULA - (H 68)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 889.471
MONOISOTOPIC-MW - 888.5040132141
SMILES - C(COC(CCC9(C5(=N3(C(=Cc8(n2(c(C=C1(C(=C(C4(=N1[Mg]23n6(c(=C4)c(c7(C(C(C5=c67)C(OC)=O)=O))C)))CC)C))c(c8C)C=C)))C9C))))=O)=C(CCCC(CCC=C(CCC=C(C)C)C)C)C
SYNONYMS - dihydrogeranylgeranyl-chl a
SYNONYMS - dihydroGG-chl a
SYNONYMS - dihydroGG-chlorophyll a
//
UNIQUE-ID - CPD-7015
TYPES - Organometallics
COMMON-NAME - 7-hydroxy-chlorophyllide a
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 630.982
MONOISOTOPIC-MW - 630.2328767448
SMILES - C12(C(=C(C5(=N1[Mg]89(n3(c(C=2)c(c(c3C=C4(N(=C(C(C4C)CCC(O)=O)C6(=c7(n(c(=C5)c(c(C(C6C(OC)=O)=O)7)C)8)))9))C)C=C))))CC)CO)
SYNONYMS - 7-OH-chlorophyllide a
//
UNIQUE-ID - 13-HYDROXY-MAGNESIUM-PROTOPORP
TYPES - Organometallics
COMMON-NAME - 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 614.982
MONOISOTOPIC-MW - 614.2379621227001
SMILES - c16(n8(c(c(c1C)C(CC(OC)=O)O)=CC2(C(=C(C7(N=2[Mg]5(n3(c(c(c(c3C=C4(C(=C(C(=N45)C=6)C=C)C))C=C)C)C=7))8))C)CCC(=O)O)))
SYNONYMS - 131-hydroxy-Mg-protoporphyrin IX 13-monomethyl ester
//
UNIQUE-ID - ADENOSYLCOBINAMIDE-P
TYPES - Organometallics
COMMON-NAME - adenosylcobinamide-P
ATOM-CHARGES - (72 -1)
ATOM-CHARGES - (71 -1)
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 58)
CHEMICAL-FORMULA - (H 83)
CHEMICAL-FORMULA - (N 16)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (COBALT 1)
DBLINKS - (LIGAND-CPD "C06509" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 1318.296
MONOISOTOPIC-MW - 1319.5500782311
SMILES - C5(C)(=C1(C(C(CCC(=O)N)C2(=N1[Co+]48(N3(C(=C2)C(C)(C)C(CCC(=O)N)C=3C(=C7(C(C(C(C6(N4=C5C(CCC(N)=O)C(CC(=O)N)(C)6)C)(N78)[H])CC(=O)N)(C)CCC(=O)NCC([H])(OP([O-])([O-])=O)C))C))CC9(OC(C(O)C(O)9)n%11(cnc%10(c(N)ncnc%10%11)))))(CC(=O)N)C))
SYNONYMS - adenosyl-cobinamide phosphate
//
UNIQUE-ID - CPD-7014
TYPES - Organometallics
COMMON-NAME - chlorophyllide b
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (MG 1)
MOLECULAR-WEIGHT - 628.966
MONOISOTOPIC-MW - 628.2172266806001
SMILES - C12(C(=C(C5(=N1[Mg]89(n3(c(C=2)c(c(c3C=C4(N(=C(C(C4C)CCC(O)=O)C6(=c7(n(c(=C5)c(c(C(C6C(OC)=O)=O)7)C)8)))9))C)C=C))))CC)C=O)
//
UNIQUE-ID - CPD-694
TYPES - Organometallics
COMMON-NAME - cob(I)yrinic acid a,c-diamide
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 45)
CHEMICAL-FORMULA - (H 61)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (COBALT 1)
MOLECULAR-WEIGHT - 936.94
MONOISOTOPIC-MW - 936.3679466545
SMILES - C5(C)(=C1(C(C(CCC(=O)O)C2(=N1[Co+]48(N3(C(=C2)C(C)(C)C(CCC(=O)O)C=3C(=C7(C(C(C(C6(N4=C5C(CCC(O)=O)C(CC(=O)N)(C)6)C)(N78)[H])CC(=O)O)(C)CCC(=O)O))C))))(CC(=O)N)C))
//
UNIQUE-ID - CPD-394
TYPES - Aliphatic-Amines
COMMON-NAME - N-methylputrescine
ATOM-CHARGES - (6 1)
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (PUBCHEM "21668242" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C02723" NIL |kr| 3410284649 NIL NIL)
INCHI - InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2
MOLECULAR-WEIGHT - 104.195
MONOISOTOPIC-MW - 102.1156984598
SMILES - [N+](CCCC[N+])C
//
UNIQUE-ID - AGMATHINE
TYPES - Aliphatic-Amines
COMMON-NAME - agmatine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 4)
DBLINKS - (LIGAND-CPD "C00179" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "306-60-5")
MOLECULAR-WEIGHT - 130.192
MONOISOTOPIC-MW - 130.1218464702
SMILES - N(C(=N)N)CCCCN
SYSTEMATIC-NAME - guanidine, (4-aminobutyl)-
//
UNIQUE-ID - 4-AMINO-BUTYRALDEHYDE
TYPES - Aliphatic-Omega-Amino-Aldehydes
COMMON-NAME - 4-aminobutanal
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00555" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "4390-05-0")
MOLECULAR-WEIGHT - 87.121
MONOISOTOPIC-MW - 87.0684139162
SMILES - C(CCCN)=O
SYNONYMS - 4-amino-butyraldehyde
SYNONYMS - γ-aminobutyraldehyde
SYNONYMS - 4-aminobutyraldehyde
//
UNIQUE-ID - CPD-6121
TYPES - Aliphatic-Diamines
COMMON-NAME - 1-(3-aminopropyl)-4-aminobutanal
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 144.216
MONOISOTOPIC-MW - 144.1262631461
SMILES - C(N)CCNCCCC=O
//
UNIQUE-ID - N1-ACETYLSPERMINE
TYPES - Aliphatic-N-Acetyl-Diamines
COMMON-NAME - N1-acetylspermine
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "77928-70-2")
MOLECULAR-WEIGHT - 244.379
MONOISOTOPIC-MW - 244.2263115417
SMILES - N(CCCCNCCCNC(=O)C)CCCN
//
UNIQUE-ID - CPD-568
TYPES - Aliphatic-N-Acetyl-Diamines
COMMON-NAME - N1-acetylspermidine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00612" NIL |keseler| 3341780758 NIL NIL)
DBLINKS - (CAS "34450-16-3")
MOLECULAR-WEIGHT - 187.284
MONOISOTOPIC-MW - 187.1684623118
SMILES - CC(=O)NCCCNCCCCN
//
UNIQUE-ID - CPD-569
TYPES - Aliphatic-N-Acetyl-Diamines
COMMON-NAME - N-acetylputrescine
ATOM-CHARGES - (9 1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (PUBCHEM "25243990" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C02714" NIL |kr| 3410284649 NIL NIL)
DBLINKS - (CAS "18233-70-0")
INCHI - InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1
MOLECULAR-WEIGHT - 131.197
MONOISOTOPIC-MW - 130.1106130819
SMILES - C(C)(NCCCC[N+])=O
SYNONYMS - monoacetylputrescine
//
UNIQUE-ID - SPERMIDINE
TYPES - Aliphatic-Alpha-Omega-Diamines
COMMON-NAME - spermidine
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 3)
DBLINKS - (LIGAND-CPD "C00315" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "124-20-9")
MOLECULAR-WEIGHT - 145.247
MONOISOTOPIC-MW - 145.1578976255
SMILES - C(CCCNCCCN)N
//
UNIQUE-ID - SPERMINE
TYPES - Aliphatic-Alpha-Omega-Diamines
COMMON-NAME - spermine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 4)
COMMENT - The history of |FRAME: SPERMINE| biochemistry goes back
/more than 300 years. When Antoni van Leeuwenhoek looked at
/human semen through the lenses of his microscope in 1678, he noted the formation of
/crystals in aging sperm. More than 200 years later, the basic component of these phosphate crystals
/was named spermine, after the source |CITS: [11537482]|.
DBLINKS - (CAS "71-44-3")
MOLECULAR-WEIGHT - 202.342
MONOISOTOPIC-MW - 202.2157468554
SMILES - C(NCCCCNCCCN)CCN
SYNONYMS - gerontine
SYNONYMS - musculamine
SYNONYMS - neuridine
SYNONYMS - diaminopropyl-tetramethylenediamine
SYSTEMATIC-NAME - N,N'-Bis(3-aminopropyl)-1,4-butane-diamine
//
UNIQUE-ID - CADAVERINE
TYPES - Aliphatic-Alpha-Omega-Diamines
COMMON-NAME - cadaverine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (PUBCHEM "273" NIL |keseler| 3342473293 NIL NIL)
DBLINKS - (LIGAND-CPD "C01672" NIL |keseler| 3342473293 NIL NIL)
DBLINKS - (CAS "462-94-2")
MOLECULAR-WEIGHT - 102.179
MONOISOTOPIC-MW - 102.1156984598
SMILES - NCCCCCN
SYNONYMS - 1,5-Diaminopentane
SYNONYMS - 1,5-pentanediamine
SYNONYMS - pentamethylenediamine
SYNONYMS - BioDex 1-
SYNONYMS - cadaverine
//
UNIQUE-ID - PUTRESCINE
TYPES - Aliphatic-Alpha-Omega-Diamines
COMMON-NAME - putrescine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
DBLINKS - (LIGAND-CPD "C00134" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "110-60-1")
MOLECULAR-WEIGHT - 88.152
MONOISOTOPIC-MW - 88.1000483956
SMILES - NCCCCN
SYNONYMS - 1,4-diaminobutane
SYNONYMS - 1,4-butanediamine
SYNONYMS - tetramethylenediamine
SYNONYMS - putrescine
SYSTEMATIC-NAME - 1,4-butanediamine
//
UNIQUE-ID - PHENYLETHYLAMINE
TYPES - Aryl-Amines
COMMON-NAME - phenylethylamine
ATOM-CHARGES - (2 1)
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (PUBCHEM "448751" NIL |taltman| 3451921010 NIL NIL)
DBLINKS - (LIGAND-CPD "C05332" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "64-04-0")
INCHI - InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
MOLECULAR-WEIGHT - 122.189
MONOISOTOPIC-MW - 121.0891493583
SMILES - C1(C=CC(CC[N+])=CC=1)
SYNONYMS - Phenethylamine
SYNONYMS - β-phenylethylamine
SYNONYMS - 2-phenylethylamine
//
UNIQUE-ID - CPD-10250
TYPES - Polyamines
COMMON-NAME - a diamine
//
UNIQUE-ID - XANTHOSINE
TYPES - Nucleosides
COMMON-NAME - xanthosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C01762" NIL |kaipa| 3311532631 NIL NIL)
DBLINKS - (CAS "146-80-5")
MOLECULAR-WEIGHT - 284.228
MONOISOTOPIC-MW - 284.07568413859997
SMILES - OCC3([H])(OC(n2(c1(c(c(n([H])c(=O)n1[H])=O)nc2)))(C([H])(O)C([H])(O)3)[H])
SYNONYMS - 9 β-D-ribofuranosylxanthine
//
UNIQUE-ID - DEOXYCYTIDINE
TYPES - Deoxy-Ribonucleosides
TYPES - Pyrimidine-Related
COMMON-NAME - deoxycytidine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00881" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "951-77-9")
MOLECULAR-WEIGHT - 227.219
MONOISOTOPIC-MW - 227.09060592129998
SMILES - Nc1(ccn(c(=O)n1)C2(CC(O)C(CO)O2))
SYNONYMS - d-cytidine
SYNONYMS - 2'-deoxycytidine
//
UNIQUE-ID - THYMIDINE
TYPES - Deoxy-Ribonucleosides
TYPES - Pyrimidine-Related
COMMON-NAME - thymidine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00214" NIL |kaipa| 3311532642 NIL NIL)
DBLINKS - (CAS "50-89-5")
MOLECULAR-WEIGHT - 242.231
MONOISOTOPIC-MW - 242.0902715703
SMILES - C1(CC(OC1CO)n2(c(n([H])c(=O)c(c2)C)=O))O
SYNONYMS - deoxythymidine
//
UNIQUE-ID - DEOXYADENOSINE
TYPES - Deoxy-Ribonucleosides
TYPES - Purine-Related
COMMON-NAME - deoxyadenosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00559" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "958-09-8" NIL |keseler| 3341250429 NIL NIL)
MOLECULAR-WEIGHT - 251.244
MONOISOTOPIC-MW - 251.1018393096
SMILES - OC3(C(C(n1(c2(ncnc(c(nc1)2)N)))(OC([H])3CO)[H])([H])[H])[H]
SYNONYMS - 2'-deoxyadenosine
//
UNIQUE-ID - DEOXYURIDINE
TYPES - Deoxy-Ribonucleosides
TYPES - Pyrimidine-Related
COMMON-NAME - deoxyuridine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00526" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "951-78-0")
MOLECULAR-WEIGHT - 228.204
MONOISOTOPIC-MW - 228.07462150610002
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(CC(O)C(CO)O2))
SYNONYMS - 2'-deoxyuridine
//
UNIQUE-ID - DEOXYINOSINE
TYPES - Deoxy-Ribonucleosides
TYPES - Purine-Related
COMMON-NAME - deoxyinosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "890-38-0" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C05512" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 252.229
MONOISOTOPIC-MW - 252.08585489439997
SMILES - O1(C([H])(C([H])([H])C([H])(C(CO)1[H])O)n2(cnc3(c2ncn(c(=O)3)[H])))
SYNONYMS - 2-deoxyinosine
//
UNIQUE-ID - ADENOSINE5TRIPHOSPHO5ADENOSINE
TYPES - Diadenosine-polyphosphates
COMMON-NAME - 5',5'-diadenosine triphosphate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 10)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (PUBCHEM "165381" NIL |keseler| 3375621265 NIL NIL)
DBLINKS - (LIGAND-CPD "C06197" NIL |sreddy| 3298323030 NIL NIL)
MOLECULAR-WEIGHT - 756.412
MONOISOTOPIC-MW - 756.0819344023
SMILES - Nc6(ncnc1(c(N=CN1C5(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(C(O)C(O)2)n4(cnc3(c(N)ncnc34))))C(O)C(O)5))6))
SYNONYMS - P1,P3-bis(5'-adenosyl)triphosphate
SYNONYMS - 5'Ap3A
SYNONYMS - adenosine 5'-(tetrahydrogen triphosphate), P''-5'-ester with adenosine
SYNONYMS - Ap3A
SYNONYMS - adenosine(5')triphospho(5')adenosine
//
UNIQUE-ID - URIDINE
TYPES - Pyrimidine-Ribonucleosides
TYPES - Ribonucleosides
COMMON-NAME - uridine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00299" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "58-96-8")
MOLECULAR-WEIGHT - 244.204
MONOISOTOPIC-MW - 244.0695361282
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(OC(CO)C(O)C(O)2))
//
UNIQUE-ID - CYTIDINE
TYPES - Pyrimidine-Ribonucleosides
TYPES - Ribonucleosides
COMMON-NAME - cytidine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00475" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "65-46-3")
MOLECULAR-WEIGHT - 243.219
MONOISOTOPIC-MW - 243.08552054339998
SMILES - [H]C1(OC(C(C(O)([H])1)([H])O)(CO)[H])(n2(ccc(N)nc2=O))
//
UNIQUE-ID - ADENOSINE
TYPES - Purine-Ribonucleosides
TYPES - Ribonucleosides
COMMON-NAME - adenosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00212" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "58-61-7")
MOLECULAR-WEIGHT - 267.244
MONOISOTOPIC-MW - 267.0967539317
SMILES - C3(O)(C(O)C(n1(cnc2(c1ncnc(N)2)))OC(CO)3)
SYNONYMS - adenine-D-ribose
//
UNIQUE-ID - INOSINE
TYPES - Purine-Ribonucleosides
TYPES - Ribonucleosides
COMMON-NAME - inosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00294" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "58-63-9")
MOLECULAR-WEIGHT - 268.229
MONOISOTOPIC-MW - 268.08076951649997
SMILES - [H]n3(cnc1(c(ncn1C2(OC(CO)C(O)C(O)2))c(=O)3))
SYNONYMS - hypoxanthine-ribose
SYNONYMS - iso-prinosine
SYNONYMS - riboxine
//
UNIQUE-ID - GUANOSINE
TYPES - Purine-Ribonucleosides
TYPES - Ribonucleosides
COMMON-NAME - guanosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00387" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "118-00-3")
MOLECULAR-WEIGHT - 283.243
MONOISOTOPIC-MW - 283.0916685538
SMILES - C(C3([H])(C(O)(C(O)(C([H])(n2(c1(c(c(=O)n(c(N)n1)[H])nc2)))O3)[H])[H]))O
SYNONYMS - nucleoside Q
//
UNIQUE-ID - CH33ADO
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - 5'-deoxyadenosine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C05198" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 251.244
MONOISOTOPIC-MW - 251.1018393096
SMILES - [H]C3(O)(C(C)OC([H])(n2(cnc1(c(N)ncnc12)))C([H])(O)3)
SYNONYMS - 5'-deoxyadenosine
SYNONYMS - CH3Ado
//
UNIQUE-ID - PHOSPHORIBOSYL-ATP
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - phosphoribosyl-ATP
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 4)
DBLINKS - (LIGAND-CPD "C02739" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 719.279
MONOISOTOPIC-MW - 719.0043343105
SMILES - O=P(OP(=O)(O)OP(=O)(O)O)(OCC4(C(C(C(n3(c1(c(c(n(cn1)C2(OC(C(C2O)O)COP(O)(O)=O))=N)nc3)))O4)O)O))O
SYNONYMS - 1-(5-Phosphoribosyl)-ATP
SYNONYMS - N1-(5-phospho-D-ribosyl)-ATP
SYNONYMS - 5-phosphoribosyl-ATP
SYNONYMS - 1-(5-phospho-D-ribosyl)-ATP
//
UNIQUE-ID - PHOSPHORIBOSYL-AMP
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - phosphoribosyl-AMP
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C02741" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 559.319
MONOISOTOPIC-MW - 559.0716734936999
SMILES - O=P(O)(OCC4(C(C(C(n3(c1(c(c(n(cn1)C2(OC(C(C2O)O)COP(O)(O)=O))=N)nc3)))O4)O)O))O
SYNONYMS - 1-(5-Phosphoribosyl)-AMP
SYNONYMS - N1-(5-phospho-D-ribosyl)-AMP
SYNONYMS - 5-phosphoribosyl-AMP
SYNONYMS - N-(5-phospho-D-ribosyl)-AMP
SYNONYMS - N-(5'-phospho-D-ribosyl)-AMP
//
UNIQUE-ID - GDP-TP
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - guanosine 3'-diphosphate 5'-triphosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 5)
DBLINKS - (LIGAND-CPD "C04494" NIL |kr| 3346617698 NIL NIL)
MOLECULAR-WEIGHT - 683.142
MONOISOTOPIC-MW - 682.9233205958001
SMILES - [H]n3(c(N)nc1(c(ncn1C2(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(O)2))c(=O)3))
SYNONYMS - guanosine pentaphosphate
SYNONYMS - pppGpp
SYNONYMS - guanosine 5'-triphosphate,3'-diphosphate
//
UNIQUE-ID - DI-H-URACIL
TYPES - Pyrimidine-Related
TYPES - Base-Derivatives
COMMON-NAME - dihydrouracil
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "504-07-4")
MOLECULAR-WEIGHT - 114.104
MONOISOTOPIC-MW - 114.0429274472
SMILES - C1(CC(=O)NC(N1)=O)
SYNONYMS - 5,6-dihydrouracil
SYNONYMS - DI-H-uracil
SYNONYMS - 4,5-dihydrouracil
//
UNIQUE-ID - CMP-N-ACETYL-NEURAMINATE
TYPES - Pyrimidine-Related
TYPES - Base-Derivatives
COMMON-NAME - CMP-N-acetylneuraminate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "3063-71-6")
MOLECULAR-WEIGHT - 614.456
MONOISOTOPIC-MW - 614.1472674795
SMILES - Nc3(nc(n(C1(C(C(C(O1)COP(OC2(CC(C(C(O2)C(O)C(CO)O)NC(=O)C)O)C(O)=O)(O)=O)O)O))cc3)=O)
SYNONYMS - cytidine monophosphate N-acetylneuraminate
SYNONYMS - cytidine monophosphate N-acetylneuraminic acid
//
UNIQUE-ID - CMP-KDO
TYPES - Purine-Ribonucleosides
TYPES - Base-Derivatives
COMMON-NAME - CMP-3-deoxy-D-manno-octulosonate
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 543.377
MONOISOTOPIC-MW - 543.1101536917
SMILES - C(C(=O)CC(C(C(C(O)COP(OCC1(OC(C(C1O)O)n2(c(nc(cc2)N)=O)))(=O)O)O)O)O)(O)=O
SYNONYMS - CMP-2-dehydro-3-deoxy-D-octonate
SYNONYMS - CMP-KDO
//
UNIQUE-ID - ADENYLOSUCC
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - adenylo-succinate
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03794" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "19240-42-7")
MOLECULAR-WEIGHT - 463.297
MONOISOTOPIC-MW - 463.0740429569
SMILES - [H]C(CC(=O)O)(Nc3(ncnc1(c(ncn1C2(OC(COP(=O)(O)O)C(O)C(O)2))3)))C(=O)O
SYNONYMS - N6-(1,2-dicarboxyethyl)-AMP
SYNONYMS - adenylo-succ
//
UNIQUE-ID - CDP-ETHANOLAMINE
TYPES - Pyrimidine-Related
TYPES - Base-Derivatives
COMMON-NAME - CDP-ethanolamine
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00570" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "3036-18-8")
MOLECULAR-WEIGHT - 446.247
MONOISOTOPIC-MW - 446.06038052590003
SMILES - Nc2(nc(n(C1(C(C(C(O1)COP(OP(OCCN)(O)=O)(O)=O)O)O))cc2)=O)
SYNONYMS - cytidine diphosphate ethanolamine
//
UNIQUE-ID - GUANOSINE-5DP-3DP
TYPES - Purine-Related
TYPES - Base-Derivatives
COMMON-NAME - guanosine 5'-diphosphate,3'-diphosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 4)
DBLINKS - (LIGAND-CPD "C01228" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 603.163
MONOISOTOPIC-MW - 602.9569901874
SMILES - [H]n3(c(N)nc1(c(ncn1C2(OC(COP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(O)2))c(=O)3))
SYNONYMS - guanosine tetraphosphate
SYNONYMS - ppGpp
SYNONYMS - guanosine 3',5'-bispyrophosphate
SYNONYMS - guanosine 3',5'-bis(diphosphate)
SYNONYMS - Guanosine 3'-diphosphate 5'-diphosphate
//
UNIQUE-ID - CDP-CHOLINE
TYPES - Pyrimidine-Related
TYPES - Base-Derivatives
COMMON-NAME - CDP-choline
ATOM-CHARGES - (2 1)
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "987-78-0")
MOLECULAR-WEIGHT - 489.335
MONOISOTOPIC-MW - 489.11515575059997
SMILES - OP(=O)(OCC1(OC(C(O)C(O)1)n2(ccc(nc2=O)N)))OP(OCC[N+](C)(C)C)(O)=O
SYNONYMS - citicoline
SYNONYMS - citicholine
SYNONYMS - cidifos
SYNONYMS - cyticholine
SYNONYMS - cytidine 5'-diphosphocholine
SYNONYMS - cytidine diphosphate choline
//
UNIQUE-ID - 4-CYTIDINE-5-DIPHOSPHO-2-C
TYPES - CDP-SUGARS
COMMON-NAME - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C11435" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 521.311
MONOISOTOPIC-MW - 521.0811755474999
SMILES - CC(O)(CO)C(O)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(O)1)n2(ccc(N)nc(=O)2))
SYNONYMS - CDP-ME
SYNONYMS - CDP-methyl-D-erythritol
SYNONYMS - 4-diphosphocytidyl-2C-methyl-D-erythritol
SYNONYMS - 4-diphosphocytidyl-2-C-methylerythritol
//
UNIQUE-ID - 2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET
TYPES - CDP-SUGARS
TYPES - Sugar-Phosphate
COMMON-NAME - 2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
MOLECULAR-WEIGHT - 601.291
MONOISOTOPIC-MW - 601.0475059559001
SMILES - CC(CO)(OP(=O)(O)O)C(O)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(O)1)n2(ccc(N)nc(=O)2))
SYNONYMS - CDP-ME-2P
SYNONYMS - CDP-methyl-D-erylthritol 2-phosphate
SYNONYMS - 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate
SYNONYMS - 4-diphosphocytidyl-2-C-methylerythritol 2-phosphate
//
UNIQUE-ID - DTDP-RHAMNOSE
TYPES - DTDP-SUGARS
COMMON-NAME - dTDP-α-L-rhamnose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "572-96-3" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C03319" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 548.333
MONOISOTOPIC-MW - 548.0808411964999
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C3(CC(O)C(COP(=O)(O)OP(=O)(O)OC2(OC(C)C(O)C(O)C(O)2))O3))
SYNONYMS - dTDP-6-deoxy-L-mannose
SYNONYMS - dTDP-L-rhamnose
SYNONYMS - dTDP-rhamnose
//
UNIQUE-ID - DTDP-D-GLUCOSE
TYPES - NDP-alpha-D-glucoses
TYPES - DTDP-SUGARS
COMMON-NAME - dTDP-D-glucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 26)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "2009-24-7" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00842" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 564.333
MONOISOTOPIC-MW - 564.0757558186
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C3(CC(O)C(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(O)C(O)2))O3))
SYNONYMS - dTDP-glucose
//
UNIQUE-ID - DTDP-DEOH-DEOXY-GLUCOSE
TYPES - NDP-4-dehydro-6-deoxy-D-glucose
TYPES - DTDP-SUGARS
COMMON-NAME - dTDP-4-dehydro-6-deoxy-D-glucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00687" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 546.317
MONOISOTOPIC-MW - 546.0651911323
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C3(CC(O)C(COP(=O)(O)OP(=O)(O)OC2(OC(C)C(=O)C(O)C(O)2))O3))
SYNONYMS - TDP-4-keto-6-deoxy-D-glucose
SYNONYMS - TDP-4-oxo-6-deoxy-D-glucose
SYNONYMS - dTDP-4-oxo-6-deoxy-D-glucose
//
UNIQUE-ID - DTDP-DEOH-DEOXY-MANNOSE
TYPES - DTDP-SUGARS
COMMON-NAME - dTDP-4-dehydro-6-deoxy-L-mannose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00688" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 546.317
MONOISOTOPIC-MW - 546.0651911323
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C3(CC(O)C(COP(=O)(O)OP(=O)(O)OC2(OC(C)C(=O)C(O)C(O)2))O3))
SYNONYMS - dTDP-4-oxo-6-deoxy-L-mannose
SYNONYMS - dTDP-4-oxo-L-rhamnose
SYNONYMS - dTDP-4-dehydro-L-rhamnose
//
UNIQUE-ID - UDP-ACETYLMURAMOYL-ALA
TYPES - UDP-sugar
COMMON-NAME - UDP-N-acetylmuramoyl-L-alanine
CHEMICAL-FORMULA - (C 23)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01212" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 750.5
MONOISOTOPIC-MW - 750.1398126384
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(C)C(=O)NC(C)C(=O)O)C(NC(C)=O)2))C(O)C(O)3))
//
UNIQUE-ID - UDP-SULFOQUINOVOSE
TYPES - UDP-sugar
COMMON-NAME - UDP-sulfoquinovose
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 630.364
MONOISOTOPIC-MW - 630.0169203107
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CS(=O)(=O)O)C(O)C(O)C(O)2))C(O)C(O)3))
SYNONYMS - UDP-6-sulfoquinovose
//
UNIQUE-ID - UDP-D-GALACTO-14-FURANOSE
TYPES - UDP-sugar
COMMON-NAME - UDP-D-galacto-1,4-furanose
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "638-23-3" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C03733" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 566.305
MONOISOTOPIC-MW - 566.0550203765
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC([H])(C(O)CO)C(O)C(O)2))C(O)C(O)3))
SYNONYMS - UDP-galactofuranose
//
UNIQUE-ID - UDP-N-ACETYL-D-GLUCOSAMINE
TYPES - UDP-sugar
COMMON-NAME - UDP-N-acetyl-D-glucosamine
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00043" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "528-04-1")
MOLECULAR-WEIGHT - 607.358
MONOISOTOPIC-MW - 607.081569478
SMILES - [H]n1(c(ccn(c1=O)C2(C(C(C(O2)COP(OP(OC3(C(C(C(C(O3)CO)O)O)NC(C)=O))(O)=O)(O)=O)O)O))=O)
SYNONYMS - UDP-acetyl-D-glucosamine
SYNONYMS - UDP-GlcNAc
SYNONYMS - UDP-N-acetyl-glucosamine
SYNONYMS - uridine diphosphate N-acetylglucosamine
SYNONYMS - 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
//
UNIQUE-ID - UDP-OHMYR-GLUCOSAMINE
TYPES - UDP-sugar
COMMON-NAME - UDP-3-O-(3-hydroxymyristoyl)glucosamine
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 51)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C06022" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 791.679
MONOISOTOPIC-MW - 791.2642848705
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C(N)2))C(O)C(O)3))
SYNONYMS - UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
SYNONYMS - UDP-3-O-(3-hydroxytetradecanoyl)glucosamine
//
UNIQUE-ID - UDP-GLUCURONATE
TYPES - Glucuronides
TYPES - UDP-sugar
COMMON-NAME - UDP-D-glucuronate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00167" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2616-64-0")
MOLECULAR-WEIGHT - 580.289
MONOISOTOPIC-MW - 580.0342849344
SMILES - C1(C(C(C(C(O1)OP(O)(OP(=O)(OCC2(OC(C(C2O)O)n3(ccc(n(c3=O)[H])=O)))O)=O)O)O)O)C(O)=O
SYNONYMS - udp-glcua
SYNONYMS - UDP-glucuronate
SYNONYMS - uridine diphosphate glucuronate
SYNONYMS - uridine diphosphate glucuronic acid
//
UNIQUE-ID - UDP-GALACTOSE
TYPES - Beta-D-Galactosides
TYPES - UDP-sugar
COMMON-NAME - UDP-galactose
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 24)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00052" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2956-16-3")
MOLECULAR-WEIGHT - 566.305
MONOISOTOPIC-MW - 566.0550203765
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(O)C(O)2))C(O)C(O)3))
SYNONYMS - UDP-D-galactopyranose
SYNONYMS - UDP-D-galactose
SYNONYMS - uridine diphosphate galactose
//
UNIQUE-ID - UDP-AA-GLUTAMATE
TYPES - UDP-sugar
COMMON-NAME - UDP-N-acetylmuramoyl-L-alanyl-D-glutamate
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 43)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 23)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00692" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 879.615
MONOISOTOPIC-MW - 879.1824057345999
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)C(NC(C)=O)2))C(O)C(O)3))
//
UNIQUE-ID - UDP-D-GALACTURONATE
TYPES - UDP-sugar
COMMON-NAME - UDP-D-galacturonate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 580.289
MONOISOTOPIC-MW - 580.0342849344
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(C(=O)O)C(O)C(O)C(O)2))C(O)C(O)3))
SYNONYMS - UDP-galacturonate
//
UNIQUE-ID - UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE
TYPES - UDP-sugar
COMMON-NAME - UDP-GlcNAc-enolpyruvate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 29)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C04631" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 677.405
MONOISOTOPIC-MW - 677.0870487864
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(=C)C(=O)O)C(NC(C)=O)2))C(O)C(O)3))
SYNONYMS - UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine
SYNONYMS - UDP-N-acetylglucosamine-3-O-pyruvate ether
SYNONYMS - UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine
SYNONYMS - UDP-GlcNAc-pyruvate enol ether
//
UNIQUE-ID - UDP-N-ACETYL-GALACTOSAMINE
TYPES - UDP-sugar
COMMON-NAME - UDP-N-acetyl-D-galactosamine
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 27)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00203" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "7277-98-7")
MOLECULAR-WEIGHT - 607.358
MONOISOTOPIC-MW - 607.081569478
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(O)C(NC(C)=O)2))C(O)C(O)3))
SYNONYMS - UDP-N-acetylgalactosamine
SYNONYMS - uridine diphosphate N-acetylgalactosamine
//
UNIQUE-ID - UDP-OHMYR-ACETYLGLUCOSAMINE
TYPES - UDP-sugar
COMMON-NAME - UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 53)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C04738" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 833.716
MONOISOTOPIC-MW - 833.2748495568
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C(NC(C)=O)2))C(O)C(O)3))
SYNONYMS - UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine
//
UNIQUE-ID - UDP-N-ACETYLMURAMATE
TYPES - UDP-sugar
COMMON-NAME - UDP-N-acetylmuramate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 31)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01050" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 679.421
MONOISOTOPIC-MW - 679.1026988506
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(C)C(=O)O)C(NC(C)=O)2))C(O)C(O)3))
SYNONYMS - uridine diphosphate N-acetylmuramic acid
SYNONYMS - UDP-N-acetylmuramic acid
SYNONYMS - UDP-N-acetyl-D-muramate
SYNONYMS - UDP-MurNAc
SYNONYMS - UDP-N-acetylmuramoyl
//
UNIQUE-ID - OH-MYRISTOYL
TYPES - UDP-sugar
COMMON-NAME - UDP-2,3-bis(3-hydroxymyristoyl)glucosamine
CHEMICAL-FORMULA - (C 43)
CHEMICAL-FORMULA - (H 77)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C04652" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 1018.037
MONOISOTOPIC-MW - 1017.4575649493
SMILES - [H]n3(c(n(C1(C(C(C(O1)COP(OP(OC2(C(C(C(C(O2)CO)O)OC(CC(CCCCCCCCCCC)O)=O)NC(CC(CCCCCCCCCCC)O)=O))(O)=O)(O)=O)O)O))ccc3=O)=O)
SYNONYMS - UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine
SYNONYMS - UDP-2,3-diacyl-glucosamine
//
UNIQUE-ID - UDP-AAGM-DIAMINOHEPTANEDIOATE
TYPES - UDP-N-acetylmuramoyl-Tripeptide
COMMON-NAME - UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 55)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 26)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C04877" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 1050.79
MONOISOTOPIC-MW - 1051.2671979965
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O)C(NC(C)=O)2))C(O)C(O)3))
SYNONYMS - UDP-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimelate
SYNONYMS - UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-diaminopimelate
SYNONYMS - UDP-MurNAc-L-Ala-D-Glu-mesoA2pm
//
UNIQUE-ID - UDP-D-XYLOSE
TYPES - CPD-12548
COMMON-NAME - UDP-D-xylose
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "3616-06-6")
MOLECULAR-WEIGHT - 536.279
MONOISOTOPIC-MW - 536.0444556901999
SMILES - [H]n1(c(=O)ccn(c(=O)1)C3(OC(COP(=O)(O)OP(=O)(O)OC2(OCC(O)C(O)C(O)2))C(O)C(O)3))
SYNONYMS - udp-xylose
SYNONYMS - UDP-α-D-xylose
//
UNIQUE-ID - GDP-D-GLUCOSE
TYPES - NDP-alpha-D-glucoses
TYPES - GDP-SUGARS
COMMON-NAME - GDP-D-glucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 605.345
MONOISOTOPIC-MW - 605.0771528020999
SMILES - [H]n4(c(N)nc1(c(ncn1C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(O)C(O)2))C(O)C(O)3))c(=O)4))
SYNONYMS - GDP-glucose
//
UNIQUE-ID - ADP-D-GLUCOSE
TYPES - NDP-alpha-D-glucoses
TYPES - ADP-SUGARS
COMMON-NAME - ADP-D-glucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00498" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "2140-58-1")
MOLECULAR-WEIGHT - 589.345
MONOISOTOPIC-MW - 589.08223818
SMILES - OC1(C(C(C(OC1OP(OP(OCC2(OC(C(C2O)O)n3(c4(c(ncnc(nc3)4)N))))(=O)O)(=O)O)CO)O)O)
SYNONYMS - adenosine diphosphate glucose
SYNONYMS - ADP-glucose
//
UNIQUE-ID - GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE
TYPES - GDP-SUGARS
COMMON-NAME - GDP-4-dehydro-6-deoxy-D-mannose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01222" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 587.33
MONOISOTOPIC-MW - 587.0665881158
SMILES - [H]n4(c(N)nc1(c(ncn1C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(C)C(=O)C(O)C(O)2))C(O)C(O)3))c(=O)4))
SYNONYMS - GDP-4-keto-6-deoxymannose
SYNONYMS - GDP-4-keto-6-deoxy-D-mannose
SYNONYMS - GDP-4-dehydro-6-deoxy-D-talose
SYNONYMS - GDP-4-oxo-6-deoxy-D-mannose
SYNONYMS - GDP-4-oxo-6-deoxymannose
//
UNIQUE-ID - CPD-353
TYPES - GDP-SUGARS
COMMON-NAME - GDP-D-rhamnose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 589.345
MONOISOTOPIC-MW - 589.08223818
SMILES - [H]n4(c(N)nc1(c(ncn1C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(C)C(O)C(O)C(O)2))C(O)C(O)3))c(=O)4))
SYNONYMS - GDP-6-deoxy-D-mannose
//
UNIQUE-ID - GDP-MANNOSE
TYPES - GDP-SUGARS
COMMON-NAME - GDP-D-mannose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00096" NIL |kr| 3346617698 NIL NIL)
MOLECULAR-WEIGHT - 605.345
MONOISOTOPIC-MW - 605.0771528020999
SMILES - [H]n4(c(c3(c(n(C1(C(C(C(O1)COP(OP(OC2(C(C(C(C(O2)CO)O)O)O))(O)=O)(O)=O)O)O))cn3)nc4N))=O)
SYNONYMS - guanosine pyrophosphate mannose
SYNONYMS - guanosine diphosphomannose
SYNONYMS - guanosine diphosphate mannose
SYNONYMS - GDP-mannose
SYSTEMATIC-NAME - guanosine diphosphate mannose
//
UNIQUE-ID - CPD-7078
TYPES - GDP-SUGARS
COMMON-NAME - GDP-L-gulose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 605.345
MONOISOTOPIC-MW - 605.0771528020999
SMILES - [H]n4(c(N)nc1(c(ncn1C3(OC(COP(=O)(O)OP(=O)(O)OC2(OC(CO)C(O)C(O)C(O)2))C(O)C(O)3))c(=O)4))
//
UNIQUE-ID - GUANOSINE_DIPHOSPHATE_FUCOSE
TYPES - GDP-SUGARS
COMMON-NAME - GDP-L-fucose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00325" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "15839-70-0")
MOLECULAR-WEIGHT - 589.345
MONOISOTOPIC-MW - 589.08223818
SMILES - Nc4(n(c(c3(c(n(C1(C(C(C(O1)COP(OP(OC2(C(C(C(C(O2)C)O)O)O))(O)=O)(O)=O)O)O))cn3)n4))=O)[H])
SYNONYMS - guanosine diphosphate fucose
SYNONYMS - guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-β-L- galactopyranosyl) ester
SYNONYMS - 2-amino-9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy-(3,4,5-trihydroxy- 6-methyl-tetrahydropyran-2-yl)oxy-phosphinoyl]oxy-phosphinoyl] oxymethyl]tetrahydrofuran-2-yl]-1,9-dihydropurin-6-one
//
UNIQUE-ID - GDP-L-GALACTOSE
TYPES - GDP-SUGARS
COMMON-NAME - GDP-L-galactose
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 16)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 605.345
MONOISOTOPIC-MW - 605.0771528020999
SMILES - [H]n4(c(c3(c(n(C1(C(C(C(O1)COP(OP(OC2(C(C(C(C(O2)CO)O)O)O))(O)=O)(O)=O)O)O))cn3)nc4N))=O)
//
UNIQUE-ID - ADENOSINE_DIPHOSPHATE_RIBOSE
TYPES - ADP-RIBOSE-P-OR-NOP
COMMON-NAME - ADP-ribose
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00301" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "20762-30-5")
MOLECULAR-WEIGHT - 559.319
MONOISOTOPIC-MW - 559.0716734936999
SMILES - O=P(OP(=O)(O)OC1(C(C(C(O1)CO)O)O))(OCC4(C(C(C(n3(c2(c(c(ncn2)N)nc3)))O4)O)O))O
SYNONYMS - ADP-D-ribose
SYNONYMS - adenosine diphosphate ribose
//
UNIQUE-ID - DEOXYNUCLEOTIDESM
TYPES - Nucleotides
COMMON-NAME - (deoxynucleotides)(m)
COMMENT - This compound was created solely for the purpose of accurate representation of EC reaction 6.5.1.2
DBLINKS - (LIGAND-CPD "C00039" NIL |qwan| 3371501539 NIL NIL)
//
UNIQUE-ID - CAMP
TYPES - Cyclic-3-5-Ribonucleoside-Monophosphates
TYPES - Purine-Related
COMMON-NAME - cyclic-AMP
CHARGE - -2
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00575" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "60-92-4")
MOLECULAR-WEIGHT - 329.208
MONOISOTOPIC-MW - 329.05251965379995
SMILES - Nc4(ncnc1(c(ncn1C2(OC3(COP(=O)(O)OC(C(O)2)3)))4))
SYNONYMS - cyclic 3',5'-AMP
SYNONYMS - 3',5'-cyclic AMP
SYNONYMS - adenosine cyclic-3',5'-monophosphate
SYNONYMS - adenosine cyclic-monophosphate
SYNONYMS - adenosine-cyclic-phosphoric-acid
SYNONYMS - cAMP
SYNONYMS - adenosine-cyclic-phosphate
SYNONYMS - adenosine-3',5'-monophosphate
//
UNIQUE-ID - DGTP
TYPES - Deoxy-Ribonucleoside-Triphosphates
TYPES - Purine-Related
COMMON-NAME - dGTP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00286" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2564-35-4")
MOLECULAR-WEIGHT - 507.183
MONOISOTOPIC-MW - 506.99574515689994
SMILES - [H]n3(c(N)nc1(c(ncn1C2(CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2))c(=O)3))
SYNONYMS - 2'-deoxyguanosine-5'-triphosphate
SYNONYMS - deoxy-GTP
SYNONYMS - deoxyguanosine-triphosphate
//
UNIQUE-ID - DATP
TYPES - Deoxy-Ribonucleoside-Triphosphates
TYPES - Purine-Related
COMMON-NAME - dATP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00131" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "1927-31-7")
MOLECULAR-WEIGHT - 491.184
MONOISOTOPIC-MW - 491.0008305348
SMILES - O=P(OP(OP(=O)(O)O)(O)=O)(OCC3(C(CC(n2(c1(c(c(ncn1)N)nc2)))O3)O))O
SYNONYMS - 2'-deoxyadenosine triphosphate
SYNONYMS - deoxy-ATP
SYNONYMS - deoxyadenosine-triphosphate
SYNONYMS - 2'-deoxyadenosine-5'-triphosphate
//
UNIQUE-ID - DUTP
TYPES - Deoxy-Ribonucleoside-Triphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dUTP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00460" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "1173-82-6")
MOLECULAR-WEIGHT - 468.144
MONOISOTOPIC-MW - 467.9736127313
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2))
SYNONYMS - deoxy-UTP
SYNONYMS - 2'-deoxyuridine-5'-triphosphate
SYNONYMS - deoxyuridine-triphosphate
//
UNIQUE-ID - DCTP
TYPES - Deoxy-Ribonucleoside-Triphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dCTP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00458" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2056-98-6")
MOLECULAR-WEIGHT - 467.159
MONOISOTOPIC-MW - 466.98959714649993
SMILES - Nc2(nc(n(C1(OC(C(C1)O)COP(OP(OP(O)(O)=O)(O)=O)(O)=O))cc2)=O)
SYNONYMS - 2'-deoxycytidine-5'-triphosphate
SYNONYMS - deoxycytidine-triphosphate
SYNONYMS - deoxy-CTP
SYSTEMATIC-NAME - 2'-deoxycytidine-5'-(tetrahydrogen triphosphate)
//
UNIQUE-ID - TTP
TYPES - Deoxy-Ribonucleoside-Triphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dTTP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00459" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "365-08-2" NIL |caspi| 3311628994 NIL NIL)
MOLECULAR-WEIGHT - 482.171
MONOISOTOPIC-MW - 481.9892627955
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C2(CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2))
SYNONYMS - thymidine triphosphate
SYNONYMS - thymidine 5'-triphosphate
SYNONYMS - TTP
SYSTEMATIC-NAME - thymidine 5'-(tetrahydrogen triphosphate)
//
UNIQUE-ID - CTP
TYPES - Pyrimidine-Related
TYPES - Pyrimidine-Triphosphates
COMMON-NAME - CTP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00063" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "65-47-4")
MOLECULAR-WEIGHT - 483.158
MONOISOTOPIC-MW - 482.9845117686
SMILES - Nc1(ccn(c(=O)n1)C2(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C(O)2))
SYNONYMS - cytidine-triphosphate
SYNONYMS - cytidine-5'-triphosphate
//
UNIQUE-ID - UTP
TYPES - Pyrimidine-Related
TYPES - Pyrimidine-Triphosphates
COMMON-NAME - UTP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00075" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "63-39-8")
MOLECULAR-WEIGHT - 484.143
MONOISOTOPIC-MW - 483.96852735339996
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C(O)2))
SYNONYMS - uridine-triphosphate
SYNONYMS - uridine-5'-triphosphate
//
UNIQUE-ID - GTP
TYPES - Purine-Related
TYPES - Purine-Triphosphates
COMMON-NAME - GTP
CHARGE - -4
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00044" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "c00044" NIL |kawakami| 3293574949 NIL NIL)
DBLINKS - (CAS "86-01-1")
MOLECULAR-WEIGHT - 523.183
MONOISOTOPIC-MW - 522.990659779
SMILES - [H]n3(c(N)nc1(c(ncn1C2(OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C(O)2))c(=O)3))
SYNONYMS - guanylyl imidodiphosphate
SYNONYMS - guanosine 5'-triphosphate
SYNONYMS - guanosine-triphosphate
//
UNIQUE-ID - ATP
TYPES - Purine-Related
TYPES - Purine-Triphosphates
COMMON-NAME - ATP
CHARGE - -4
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00002" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "56-65-5")
MOLECULAR-WEIGHT - 507.183
MONOISOTOPIC-MW - 506.99574515689994
SMILES - O=P(OP(=O)(O)OP(=O)(O)O)(OCC3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))O3)O)O))O
SYNONYMS - adenylpyrophosphate
SYNONYMS - adenosine-triphosphate
SYNONYMS - adenosine-5'-triphosphate
//
UNIQUE-ID - CDP
TYPES - Pyrimidine-Related
TYPES - Ribonucleoside-Diphosphates
COMMON-NAME - CDP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00112" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "63-38-7")
MOLECULAR-WEIGHT - 403.179
MONOISOTOPIC-MW - 403.0181813602
SMILES - Nc2(nc(n(C1(C(C(C(O1)COP(OP(O)(O)=O)(O)=O)O)O))cc2)=O)
SYNONYMS - cytidine-diphosphate
SYNONYMS - cytidine-5'-diphosphate
//
UNIQUE-ID - UDP
TYPES - Pyrimidine-Related
TYPES - Ribonucleoside-Diphosphates
COMMON-NAME - UDP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00015" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "58-98-0")
MOLECULAR-WEIGHT - 404.163
MONOISOTOPIC-MW - 404.002196945
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(OC(COP(=O)(O)OP(=O)(O)O)C(O)C(O)2))
SYNONYMS - uridine-diphosphate
SYNONYMS - uridine-5'-diphosphate
//
UNIQUE-ID - ADP
TYPES - Purine-Diphosphates
TYPES - Purine-Related
COMMON-NAME - ADP
CHARGE - -3
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "20398-34-9" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00008" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "58-64-0")
MOLECULAR-WEIGHT - 427.203
MONOISOTOPIC-MW - 427.0294147485
SMILES - O=P(OP(=O)(O)O)(OCC3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))O3)O)O))O
SYNONYMS - adenosine pyrophosphate
SYNONYMS - adenosine 5'-pyrophosphate
SYNONYMS - adenosine-5'-diphosphate
SYNONYMS - adenosine-diphosphate
SYNONYMS - adenosine-5-diphosphate
//
UNIQUE-ID - GDP
TYPES - Purine-Diphosphates
TYPES - Purine-Related
COMMON-NAME - GDP
CHARGE - -3
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00035" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "146-91-8")
MOLECULAR-WEIGHT - 443.203
MONOISOTOPIC-MW - 443.0243293706
SMILES - Nc3(nc1(c(ncn1C2(OC(COP(=O)(O)OP(=O)(O)O)C(O)C(O)2))c(=O)n3[H]))
SYNONYMS - ppG
SYNONYMS - guanosine-5'-diphosphate
SYNONYMS - guanosine-diphosphate
//
UNIQUE-ID - DUDP
TYPES - Deoxy-Ribonucleoside-Diphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dUDP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C01346" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 388.164
MONOISOTOPIC-MW - 388.00728232290004
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(CC(O)C(COP(=O)(O)OP(=O)(O)O)O2))
SYNONYMS - 2'-deoxyuridine-5'-diphosphate
SYNONYMS - deoxyuridine-diphosphate
//
UNIQUE-ID - DCDP
TYPES - Deoxy-Ribonucleoside-Diphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dCDP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00705" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "800-73-7")
MOLECULAR-WEIGHT - 387.179
MONOISOTOPIC-MW - 387.02326673810006
SMILES - Nc2(nc(n(C1(CC(C(O1)COP(OP(=O)(O)O)(O)=O)O))cc2)=O)
SYNONYMS - 2'-deoxycytidine diphosphate
SYNONYMS - 2'-deoxycytidine-5'-diphosphate
SYNONYMS - deoxycytidine-diphosphate
//
UNIQUE-ID - DGDP
TYPES - Deoxy-Ribonucleoside-Diphosphates
TYPES - Purine-Related
COMMON-NAME - dGDP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00361" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "102783-74-4")
MOLECULAR-WEIGHT - 427.203
MONOISOTOPIC-MW - 427.0294147485
SMILES - Nc3(nc1(c(ncn1C2(CC(O)C(COP(=O)(O)OP(=O)(O)O)O2))c(=O)n3[H]))
SYNONYMS - 2'-deoxyguanosine-5'-diphosphate
SYNONYMS - deoxyguanosine-diphosphate
//
UNIQUE-ID - TDP
TYPES - Deoxy-Ribonucleoside-Diphosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dTDP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00363" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "491-97-4")
MOLECULAR-WEIGHT - 402.191
MONOISOTOPIC-MW - 402.0229323871
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C2(CC(O)C(COP(=O)(O)OP(=O)(O)O)O2))
SYNONYMS - TDP
SYNONYMS - thymidine 5'-(trihydrogen diphosphate) (9CI)
SYNONYMS - deoxy-TDP
SYNONYMS - thymidine-5'-diphosphate
SYNONYMS - thymidine-diphosphate
//
UNIQUE-ID - DADP
TYPES - Deoxy-Ribonucleoside-Diphosphates
TYPES - Purine-Related
COMMON-NAME - dADP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00206" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2793-06-8")
MOLECULAR-WEIGHT - 411.204
MONOISOTOPIC-MW - 411.0345001264
SMILES - O=P(OP(O)(O)=O)(OCC3(C(CC(n2(c1(c(c(ncn1)N)nc2)))O3)O))O
SYNONYMS - deoxyadenosine-diphosphate
SYNONYMS - 2'-deoxyadenosine-5'-diphosphate
SYSTEMATIC-NAME - 2'-deoxyadenosine 5'-(trihydrogen diphosphate)
//
UNIQUE-ID - CPD-8538
TYPES - Uridine-Nucleotides
COMMON-NAME - tRNA uridine
CHEMICAL-FORMULA - (C 37)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (N 13)
CHEMICAL-FORMULA - (O 32)
CHEMICAL-FORMULA - (R1 1)
CHEMICAL-FORMULA - (P 5)
DBLINKS - (LIGAND-CPD "C00868" NIL |qwan| 3371234493 NIL NIL)
SMILES - c1(c2(ncn(c(ncn1)2)C3(C(C(C(O3)COP(OC4(C(C(OC4COP(OC5(C(OC(C5O)n6(c(nc(cc6)N)=O))COP(=O)(O)O[R1]))(=O)O)n7(c(nc(cc7)N)=O))O))(=O)O)OP(OCC8(C(C(C(O8)n9(ccc(nc(=O)9)=O))O)OP(O)(O)=O))(O)=O)O)))N
//
UNIQUE-ID - GMP
TYPES - Ribonucleoside-Monophosphates
TYPES - Purine-Related
COMMON-NAME - GMP
CHARGE - -2
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00144" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "85-32-5")
MOLECULAR-WEIGHT - 363.223
MONOISOTOPIC-MW - 363.0579989622
SMILES - Nc3(nc1(c(ncn1C2(OC(COP(O)(=O)O)C(O)C(O)2))c(=O)n3[H]))
SYNONYMS - guanylate
SYNONYMS - G
SYNONYMS - guanylic acid
SYNONYMS - guanosine-phosphate
SYNONYMS - guanosine-5'-phosphate
SYNONYMS - guanosine-monophosphate
SYNONYMS - guanosine monophosphate
SYNONYMS - guanosine-5'-monophosphate
//
UNIQUE-ID - CMP
TYPES - Pyrimidine-Related
TYPES - Ribonucleoside-Monophosphates
COMMON-NAME - CMP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "84-52-6" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00055" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "63-37-6")
DBLINKS - (PUBCHEM "6131" NIL |hopkinso| 3317062869 NIL NIL)
MOLECULAR-WEIGHT - 323.199
MONOISOTOPIC-MW - 323.05185095179996
SMILES - Nc2(nc(n(C1(C(C(C(O1)COP(O)(O)=O)O)O))cc2)=O)
SYNONYMS - 5'-cytidylic acid
SYNONYMS - cytidine-5'-monophosphate
SYNONYMS - cytidylate
SYNONYMS - cytidylic acid
SYNONYMS - C
SYNONYMS - cytidine-P
SYNONYMS - cytidine-monophosphate
SYNONYMS - cytidine-phosphate
SYNONYMS - cytidine-5'-phosphate
//
UNIQUE-ID - IMP
TYPES - Ribonucleoside-Monophosphates
TYPES - Purine-Related
COMMON-NAME - inosine-5'-phosphate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "131-99-7")
DBLINKS - (LIGAND-CPD "C00130" NIL |sreddy| 3298327139 NIL NIL)
MOLECULAR-WEIGHT - 348.208
MONOISOTOPIC-MW - 348.04709992489995
SMILES - [H]n3(cnc1(c(ncn1C2(OC(COP(=O)(O)O)C(O)C(O)2))c(=O)3))
SYNONYMS - 5'-IMP
SYNONYMS - ribosylhypoxanthine monophosphate
SYNONYMS - IMP
SYNONYMS - inosinate
SYNONYMS - inosine monophosphate
SYNONYMS - inosine 5'-monophosphate
SYNONYMS - inosine 5'-phosphate
SYNONYMS - 5'-inosinate
SYNONYMS - 5'-inosinic acid
SYNONYMS - 5'-inosine monophosphate
//
UNIQUE-ID - UMP
TYPES - Pyrimidine-Related
TYPES - Ribonucleoside-Monophosphates
COMMON-NAME - UMP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00105" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "58-97-9")
MOLECULAR-WEIGHT - 324.183
MONOISOTOPIC-MW - 324.0358665366
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(OC(COP(=O)(O)O)C(O)C(O)2))
SYNONYMS - uridylate
SYNONYMS - 5'-UMP
SYNONYMS - U
SYNONYMS - uridine-5'-monophosphate
SYNONYMS - 5'-uridylic acid (8CI)(9CI)
SYNONYMS - uridine-monophosphate
SYNONYMS - uridine-5'-phosphate
SYNONYMS - uridine-phosphate
//
UNIQUE-ID - AMP
TYPES - Ribonucleoside-Monophosphates
TYPES - Purine-Related
COMMON-NAME - AMP
CHARGE - -2
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00020" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "61-19-8")
DBLINKS - (NCI "20264")
MOLECULAR-WEIGHT - 347.224
MONOISOTOPIC-MW - 347.0630843401
SMILES - O=P(O)(OCC3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))O3)O)O))O
SYNONYMS - A
SYNONYMS - adenosine-5'-phosphate
SYNONYMS - adenosine-phosphate
SYNONYMS - 5'-AMP
SYNONYMS - adenosine-monophosphate
SYNONYMS - adenylic acid
SYNONYMS - AMP
SYNONYMS - adenosine 5'-monophosphate
SYNONYMS - adenylate
SYNONYMS - 5'-adenylic acid
SYNONYMS - 5'-adenosine monophosphate
SYNONYMS - adenosine 5'-phosphate
//
UNIQUE-ID - DUMP
TYPES - Deoxy-Ribonucleoside-Monophosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dUMP
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00365" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "964-26-1")
MOLECULAR-WEIGHT - 308.184
MONOISOTOPIC-MW - 308.0409519145
SMILES - [H]n1(c(=O)ccn(c(=O)1)C2(CC(O)C(COP(=O)(O)O)O2))
SYNONYMS - U
SYNONYMS - deoxyurdine-phosphate
SYNONYMS - 2'-deoxyuridine-5-monophosphate
SYNONYMS - deoxyuridine-phosphate
SYNONYMS - 2'-deoxyuridine-5'-phosphate
SYNONYMS - 2'-deoxyuridylic acid
SYNONYMS - 2'-deoxy-5'-uridylic acid
//
UNIQUE-ID - TMP
TYPES - Deoxy-Ribonucleoside-Monophosphates
TYPES - Pyrimidine-Related
COMMON-NAME - dTMP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00364" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "365-07-1")
MOLECULAR-WEIGHT - 322.211
MONOISOTOPIC-MW - 322.0566019787
SMILES - [H]n1(c(=O)c(C)cn(c(=O)1)C2(CC(O)C(COP(=O)(O)O)O2))
SYNONYMS - T
SYNONYMS - thymidylic acid
SYNONYMS - thymidine monophosphate
SYNONYMS - deoxythymidylate
SYNONYMS - TMP
SYNONYMS - thymidine-5'-monophosphate
SYNONYMS - thymidine-phosphate
SYNONYMS - thymidine-5'-phosphate
SYNONYMS - Deoxythymidine 5'-phosphate
SYNONYMS - 5'-Thymidylic acid
SYNONYMS - Deoxythymidylic acid
SYNONYMS - Thymidylate
//
UNIQUE-ID - DGMP
TYPES - Deoxy-Ribonucleoside-Monophosphates
TYPES - Purine-Related
COMMON-NAME - dGMP
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00362" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "902-04-5")
MOLECULAR-WEIGHT - 347.224
MONOISOTOPIC-MW - 347.0630843401
SMILES - [H]n3(c(N)nc1(c(ncn1C2(CC(O)C(COP(=O)(O)O)O2))c(=O)3))
SYNONYMS - G
SYNONYMS - 2'-dG-5'-MP
SYNONYMS - 2'-deoxyguanosine 5'-monophosphate
SYNONYMS - guanine riboside
SYNONYMS - vernine
SYNONYMS - 2'-deoxyguanosine-5'-phosphate
SYNONYMS - deoxyguanosine-phosphate
//
UNIQUE-ID - HYPOXANTHINE
TYPES - Purine-Bases
TYPES - Purine-Related
COMMON-NAME - hypoxanthine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00262" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "68-94-0")
MOLECULAR-WEIGHT - 136.113
MONOISOTOPIC-MW - 136.0385107713
SMILES - n2(cnc1(n([H])cnc1c(=O)2))([H])
//
UNIQUE-ID - CPD-4210
TYPES - N6-Alkylaminopurine
COMMON-NAME - trans-zeatin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 1)
CITATIONS - 11479373
MOLECULAR-WEIGHT - 218.238
MONOISOTOPIC-MW - 218.10418503329998
SMILES - c1(c2(c(ncn1)ncn2))NCC=C(CO)C
SYNONYMS - zeatin
SYNONYMS - cytokinin
SYNONYMS - (2E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
SYNONYMS - t-zeatin
//
UNIQUE-ID - THYMINE
TYPES - Pyrimidine-Bases
TYPES - Pyrimidine-Related
COMMON-NAME - thymine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00178" NIL |kaipa| 3311529974 NIL NIL)
DBLINKS - (CAS "65-71-4" NIL |kaipa| 3311529955 NIL NIL)
MOLECULAR-WEIGHT - 126.115
MONOISOTOPIC-MW - 126.04292744719999
PKA1 - 9.94
SMILES - [H]n1(c(=O)n([H])c(=O)c(c1)C)
SYNONYMS - 5-methyluracil
SYNONYMS - 5-methyl-2,4(1H,3H)-pyrimidinedione
//
UNIQUE-ID - URACIL
TYPES - Pyrimidine-Bases
TYPES - Pyrimidine-Related
COMMON-NAME - uracil
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00106" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "66-22-8")
MOLECULAR-WEIGHT - 112.088
MONOISOTOPIC-MW - 112.027277383
SMILES - c1(cn(c(=O)n(c(=O)1)[H])[H])
SYSTEMATIC-NAME - 2,4-(1H,3H)-pyrimidinedione (9CI)
//
UNIQUE-ID - CYTOSINE
TYPES - Pyrimidine-Bases
TYPES - Pyrimidine-Related
COMMON-NAME - cytosine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00380" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "71-30-7")
MOLECULAR-WEIGHT - 111.103
MONOISOTOPIC-MW - 111.0432617982
PKA1 - 4.6
PKA2 - 12.16
SMILES - [H]n1(c(=O)nc(N)cc1)
SYNONYMS - 4-amino-2-oxo-1,2-dihydropyrimidine
//
UNIQUE-ID - GUANINE
TYPES - Purine-Bases
TYPES - Purines
COMMON-NAME - guanine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00242" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "73-40-5")
MOLECULAR-WEIGHT - 151.127
MONOISOTOPIC-MW - 151.0494098086
SMILES - [H]n2(c(nc1(n(cnc1c(=O)2)[H]))N)
//
UNIQUE-ID - ADENINE
TYPES - Purine-Bases
TYPES - Purines
COMMON-NAME - adenine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 5)
DBLINKS - (LIGAND-CPD "C00147" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "73-24-5")
MOLECULAR-WEIGHT - 135.128
MONOISOTOPIC-MW - 135.0544951865
SMILES - c1(c2(c(ncn1)NC=N2))N
SYNONYMS - 6-aminopurine
//
UNIQUE-ID - QUEUINE
TYPES - 7-Deazapurine-Bases
COMMON-NAME - queuine
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 277.282
MONOISOTOPIC-MW - 275.1018393096
SMILES - Nc2(nc3(ncc(CNC1(C=CC(O)C(O)1))c(c(=O)n2)3))
SYNONYMS - 7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine
SYNONYMS - base Q
SYNONYMS - 4H-pyrrolo(2,3-d)pyrimidin-4-one, 2-amino-5-((((1S,4S,5R)-4,5-dihydroxy-2-cyclopenten-1-yl)amino)methyl)-1,7-dihydro-
//
UNIQUE-ID - CPD-4841
TYPES - Pyrimidine-Related
COMMON-NAME - dipicolinate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 167.121
MONOISOTOPIC-MW - 167.0218576541
SMILES - O=C(O)c1(cccc(n1)C(=O)O)
SYNONYMS - dipicolinic acid
SYNONYMS - DPA
//
UNIQUE-ID - INDOLE-3-ACETALDOXIME
TYPES - Aldoxime
COMMON-NAME - indole-3-acetaldoxime
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 174.202
MONOISOTOPIC-MW - 174.0793129535
SMILES - c2(cccc1(c(n(cc(CC=NO)1)[H])2))
SYNONYMS - 3-indoleacetaldoxime
SYNONYMS - indole-3-acetaldehyde oxime
//
UNIQUE-ID - TOLUENE
TYPES - Aromatics
COMMON-NAME - toluene
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
DBLINKS - (CAS "108-88-3")
MOLECULAR-WEIGHT - 92.14
MONOISOTOPIC-MW - 92.0626002568
SMILES - c1(c(C)cccc1)
SYNONYMS - methylbenzol
SYNONYMS - monomethyl benzene
SYNONYMS - antisal 1a
SYNONYMS - tolu-sol
SYNONYMS - methacide
SYNONYMS - phenyl methane
SYNONYMS - methylbenzene
SYNONYMS - toluol
//
UNIQUE-ID - BENZYL-ALCOHOL
TYPES - Aromatics
COMMON-NAME - benzyl alcohol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "100-51-6")
MOLECULAR-WEIGHT - 108.14
MONOISOTOPIC-MW - 108.0575148789
SMILES - c1(c(cccc1)CO)
SYNONYMS - α-hydroxytoluene
SYNONYMS - benzenemethanol
SYNONYMS - phenylmethanol
SYNONYMS - phenylcarbinol
SYNONYMS - hydroxymethylbenzene
//
UNIQUE-ID - BENZYLSUCCINYL-COA
TYPES - ACYL-COA
TYPES - Aromatics
COMMON-NAME - (R)-benzylsuccinyl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 957.732
MONOISOTOPIC-MW - 957.1782025529
SMILES - [H]C(CC(=O)O)(Cc1(ccccc1))C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2(OC(C(O)C(OP(=O)(O)O)2)n4(cnc3(c(N)ncnc34)))
SUPERATOMS - COA-GROUP
SYNONYMS - benzylsuccinyl-CoA
SYNONYMS - (R)-2-benzylsuccinyl-CoA
//
UNIQUE-ID - URATE
TYPES - Aromatics
COMMON-NAME - urate
ATOM-CHARGES - (6 -1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00366" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "69-93-2")
MOLECULAR-WEIGHT - 167.104
MONOISOTOPIC-MW - 168.0283400155
SMILES - [H]n1(c([O-])nc2(c(c(=O)1)n([H])c(=O)n([H])2))
SYNONYMS - 8-hydroxyxanthine
SYNONYMS - 2,6,8-trihydroxypurine
SYNONYMS - trioxopurine
SYNONYMS - 2,6,8-trioxypurine
SYNONYMS - purine-2,6,8-(1H,3H,9H)-trione
SYNONYMS - uric acid
//
UNIQUE-ID - PHENYLACETALDEHYDE
TYPES - Aryl-aldehydes
COMMON-NAME - phenylacetaldehyde
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "122-78-1" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00601" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 120.151
MONOISOTOPIC-MW - 120.0575148789
SMILES - c1(cc(ccc1)CC=O)
//
UNIQUE-ID - COUMARYL-ALCOHOL
TYPES - Aryl-Alcohol
COMMON-NAME - coumaryl-alcohol
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 150.177
MONOISOTOPIC-MW - 150.0680795652
SMILES - C(=CCO)c1(ccc(O)cc1)
//
UNIQUE-ID - 4-HYDROXY-BENZYL-ALCOHOL
TYPES - Aryl-Alcohol
COMMON-NAME - 4-hydroxybenzyl alcohol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (NCI "227926")
DBLINKS - (CAS "623-05-2")
MOLECULAR-WEIGHT - 124.139
MONOISOTOPIC-MW - 124.05242950099999
SMILES - C(C1(C=CC(O)=CC=1))O
//
UNIQUE-ID - CPD-112
TYPES - Methylphenols
COMMON-NAME - m-cresol
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "108-39-4")
MOLECULAR-WEIGHT - 108.14
MONOISOTOPIC-MW - 108.0575148789
SMILES - c1(c(cc(cc1)C)O)
SYNONYMS - meta-cresol
SYNONYMS - 3-methylphenol
SYNONYMS - m-toluol
SYNONYMS - m-oxytoluene
SYNONYMS - 1-hydroxy-3-methylbenzene
SYNONYMS - 3-methyl-1-hydroxybenzene
SYNONYMS - m-cresylic acid
SYNONYMS - meta-cresylic acid
SYNONYMS - m-methylphenol
SYNONYMS - 3-hydroxytoluene
SYNONYMS - hydroxy-3-methylbenzene
SYNONYMS - m-kresol
SYNONYMS - 3-cresol
//
UNIQUE-ID - 3-4-DIHYDROXYBENZOATE
TYPES - Aromatic-Acid
COMMON-NAME - protocatechuate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 154.122
MONOISOTOPIC-MW - 154.026608681
SMILES - c1(cc(c(cc1C(=O)O)O)O)
SYNONYMS - protocatechuic acid
SYNONYMS - 3,4-dihydroxybenzoate
SYNONYMS - 3,4-dihydrobenzoic acid
SYNONYMS - Pca
//
UNIQUE-ID - CPD-110
TYPES - Aromatic-Acid
COMMON-NAME - salicylate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "69-72-7")
MOLECULAR-WEIGHT - 138.123
MONOISOTOPIC-MW - 138.0316940589
SMILES - c1(c(c(ccc1)O)C(O)=O)
SYNONYMS - salicylic acid
SYNONYMS - o-hydroxybenzoic acid
//
UNIQUE-ID - BENZOATE
TYPES - Aromatic-Acid
COMMON-NAME - benzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "65-85-0")
MOLECULAR-WEIGHT - 122.123
MONOISOTOPIC-MW - 122.03677943679999
SMILES - c1(c(cccc1)C(O)=O)
SYNONYMS - benzoic acid
SYNONYMS - benzenecarboxylic acid
SYNONYMS - phenylformic acid
//
UNIQUE-ID - CPD-7615
TYPES - Aromatic-Acid
COMMON-NAME - 1-naphthoate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 172.183
MONOISOTOPIC-MW - 172.052429501
SMILES - c1(ccc2(c(c1)cccc2C(=O)O))
SYNONYMS - 1-naphthoic acid
//
UNIQUE-ID - 2-3-DIHYDROXYBENZOATE
TYPES - Aromatic-Acid
COMMON-NAME - 2,3-dihydroxybenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00196" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "303-38-8")
MOLECULAR-WEIGHT - 154.122
MONOISOTOPIC-MW - 154.026608681
SMILES - c1(c(c(c(cc1)O)O)C(O)=O)
SYNONYMS - 2,3-Dihydroxybenzoic acid
//
UNIQUE-ID - CPD-674
TYPES - Aromatic-Acid
COMMON-NAME - trans-cinnamate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00423" NIL |keseler| 3342293824 NIL NIL)
DBLINKS - (PUBCHEM "444539" NIL |keseler| 3342293824 NIL NIL)
DBLINKS - (CAS "140-10-3")
MOLECULAR-WEIGHT - 148.161
MONOISOTOPIC-MW - 148.052429501
SMILES - c1(c(cccc1)C=CC(O)=O)
SYNONYMS - β-phenylacrylic acid
SYNONYMS - 3-phenyl-2-propenoic acid
SYNONYMS - cinnamic acid
SYNONYMS - cinnamate
SYNONYMS - trans-cinnamic acid
SYNONYMS - (E)-cinnamate
//
UNIQUE-ID - 3-HEXAPRENYL-45-DIHYDROXYBENZOATE
TYPES - 34-Dihydroxy-5-Polyprenylbenzoates
COMMON-NAME - 3-hexaprenyl-4,5-dihydroxybenzoate
CHEMICAL-FORMULA - (C 37)
CHEMICAL-FORMULA - (H 54)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "194172" NIL |hopkinso| 3317071796 NIL NIL)
MOLECULAR-WEIGHT - 562.831
MONOISOTOPIC-MW - 562.4022102218
SMILES - CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1(cc(cc(O)c(O)1)C(=O)O)
SYNONYMS - 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4,5-dihydroxy-benzoic acid
//
UNIQUE-ID - 2-METHYL-6-SOLANYL-14-BENZOQUINONE
TYPES - Reduced-Quinones
COMMON-NAME - 2-methyl-6-solanyl-1,4-benzoquinone
CHEMICAL-FORMULA - (C 52)
CHEMICAL-FORMULA - (H 82)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 739.219
MONOISOTOPIC-MW - 738.6314818764
SMILES - C(C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCC1(C(O)C(C)=CC(O)C=1))C)C)CC=C(CCC=C(CCC=C(C)C)C)C
//
UNIQUE-ID - DMPBQ
TYPES - Reduced-Quinones
COMMON-NAME - 2,3-dimethyl-6-phytyl-1,4-benzoquinone
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - CC(CCCC(CCCC(=CCc1(cc(O)c(C)c(c(O)1)C))C)C)CCCC(C)C
//
UNIQUE-ID - MPBQ
TYPES - Reduced-Quinones
COMMON-NAME - 2-methyl-6-phytyl-1,4-benzoquinone
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 402.659
MONOISOTOPIC-MW - 402.34978072079997
SMILES - C(CCCC(C)CCCC(CCCC(C)C)C)(C)=CCc1(cc(cc(C)c1O)O)
//
UNIQUE-ID - CATECHOL
TYPES - Benzenediols
COMMON-NAME - catechol
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "120-80-9")
MOLECULAR-WEIGHT - 110.112
MONOISOTOPIC-MW - 110.03677943679999
SMILES - c1(ccc(c(O)c1)O)
SYNONYMS - pyrocatechol
SYNONYMS - 2-hydroxyphenol
SYNONYMS - pyrocatechin
SYNONYMS - 1,2-dihydroxybenzene
SYNONYMS - 1,2-benzenediol
SYNONYMS - benzenediol
SYSTEMATIC-NAME - 1,2-benzenediol
//
UNIQUE-ID - CINNAMALDEHYDE
TYPES - Aryl-Aldehyde
COMMON-NAME - cinnamaldehyde
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 132.162
MONOISOTOPIC-MW - 132.0575148789
SMILES - c1(cccc(c1)C=CC=O)
//
UNIQUE-ID - BENZALDEHYDE
TYPES - Aryl-Aldehyde
COMMON-NAME - benzaldehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "100-52-7")
MOLECULAR-WEIGHT - 106.124
MONOISOTOPIC-MW - 106.04186481469999
SMILES - c1(ccc(cc1)C([H])=O)
SYNONYMS - benzanoaldehyde
//
UNIQUE-ID - CPD-7614
TYPES - Aryl-Aldehyde
COMMON-NAME - 1-naphthaldehyde
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 156.184
MONOISOTOPIC-MW - 156.0575148789
SMILES - c1(ccc2(c(c1)cccc2C=O))
//
UNIQUE-ID - CPD-7616
TYPES - Aryl-Aldehyde
COMMON-NAME - protocatechualdehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 138.123
MONOISOTOPIC-MW - 138.0316940589
SMILES - c1(cc(c(cc1C=O)O)O)
//
UNIQUE-ID - 3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE
TYPES - 3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate
COMMON-NAME - 3-hexaprenyl-4-hydroxy-5-methoxybenzoate
CHEMICAL-FORMULA - (C 38)
CHEMICAL-FORMULA - (H 56)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "194231" NIL |hopkinso| 3317071742 NIL NIL)
MOLECULAR-WEIGHT - 576.858
MONOISOTOPIC-MW - 576.417860286
SMILES - COc1(cc(cc(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)1)C(=O)O)
SYNONYMS - 3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid
//
UNIQUE-ID - INDOLE
TYPES - Indoles
COMMON-NAME - indole
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (LIGAND-CPD "C00463" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "120-72-9")
MOLECULAR-WEIGHT - 117.15
MONOISOTOPIC-MW - 117.0578492299
SMILES - c2(c1(ccn([H])c1ccc2))
//
UNIQUE-ID - CPD-6562
TYPES - Indole-Derivatives
TYPES - Glucosides
COMMON-NAME - DIMBOA-Glc
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 10)
DBLINKS - (PUBCHEM "441563" NIL |christ| 3334004896 NIL NIL)
MOLECULAR-WEIGHT - 373.316
MONOISOTOPIC-MW - 373.1008958361
SMILES - c1(ccc2(c(c1)OC(C(N2O)=O)OC3(C(C(C(C(O3)CO)O)O)O)))OC
SYNONYMS - DIMBOA-glucoside
SYNONYMS - 2-(2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one)-β-D-glucopyranose
//
UNIQUE-ID - CPD-6366
TYPES - Indole-Derivatives
COMMON-NAME - DIMBOA
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 211.174
MONOISOTOPIC-MW - 211.04807240460002
SMILES - c1(ccc2(c(c1)OC(C(N2O)=O)O))OC
SYNONYMS - 2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
//
UNIQUE-ID - INDOLE-3-GLYCEROL-P
TYPES - Indole-Containing-Compounds
COMMON-NAME - indole-3-glycerol-phosphate
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03506" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 287.208
MONOISOTOPIC-MW - 287.05587369719996
SMILES - c12(n([H])cc(C(O)C(O)COP(O)(=O)O)c1cccc2)
SYNONYMS - C1-(3-Indolyl)-glycerol 3-phosphate
SYNONYMS - indole-3-glycerol-P
SYNONYMS - 1-(indol-3-yl)glycerol-3-P
SYNONYMS - 1-(indol-3-yl)glycerol-3-phosphate
SYNONYMS - indoleglycerol phosphate
//
UNIQUE-ID - CPD-7146
TYPES - OXYGEN-HETEROCYCLES
COMMON-NAME - 6-isobutyl-4-hydroxy-2-pyrone
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 168.192
MONOISOTOPIC-MW - 168.0786442515
SMILES - c1(oc(cc(c1)O)=O)CC(C)C
//
UNIQUE-ID - CPD-7147
TYPES - OXYGEN-HETEROCYCLES
COMMON-NAME - 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 210.229
MONOISOTOPIC-MW - 210.08920893779998
SMILES - c1(oc(cc(c1)O)=O)CC(CC(C)C)=O
//
UNIQUE-ID - K+
TYPES - Cations
COMMON-NAME - K+
ATOM-CHARGES - (1 1)
CHARGE - 1
CHEMICAL-FORMULA - (K 1)
DBLINKS - (CHEBI "29103" NIL |taltman| 3452363535 NIL NIL)
DBLINKS - (PUBCHEM "813" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C00238" NIL |kr| 3346617701 NIL NIL)
INCHI - InChI=1S/K/q+1
MOLECULAR-WEIGHT - 39.098
MONOISOTOPIC-MW - 38.9637069
SMILES - [K+]
SYNONYMS - potassium
SYNONYMS - potassium ion
//
UNIQUE-ID - FE+2
TYPES - Cations
COMMON-NAME - Fe2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (FE 1)
DBLINKS - (LIGAND-CPD "C00023" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 55.847
MONOISOTOPIC-MW - 55.9349421
SMILES - [Fe++]
SYNONYMS - Fe+2
SYNONYMS - Fe++
SYNONYMS - ferrous iron
SYNONYMS - Fe+2
SYNONYMS - Fe2+
//
UNIQUE-ID - AMMONIUM
TYPES - Cations
COMMON-NAME - NH4+
ATOM-CHARGES - (3 1)
CHARGE - 1
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 1)
DBLINKS - (CHEBI "28938" NIL |taltman| 3452438152 NIL NIL)
DBLINKS - (PUBCHEM "223" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C01342" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "14798-03-9")
INCHI - InChI=1S/H3N/h1H3/p+1
MOLECULAR-WEIGHT - 18.038
MONOISOTOPIC-MW - 18.0343741336
SMILES - [H][N+]([H])([H])[H]
SYNONYMS - ammonium
//
UNIQUE-ID - FE+3
TYPES - Cations
COMMON-NAME - Fe3+
ATOM-CHARGES - (1 3)
CHARGE - 3
CHEMICAL-FORMULA - (FE 1)
MOLECULAR-WEIGHT - 55.847
MONOISOTOPIC-MW - 55.9349421
SMILES - [Fe+++]
SYNONYMS - ferric iron
SYNONYMS - Fe3+
SYNONYMS - Fe+++
SYNONYMS - Fe+3
//
UNIQUE-ID - CU+2
TYPES - Cations
COMMON-NAME - Cu2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (CU 1)
MOLECULAR-WEIGHT - 63.546
MONOISOTOPIC-MW - 62.9296011
SMILES - [Cu++]
SYNONYMS - Cu+2
SYNONYMS - Cu++
SYNONYMS - cupric ion
//
UNIQUE-ID - CD+2
TYPES - Cations
COMMON-NAME - Cd2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (CD 1)
DBLINKS - (CHEBI "48775" NIL |taltman| 3452362978 NIL NIL)
DBLINKS - (PUBCHEM "31193" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C01413" NIL |kr| 3346617701 NIL NIL)
INCHI - InChI=1S/Cd/q+2
MOLECULAR-WEIGHT - 112.4
MONOISOTOPIC-MW - 113.9033581
SMILES - [Cd++]
SYNONYMS - Cadmium
SYNONYMS - Cd+2
SYNONYMS - Cd++
//
UNIQUE-ID - NA+
TYPES - Cations
COMMON-NAME - Na+
ATOM-CHARGES - (1 1)
CHARGE - 1
CHEMICAL-FORMULA - (NA 1)
DBLINKS - (CHEBI "29101" NIL |taltman| 3452363535 NIL NIL)
DBLINKS - (PUBCHEM "923" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (CAS "7440-23-5" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C01330" NIL |kr| 3346617701 NIL NIL)
INCHI - InChI=1S/Na/q+1
MOLECULAR-WEIGHT - 22.99
MONOISOTOPIC-MW - 22.98976967
SMILES - [Na+]
SYNONYMS - Sodium
SYNONYMS - sodium ion
//
UNIQUE-ID - NI+2
TYPES - Cations
COMMON-NAME - Ni2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (NI 1)
DBLINKS - (CHEBI "49786" NIL |taltman| 3452362932 NIL NIL)
DBLINKS - (PUBCHEM "934" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C00291" NIL |kr| 3346617701 NIL NIL)
INCHI - InChI=1S/Ni/q+2
MOLECULAR-WEIGHT - 58.7
MONOISOTOPIC-MW - 57.9353479
SMILES - [Ni++]
SYNONYMS - nickel
SYNONYMS - Ni++
SYNONYMS - Ni+2
//
UNIQUE-ID - PROTON
TYPES - Subatomic-Particles
TYPES - Cations
COMMON-NAME - H+
ATOM-CHARGES - (1 1)
CHARGE - 1
CHEMICAL-FORMULA - (H 1)
DBLINKS - (PUBCHEM "1038")
DBLINKS - (LIGAND-CPD "C00080")
DBLINKS - (CHEBI "24636")
DBLINKS - (PUBCHEM "1038" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (CHEBI "15378" NIL |taltman| 3452438078 NIL NIL)
DBLINKS - (CAS "12408-02-5" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00080" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 1.008
MONOISOTOPIC-MW - 1.0078250321
SMILES - [H+]
SYNONYMS - hydrogen ion
SYNONYMS - proton
SYNONYMS - H
//
UNIQUE-ID - ZN+2
TYPES - Cations
COMMON-NAME - Zn2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (ZN 1)
DBLINKS - (CHEBI "29105" NIL |taltman| 3452363284 NIL NIL)
DBLINKS - (PUBCHEM "32051" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (CAS "7440-66-6" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00038" NIL |kr| 3346617700 NIL NIL)
INCHI - InChI=1S/Zn/q+2
MOLECULAR-WEIGHT - 65.38
MONOISOTOPIC-MW - 63.9291466
SMILES - [Zn++]
SYNONYMS - Zinc
SYNONYMS - Zn+2
SYNONYMS - Zn++
SYNONYMS - zinc ion
SYNONYMS - Zn(II)
//
UNIQUE-ID - TRIMETHYLSULFONIUM
TYPES - Cations
COMMON-NAME - trimethyl sulfonium
ATOM-CHARGES - (1 1)
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "2181-42-2")
MOLECULAR-WEIGHT - 77.164
MONOISOTOPIC-MW - 77.04249597889999
SMILES - [S+](C)(C)C
//
UNIQUE-ID - CO+2
TYPES - Cations
COMMON-NAME - Co2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (COBALT 1)
DBLINKS - (CAS "7440-48-4" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (LIGAND-CPD "C00175" NIL |kr| 3346617698 NIL NIL)
MOLECULAR-WEIGHT - 58.93
MONOISOTOPIC-MW - 58.9332002
SMILES - [Co++]
SYNONYMS - Co+2
SYNONYMS - Co++
SYNONYMS - cobalt ion
//
UNIQUE-ID - MG+2
TYPES - Cations
COMMON-NAME - Mg2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (MG 1)
DBLINKS - (LIGAND-CPD "C00305" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 24.305
MONOISOTOPIC-MW - 23.9850419
SMILES - [Mg++]
SYNONYMS - magnesium
SYNONYMS - Mg+2
SYNONYMS - Mg++
SYNONYMS - magnesium ion
//
UNIQUE-ID - CA+2
TYPES - Cations
COMMON-NAME - Ca2+
ATOM-CHARGES - (1 2)
CHARGE - 2
CHEMICAL-FORMULA - (CA 1)
MOLECULAR-WEIGHT - 40.08
MONOISOTOPIC-MW - 39.9625912
SMILES - [Ca++]
SYNONYMS - Ca2+
SYNONYMS - Ca+2
SYNONYMS - Ca++
SYNONYMS - calcium ion
//
UNIQUE-ID - OH
TYPES - Anions
COMMON-NAME - OH-
ATOM-CHARGES - (1 -1)
CHARGE - -1
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "14280-30-9")
MOLECULAR-WEIGHT - 17.007
MONOISOTOPIC-MW - 18.0105646863
SMILES - [O-][H]
SYNONYMS - hydroxyl
SYNONYMS - hydroxyl ion
SYNONYMS - OH
SYNONYMS - hydroxide
SYNONYMS - hydroxide ion
//
UNIQUE-ID - HCO3
TYPES - Anions
COMMON-NAME - HCO3-
ATOM-CHARGES - (2 -1)
CHARGE - -1
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "71-52-3" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00288" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "144-55-8")
MOLECULAR-WEIGHT - 61.017
MONOISOTOPIC-MW - 62.000393930499996
SMILES - C([O-])(=O)O
SYNONYMS - HCO3
SYNONYMS - bicarbonate
SYNONYMS - CO32-
SYNONYMS - CO3-2
SYNONYMS - carbonate
//
UNIQUE-ID - S2O3
TYPES - Anions
COMMON-NAME - thiosulfate
ATOM-CHARGES - (4 -1)
ATOM-CHARGES - (3 -1)
CHARGE - -2
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 2)
DBLINKS - (LIGAND-CPD "C00320" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 112.118
MONOISOTOPIC-MW - 113.9445353105
SMILES - S(=O)([O-])([S-])=O
SYNONYMS - S2O3
SYNONYMS - S2O32-
SYNONYMS - S2O3-2
SYSTEMATIC-NAME - trioxothiosulfate(2-)
//
UNIQUE-ID - SUPER-OXIDE
TYPES - Radicals
TYPES - Anions
COMMON-NAME - O2-
ATOM-CHARGES - (2 -1)
CHARGE - -1
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00704" NIL |keseler| 3341779775 NIL NIL)
MOLECULAR-WEIGHT - 31.999
MONOISOTOPIC-MW - 31.9898292442
SMILES - O=[O-]
SYNONYMS - Superoxide anion
SYNONYMS - peroxide radical
SYNONYMS - O2(.-)
SYNONYMS - superoxide
//
UNIQUE-ID - SO3
TYPES - Anions
COMMON-NAME - sulfite
ATOM-CHARGES - (3 -1)
ATOM-CHARGES - (2 -1)
CHARGE - -2
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "7782-99-2" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00094" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 80.058
MONOISOTOPIC-MW - 81.9724646205
SMILES - S([O-])([O-])=O
SYNONYMS - HSO3-
SYNONYMS - HSO3
SYNONYMS - bisulfite
SYNONYMS - SO3
SYNONYMS - SO3-2
SYSTEMATIC-NAME - trioxosulfate(2-)
//
UNIQUE-ID - ARSENATE
TYPES - Anions
COMMON-NAME - arsenate
ATOM-CHARGES - (4 -1)
ATOM-CHARGES - (3 -1)
CHARGE - -3
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (AS 1)
DBLINKS - (CHEBI "48597" NIL |taltman| 3452362962 NIL NIL)
DBLINKS - (PUBCHEM "233" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (CAS "7778-39-4" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C01478" NIL |kr| 3346617699 NIL NIL)
INCHI - InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2
MOLECULAR-WEIGHT - 139.927
MONOISOTOPIC-MW - 141.92472998469998
SMILES - O=[As](O)([O-])[O-]
SYNONYMS - inorganic arsenate
SYNONYMS - orthoarsenate
SYNONYMS - AsO43-
//
UNIQUE-ID - NITRATE
TYPES - Anions
COMMON-NAME - NO3-
ATOM-CHARGES - (4 -1)
ATOM-CHARGES - (3 -1)
ATOM-CHARGES - (1 1)
CHARGE - -1
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00244" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "14797-55-8")
MOLECULAR-WEIGHT - 62.005
MONOISOTOPIC-MW - 64.0034679357
SMILES - [N+](=O)([O-])[O-]
SYNONYMS - NO3
SYNONYMS - nitrate
//
UNIQUE-ID - NITRITE
TYPES - Anions
COMMON-NAME - nitrite
ATOM-CHARGES - (2 -1)
CHARGE - -1
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "7697-37-2" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00088" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "14797-65-0")
MOLECULAR-WEIGHT - 46.005
MONOISOTOPIC-MW - 47.0007282815
SMILES - N([O-])=O
SYNONYMS - NO2
SYNONYMS - NO2-
//
UNIQUE-ID - SULFATE
TYPES - Anions
COMMON-NAME - sulfate
ATOM-CHARGES - (4 -1)
ATOM-CHARGES - (3 -1)
CHARGE - -2
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "7664-93-9" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00059" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "14808-79-8")
MOLECULAR-WEIGHT - 96.058
MONOISOTOPIC-MW - 97.96737924259999
SMILES - O=S(=O)([O-])[O-]
SYNONYMS - sulphate
SYNONYMS - SO4-2
SYNONYMS - SO42-
SYNONYMS - SO4--
SYSTEMATIC-NAME - tetraoxosulfate(2-)
//
UNIQUE-ID - CL-
TYPES - Anions
COMMON-NAME - chloride
ATOM-CHARGES - (1 -1)
CHARGE - -1
CHEMICAL-FORMULA - (CL 1)
DBLINKS - (LIGAND-CPD "C00115" NIL |taltman| 3452530719 NIL NIL)
DBLINKS - (CHEBI "17996" NIL |taltman| 3452363450 NIL NIL)
DBLINKS - (PUBCHEM "312" NIL |taltman| 3448034169 NIL NIL)
INCHI - InChI=1S/ClH/h1H/p-1
MOLECULAR-WEIGHT - 35.453
MONOISOTOPIC-MW - 34.96885271
SMILES - [Cl-]
SYNONYMS - chloride ion
SYNONYMS - Cl-
//
UNIQUE-ID - Pi
TYPES - Phosphates
COMMON-NAME - phosphate
ATOM-CHARGES - (4 -1)
ATOM-CHARGES - (3 -1)
ATOM-CHARGES - (2 -1)
CHARGE - -3
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00009" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "14265-44-2")
MOLECULAR-WEIGHT - 94.971
MONOISOTOPIC-MW - 97.9768950947
SMILES - P([O-])([O-])([O-])=O
SYNONYMS - inorganic phosphate
SYNONYMS - phosphate-inorganic
SYNONYMS - Pi
SYNONYMS - orthophosphate
SYNONYMS - PO43-
SYNONYMS - HPO42-
SYNONYMS - HPO4-2
//
UNIQUE-ID - P3I
TYPES - Polyphosphates
COMMON-NAME - PPPi
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C03279" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "7758-29-4")
MOLECULAR-WEIGHT - 257.955
MONOISOTOPIC-MW - 257.9095559115
SMILES - OP(OP(=O)(OP(O)(=O)O)O)(O)=O
SYNONYMS - Inorganic triphosphate
SYNONYMS - tripolyphosphate
SYNONYMS - triphosphate
SYNONYMS - inorganic open chain tripolyphosphate
SYNONYMS - P3,i
//
UNIQUE-ID - PPI
TYPES - Polyphosphates
COMMON-NAME - diphosphate
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "09/03/2466" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00013" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "2466-09-3")
MOLECULAR-WEIGHT - 177.975
MONOISOTOPIC-MW - 177.9432255031
SMILES - O(P(O)(O)=O)P(=O)(O)O
SYNONYMS - diphosphate
SYNONYMS - PPi
SYNONYMS - PP
SYNONYMS - pyrophosphate
//
UNIQUE-ID - CH3-MALONATE-S-ALD
TYPES - CPD-12179
COMMON-NAME - methylmalonate-semialdehyde
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "6236-08-4")
MOLECULAR-WEIGHT - 102.09
MONOISOTOPIC-MW - 102.0316940589
SMILES - C(C(C=O)C)(=O)O
SYNONYMS - 2-methyl-3-oxopropanoate
SYNONYMS - CH3-malonate-S-ald
SYNONYMS - ch3-malonate-semialdehyde
//
UNIQUE-ID - CPD-318
TYPES - Radicals
COMMON-NAME - monodehydroascorbate
ATOM-CHARGES - (1 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 175.118
MONOISOTOPIC-MW - 176.0320879894
SMILES - [O-]c1(oc(c(c1O)O)C(CO)O)
//
UNIQUE-ID - NITRIC-OXIDE
TYPES - Radicals
COMMON-NAME - nitric oxide
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
COMMENT - In the vasculature, nitric oxide, which is the active moiety of the endothelium-derived relaxing factor,
/relaxes smooth muscle and inhibits platelet and leukocyte adhesion.
/Outside the vasculature, NO participates in the immunologic response to infection and serves as a
/neurotransmitter.
DBLINKS - (LIGAND-CPD "C00533" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "10102-43-9")
MOLECULAR-WEIGHT - 31.014
MONOISOTOPIC-MW - 31.005813659399998
SMILES - N=O
SYNONYMS - NO
SYNONYMS - nitrogen monoxide
SYNONYMS - nitrogen protoxide
//
UNIQUE-ID - BENZOSEMIQUINONE
TYPES - Benzosemiquinones
COMMON-NAME - benzosemiquinone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 110.112
MONOISOTOPIC-MW - 110.03677943679999
SMILES - O=C1(C=CC(O)C=C1)
SYNONYMS - p-benzosemiquinone
//
UNIQUE-ID - CPD-7037
TYPES - ORGANOSULFUR
COMMON-NAME - methionol
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM " 10448" NIL |caspi| 3346002987 NIL NIL)
MOLECULAR-WEIGHT - 106.182
MONOISOTOPIC-MW - 106.04523563309999
SMILES - C(CCO)SC
SYNONYMS - 3-methylthiopropanol
SYNONYMS - 3-methylmercapto-1-propanol
SYNONYMS - 3-hydroxypropyl methyl sulfide
SYNONYMS - γ-methylmercaptopropyl alcohol
SYNONYMS - 3-methylsulfanyl-1-propanol
//
UNIQUE-ID - CPD-7036
TYPES - ORGANOSULFUR
COMMON-NAME - 3-methylthiopropanal
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "18635" NIL |caspi| 3346002874 NIL NIL)
MOLECULAR-WEIGHT - 104.167
MONOISOTOPIC-MW - 104.02958556889999
SMILES - C(SC)CC=O
SYNONYMS - methional
SYNONYMS - 3-methylthiopropional
SYNONYMS - 3-methylthio-propionaldehyde
SYNONYMS - 3-methylsulfanyl-propanal
SYNONYMS - 3-methylmercapto-propionaldehyde
//
UNIQUE-ID - CPD-7670
TYPES - ORGANOSULFUR
COMMON-NAME - dimethylsulfide
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (S 1)
COMMENT - Flux of dimethylsulfide (DMS) from ocean surface waters is the predominant natural source of sulfur
/to the atmosphere |CITS: [17068264]|.
/Much of the DMS in ocean water is the result of microbial conversion of |FRAME: SS-DIMETHYL-BETA-PROPIOTHETIN| to DMS.
DBLINKS - (PUBCHEM "1068" NIL |caspi| 3359470972 NIL NIL)
DBLINKS - (LIGAND-CPD "C00580" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "75-18-3")
MOLECULAR-WEIGHT - 62.129
MONOISOTOPIC-MW - 62.0190208826
SMILES - CSC
SYNONYMS - reduced dimethyl sulfoxide
SYNONYMS - dimethyl sulphide
SYNONYMS - dimethylsulphide
SYNONYMS - DMS
SYNONYMS - dimethyl sulfide
//
UNIQUE-ID - CPD-397
TYPES - ORGANOSULFUR
COMMON-NAME - S-methyl-L-methionine
ATOM-CHARGES - (7 1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "4289-98-9" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C03172" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "4727-40-6")
MOLECULAR-WEIGHT - 164.242
MONOISOTOPIC-MW - 164.07452438880003
SMILES - NC(C(=O)O)CC[S+](C)C
SYNONYMS - S-methylmethionine
//
UNIQUE-ID - S-HYDROXYMETHYLGLUTATHIONE
TYPES - All-Glutathiones
COMMON-NAME - S-hydroxymethylglutathione
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 337.347
MONOISOTOPIC-MW - 337.0943706702
SMILES - NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O
SYNONYMS - glycine, N-(N-L-γ-S-(hydroxymethyl)-L-cysteinyl)-
SYNONYMS - HMGSH
SYNONYMS - HM-GSH
SYNONYMS - GS-CH2-OH
SYNONYMS - hydroxymethylglutathione
//
UNIQUE-ID - GLUTATHIONE
TYPES - All-Glutathiones
COMMON-NAME - glutathione
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00051" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "70-18-8")
MOLECULAR-WEIGHT - 307.321
MONOISOTOPIC-MW - 307.0838059839
SMILES - NC(C(=O)O)CCC(NC(CS)C(NCC(=O)O)=O)=O
SYNONYMS - γ-L-glutamyl-L-cysteinyl-glycine
SYNONYMS - glutathione red
SYNONYMS - GSH
SYNONYMS - reduced glutathione
SYSTEMATIC-NAME - glycine, N-(N-L-gamma-glutamyl-L-cysteinyl)-
//
UNIQUE-ID - THZ
TYPES - Thiazoles
COMMON-NAME - 4-methyl-5-(β-hydroxyethyl)thiazole
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C04294" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "137-00-8")
MOLECULAR-WEIGHT - 143.203
MONOISOTOPIC-MW - 143.0404846062
SMILES - c1(c(ncs1)C)CCO
SYNONYMS - 4-methyl-5-(2-hydroxyethyl)-thiazole
SYNONYMS - THZ
SYNONYMS - 5-(2-Hydroxyethyl)-4-methylthiazole
SYNONYMS - HET
//
UNIQUE-ID - THZ-P
TYPES - Thiazoles
COMMON-NAME - 4-methyl-5-(β-hydroxyethyl)thiazole phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C04327" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 223.183
MONOISOTOPIC-MW - 223.00681501460002
SMILES - c1(c(ncs1)C)CCOP(O)(O)=O
SYNONYMS - 4-4-methyl-5-(2-phosphonooxyethyl)-thiazole
SYNONYMS - 4-methyl-5-(2-phosphoethyl)-thiazole
SYNONYMS - THZ-P
SYNONYMS - 4-Methyl-5-(2-phosphono-oxyethyl)-thiazole
//
UNIQUE-ID - CPD-239
TYPES - Thiols
COMMON-NAME - cysteamine
ATOM-CHARGES - (4 1)
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "3799953" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C01678" NIL |kr| 3410284649 NIL NIL)
DBLINKS - (CAS "60-23-1")
INCHI - InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1
MOLECULAR-WEIGHT - 78.152
MONOISOTOPIC-MW - 77.0299199199
SMILES - SCC[N+]
SYNONYMS - 2-aminoethanethiol
SYNONYMS - β-aminoethanethiol
SYNONYMS - β-mercaptoethylamine
SYNONYMS - mercaptamine
SYNONYMS - thioethanolamine
//
UNIQUE-ID - CPD-7671
TYPES - Thiols
COMMON-NAME - methanethiol
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "878" NIL |caspi| 3359471557 NIL NIL)
MOLECULAR-WEIGHT - 48.103
MONOISOTOPIC-MW - 48.0033708184
SMILES - CS
SYNONYMS - methyl-mercaptan
SYNONYMS - methanethiol
SYNONYMS - methylmercaptan
SYNONYMS - mercaptomethane
SYNONYMS - thiomethane
SYNONYMS - methyl sulfhydrate
SYNONYMS - thiomethyl alcohol
//
UNIQUE-ID - HSCN
TYPES - Perthiols
COMMON-NAME - thiocyanate
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 1)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "463-56-9" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C01755" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 59.086
MONOISOTOPIC-MW - 58.9829697273
SMILES - [H]SC#N
SYNONYMS - thiocyanic acid
SYNONYMS - thiocyanate
SYNONYMS - hydrogen thiocyanate
//
UNIQUE-ID - CPD-7618
TYPES - Acids
COMMON-NAME - nerolate
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 168.235
MONOISOTOPIC-MW - 168.1150297578
SMILES - CC(=CCCC(=CC(=O)O)C)C
SYNONYMS - nerolic acid
SYNONYMS - geranic acid
SYNONYMS - 3,7-dimethyl-2,6-octadienoic acid
SYNONYMS - neric acid
//
UNIQUE-ID - 2-2-METHYLTHIOETHYLMALIC-ACID
TYPES - All-Carboxy-Acids
COMMON-NAME - 2-(2'-methylthio)ethylmalic-acid
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 208.229
MONOISOTOPIC-MW - 208.0405441857
SMILES - CSCCC(CC(O)=O)(O)C(=O)O
//
UNIQUE-ID - 3-2-METHYLTHIOETHYLMALIC-ACID
TYPES - All-Carboxy-Acids
COMMON-NAME - 3-(2'-methylthio)ethylmalic-acid
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 208.229
MONOISOTOPIC-MW - 208.0405441857
SMILES - OC(C(C(CCSC)C(=O)O)O)=O
//
UNIQUE-ID - OCTADEC-9-ENE-118-DIOIC-ACID
TYPES - Alpha-omega-dicarboxylates
COMMON-NAME - octadec-9-ene-1,18-dioic-acid
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 312.448
MONOISOTOPIC-MW - 312.2300595156
SMILES - C(C=CCCCCCCCC(=O)O)CCCCCCC(=O)O
//
UNIQUE-ID - SUC
TYPES - C4-dicarboxylates
COMMON-NAME - succinate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00042" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "110-15-6")
MOLECULAR-WEIGHT - 118.089
MONOISOTOPIC-MW - 118.026608681
SMILES - O=C(CCC(O)=O)O
SYNONYMS - succinic acid
SYNONYMS - suc
SYNONYMS - succ
SYNONYMS - butanedioic acid
SYNONYMS - ethylenesuccinic acid
//
UNIQUE-ID - L-ASPARTATE
TYPES - Amino-Acids-20
TYPES - C4-dicarboxylates
TYPES - L-Amino-Acids
TYPES - Negatively-charged-polar-amino-acids
COMMON-NAME - L-aspartate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00049" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "56-84-8")
MOLECULAR-WEIGHT - 133.104
MONOISOTOPIC-MW - 133.0375077183
SMILES - C(N)(C(=O)O)CC(=O)O
SYNONYMS - L-aspartic acid
SYNONYMS - aspartic acid
SYNONYMS - D
SYNONYMS - aspartate
SYNONYMS - asp
//
UNIQUE-ID - FUM
TYPES - C4-dicarboxylates
COMMON-NAME - fumarate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00122" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "110-17-8")
MOLECULAR-WEIGHT - 116.073
MONOISOTOPIC-MW - 116.0109586168
SMILES - OC(C=CC(=O)O)=O
SYNONYMS - fum
SYNONYMS - fumaric acid
//
UNIQUE-ID - MAL
TYPES - RS-Malate
COMMON-NAME - malate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "97-67-6" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00149" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00497" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "6915-15-7")
MOLECULAR-WEIGHT - 134.088
MONOISOTOPIC-MW - 134.0215233031
SMILES - C(CC(C(=O)O)O)(O)=O
SYNONYMS - hydroxysuccinic acid
SYNONYMS - hydroxybutanedioic acid
SYNONYMS - malic acid
SYNONYMS - L-mal
SYNONYMS - mal
SYNONYMS - L-malate
SYNONYMS - (S)-malate
SYNONYMS - DL-malic acid
//
UNIQUE-ID - CPD-633
TYPES - Hydroxy-carboxylates
TYPES - Monocarboxylates
COMMON-NAME - 2,5-dihydroxybenzoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "490-79-9")
MOLECULAR-WEIGHT - 154.122
MONOISOTOPIC-MW - 154.026608681
SMILES - C(=O)(O)c1(c(O)ccc(O)c1)
SYNONYMS - Gentisic acid
SYNONYMS - Hydroquinonecarboxylic acid
SYNONYMS - Gentisate
//
UNIQUE-ID - GLUCONATE
TYPES - Monocarboxylates
COMMON-NAME - gluconate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C00257" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "526-95-4")
MOLECULAR-WEIGHT - 196.157
MONOISOTOPIC-MW - 196.0583027399
PKA1 - 3.6
SMILES - OC(C([H])(C([H])(O)C(O)([H])C(O)(CO)[H])O)=O
SYNONYMS - D-gluconate
SYNONYMS - D-gluconoate
SYNONYMS - gluconic acid
SYNONYMS - D-gluconic acid
SYNONYMS - dextronic acid
SYNONYMS - aldonic acid
SYNONYMS - maltonic acid
//
UNIQUE-ID - D-MANNONATE
TYPES - Carboxylates
COMMON-NAME - D-mannonate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (LIGAND-CPD "C00514" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 196.157
MONOISOTOPIC-MW - 196.0583027399
SMILES - O=C(C([H])(O)C(C(C(CO)(O)[H])(O)[H])([H])O)O
SYNONYMS - mannonate
//
UNIQUE-ID - CPD-8686
TYPES - Aldehydes
TYPES - Carboxylates
COMMON-NAME - 9-oxo-nonanoate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 172.224
MONOISOTOPIC-MW - 172.10994437989999
SMILES - C(C=O)CCCCCCC(=O)O
SYNONYMS - 9-oxo-nonanoic acid
//
UNIQUE-ID - ACET
TYPES - Carboxylates
COMMON-NAME - acetate
ATOM-CHARGES - (3 -1)
CHARGE - -1
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 3)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "64-19-7" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00033" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "c00033" NIL |kawakami| 3278885083 NIL NIL)
DBLINKS - (CAS "71-50-1")
MOLECULAR-WEIGHT - 59.044
MONOISOTOPIC-MW - 60.0211293726
SMILES - C(C)([O-])=O
SYNONYMS - acet
SYNONYMS - acetic acid
SYNONYMS - ethanoic acid
//
UNIQUE-ID - CPD-195
TYPES - Medium-chain-fatty-acids
TYPES - Saturated-Fatty-Acids
COMMON-NAME - octanoate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C06423" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (NCI "5024")
DBLINKS - (CAS "124-07-2")
MOLECULAR-WEIGHT - 144.213
MONOISOTOPIC-MW - 144.1150297578
SMILES - C(CC(O)=O)CCCCC
SYNONYMS - octanoate (n-C8:0)
SYNONYMS - C-8 acid
SYNONYMS - n-caprylic acid
SYNONYMS - caprylic acid
SYNONYMS - capryloate
SYNONYMS - 1-heptanecarboxylic acid
SYNONYMS - neo-fat 8
SYNONYMS - octanoic acid
SYNONYMS - n-octanoic acid
SYNONYMS - n-octic acid
SYNONYMS - octoic acid
SYNONYMS - n-octylic acid
//
UNIQUE-ID - CPD-7619
TYPES - Medium-chain-fatty-acids
TYPES - Saturated-Fatty-Acids
COMMON-NAME - heptanoate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 130.186
MONOISOTOPIC-MW - 130.0993796936
SMILES - CCCCCCC(=O)O
SYNONYMS - heptanoic acid
SYNONYMS - enanthic acid
SYNONYMS - oenanthylic acid
//
UNIQUE-ID - 12-OXO-TRANS-10-DODECENOATE
TYPES - Unsaturated-Fatty-Acids
TYPES - Medium-chain-fatty-acids
COMMON-NAME - 12-oxo-trans-10-dodecenoate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 212.288
MONOISOTOPIC-MW - 212.1412445083
SMILES - C(CCCC(=O)O)CCCCC=CC=O
SYNONYMS - traumatin
//
UNIQUE-ID - 12-OXO-CIS-9-DODECENOATE
TYPES - Unsaturated-Fatty-Acids
TYPES - Medium-chain-fatty-acids
COMMON-NAME - 12-oxo-cis-9-dodecenoate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "543432" NIL |hopkinso| 3324399001 NIL NIL)
MOLECULAR-WEIGHT - 212.288
MONOISOTOPIC-MW - 212.1412445083
SMILES - C(=O)CC=CCCCCCCCC(=O)O
SYNONYMS - 12-oxo-c-9-dodecenoate
//
UNIQUE-ID - 13-HYDROPEROXYOCTADECA-911-DIENOATE
TYPES - Unsaturated-Fatty-Acids
TYPES - Hydroperoxy-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 13-HPOD
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 312.448
MONOISOTOPIC-MW - 312.2300595156
SMILES - CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
SYNONYMS - (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate
SYNONYMS - 13(S)-hydroperoxyoctadeca-9,11-dienoate
//
UNIQUE-ID - CPD-725
TYPES - Unsaturated-Fatty-Acids
TYPES - Hydroperoxy-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 13-HPOT
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 310.433
MONOISOTOPIC-MW - 310.2144094514
SMILES - C(CCCCCCC(O)=O)C=CC=CC(CC=CCC)OO
SYNONYMS - 13(S)-hydroperoxylinolenic acid
SYNONYMS - hydroperoxylinolenic acid
SYNONYMS - 13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid
SYNONYMS - 13(S)-hydroperoxylinolenate
//
UNIQUE-ID - BUTYRIC_ACID
TYPES - Short-chain-fatty-acids
TYPES - Saturated-Fatty-Acids
COMMON-NAME - butyrate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00246" NIL |kawakami| 3278884737 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0035" NIL |kawakami| 3278884659 NIL NIL)
DBLINKS - (CAS "107-92-6")
MOLECULAR-WEIGHT - 88.106
MONOISOTOPIC-MW - 88.05242950099999
SMILES - C(=O)(CCC)O
SYNONYMS - Butyrate (n-C4:0)
SYNONYMS - 2-butanoate
SYNONYMS - butyric acid
SYNONYMS - butanoic acid
SYNONYMS - ethylacetic acid
SYNONYMS - butanoate
SYNONYMS - 1-propanecarboxylic acid
SYNONYMS - propylformic acid
//
UNIQUE-ID - 18-HYDROXYOLEATE
TYPES - OMEGA-HYDROXY-FATTY-ACID
COMMON-NAME - 18-hydroxyoleate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 298.465
MONOISOTOPIC-MW - 298.2507949577
SMILES - C(O)CCCCCCCC=CCCCCCCCC(O)=O
SYNONYMS - 18-hydroxyoctadec-9-enoic acid
//
UNIQUE-ID - 16-HYDROXYPALMITATE
TYPES - OMEGA-HYDROXY-FATTY-ACID
COMMON-NAME - 16-hydroxypalmitate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 272.427
MONOISOTOPIC-MW - 272.2351448935
SMILES - C(CCCCCCCCCCCC(O)=O)CCCO
//
UNIQUE-ID - 91018-TRIHYDROXYSTEARATE
TYPES - OMEGA-HYDROXY-FATTY-ACID
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 9,10,18-trihydroxystearate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 36)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 332.479
MONOISOTOPIC-MW - 332.2562742661
SMILES - C(CC(C(CCCCCCCCO)O)O)CCCCCC(O)=O
//
UNIQUE-ID - PALMITATE
TYPES - Saturated-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - palmitate
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00249" NIL |keseler| 3342470915 NIL NIL)
DBLINKS - (PUBCHEM "985" NIL |keseler| 3342470915 NIL NIL)
DBLINKS - (CAS "57-10-3")
MOLECULAR-WEIGHT - 256.428
MONOISOTOPIC-MW - 256.2402302714
SMILES - C(CCCCCCCCC(=O)O)CCCCCC
SYNONYMS - Hexadecanoate (n-C16:0)
SYNONYMS - palmitic acid
SYNONYMS - hexadecanoate
//
UNIQUE-ID - 18-OXOOLEATE
TYPES - OMEGA-ALDEHYDE-FATTY-ACID
COMMON-NAME - 18-oxooleate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 296.449
MONOISOTOPIC-MW - 296.2351448935
SMILES - C(C=CCCCCCCCC=O)CCCCCCC(=O)O
SYNONYMS - 18-oxooctadec-9-enoic acid
//
UNIQUE-ID - CPD-729
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 12-oxo-cis-10,15-phytodienoate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 292.417
MONOISOTOPIC-MW - 292.20384476510003
SMILES - C1(C(CCCCCCCC(O)=O)C(CC=CCC)C(=O)C=1)
SYNONYMS - 12-oxo-cis-10,15-phytodienoic acid
SYNONYMS - oxophytodienoic acid
SYNONYMS - (15Z)-12-oxophyto-10,15-dienoate
SYNONYMS - 12-oxo-phytodienoic acid
//
UNIQUE-ID - CPD-728
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 12,13(S)-epoxylinolenate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 28)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 292.417
MONOISOTOPIC-MW - 292.20384476510003
SMILES - C(=CCC1(OC1=CC=CCCCCCCCC(=O)O))CC
SYNONYMS - 12,13(S)-epoxylinolenic acid
SYNONYMS - epoxylinolenic acid
SYNONYMS - 12,13-epoxy-octadecatrienoic acid
SYNONYMS - (9Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate
//
UNIQUE-ID - LINOLENIC_ACID
TYPES - Unsaturated-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - linolenate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "463-40-1")
MOLECULAR-WEIGHT - 278.434
MONOISOTOPIC-MW - 278.2245802072
SMILES - C(CCCC(=O)O)CCCC=CCC=CCC=CCC
SYNONYMS - linolenic acid
SYNONYMS - (9,12,15)-linolenic acid
SYNONYMS - α-linolenic acid
SYNONYMS - 9Z,12Z,15Z-octadecatrienoate
SYNONYMS - 9Z,12Z,15Z-octadecatrienoic acid
SYNONYMS - (9,12,15)-linolenate
//
UNIQUE-ID - LINOLEIC_ACID
TYPES - Unsaturated-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - linoleate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (NCI "281243")
DBLINKS - (CAS "60-33-3")
MOLECULAR-WEIGHT - 280.45
MONOISOTOPIC-MW - 280.2402302714
SMILES - OC(=O)CCCCCCCC=CCC=CCCCCC
SYNONYMS - cis,cis-9,12-octadecadienoate
SYNONYMS - 9-cis,12-cis-octadecadienoate
SYNONYMS - linoleic acid
SYNONYMS - linoleate
SYNONYMS - 9,12-linoleic acid
SYNONYMS - (9Z,12Z)-octadeca-9,12-dienoate
SYSTEMATIC-NAME - (Z,Z)-9,12-Octadecadienoic acid
//
UNIQUE-ID - OLEATE-CPD
TYPES - Unsaturated-Fatty-Acids
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - oleate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 2)
COMMENT - Oleate is an unsaturated fatty acid found in plant and animal oils and fats;
/It is an important ingredient of olive oil, and is used for making soap, cosmetics and other products.
DBLINKS - (PUBCHEM "445639" NIL |keseler| 3342473037 NIL NIL)
DBLINKS - (LIGAND-CPD "C00712" NIL |keseler| 3342473037 NIL NIL)
DBLINKS - (CAS "112-80-1")
MOLECULAR-WEIGHT - 282.465
MONOISOTOPIC-MW - 282.2558803356
SMILES - C(CCC=CCCCCCCCC)CCCCC(O)=O
SYNONYMS - octadecenoate (n-C18:1)
SYNONYMS - oleic acid
SYNONYMS - 9-octadecenoic acid
//
UNIQUE-ID - CPD-730
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 30)
CHEMICAL-FORMULA - (O 3)
MOLECULAR-WEIGHT - 294.433
MONOISOTOPIC-MW - 294.2194948293
SMILES - C(C(O)=O)CCCCCCC1(CCC(=O)C(CC=CCC)1)
SYNONYMS - 3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoic acid
SYNONYMS - oxopentenyl-cyclopentane-octanoic acid
SYNONYMS - 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate
//
UNIQUE-ID - 910-EPOXY-18-HYDROXYSTEARATE
TYPES - Long-Chain-Fatty-Acids
COMMON-NAME - 9,10-epoxy-18-hydroxystearate
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 34)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 314.464
MONOISOTOPIC-MW - 314.2457095798
SMILES - C(CCCCCC1(C(O1)CCCCCCCCO))CC(=O)O
//
UNIQUE-ID - ARACHIDONIC_ACID
TYPES - Long-Chain-Fatty-Acids
TYPES - Unsaturated-Fatty-Acids
COMMON-NAME - arachidonate
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "506-32-1")
MOLECULAR-WEIGHT - 304.472
MONOISOTOPIC-MW - 304.2402302714
SMILES - C(CCC=CCC=CCC=CCC=CCCCCC)C(O)=O
SYNONYMS - 5,8,11,14-icosatetraenoate
SYNONYMS - arachidonic acid
SYNONYMS - arachidonate
//
UNIQUE-ID - D-LACTATE
TYPES - Lactate
COMMON-NAME - D-lactate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00256" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "10326-41-7")
MOLECULAR-WEIGHT - 90.079
MONOISOTOPIC-MW - 90.0316940589
SMILES - C(C(C)O)(=O)O
SYNONYMS - (R)-2-hydroxypropanate
SYNONYMS - (R)-lactate
SYNONYMS - lactate
//
UNIQUE-ID - L-LACTATE
TYPES - Lactate
COMMON-NAME - L-lactate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
COMMENT - Lactate, or 2-hydroxypropanoate, was discovered in 1780 by a Swedish chemist, Scheele,
/who isolated it from sour milk. It is the simplest hydroxycarboxylic acid and exists as 2 stereoisomers.
/Lactate has a pK of 3.86 and dissociates freely at physiological pH, yielding a lactate ion:lactic acid ratio
/of 3000:1|CITS: [15987839]|.
DBLINKS - (CAS "79-33-4" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00186" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 90.079
MONOISOTOPIC-MW - 90.0316940589
SMILES - O=C(C(O)C)O
SYNONYMS - lactic acid
SYNONYMS - L(+)-lactate
SYNONYMS - (S)-lactate
SYNONYMS - L-lactate
SYNONYMS - lactasol
SYNONYMS - lac
SYNONYMS - 2-hydroxypropanoic acid
SYNONYMS - 2-hydroxypropionic acid
//
UNIQUE-ID - THREO-DS-ISO-CITRATE
TYPES - Isocitrate
COMMON-NAME - isocitrate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 7)
DBLINKS - (CAS "30810-51-6" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00311" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "320-77-4")
MOLECULAR-WEIGHT - 192.125
MONOISOTOPIC-MW - 192.0270026115
SMILES - O=C(C(C(C(O)=O)CC(=O)O)O)O
SYNONYMS - isocitric acid
SYNONYMS - D-isocitrate
SYNONYMS - threo-Ds-isocitrate
SYNONYMS - I-CIT
SYSTEMATIC-NAME - pentaric acid, 3-carboxy-2,3-dideoxy-
//
UNIQUE-ID - PYRUVATE
TYPES - 2-Oxo-Acids
COMMON-NAME - pyruvate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00022" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "127-17-3")
DBLINKS - (LIGAND-CPD "c00022" NIL |kawakami| 3278871674 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0159" NIL |kawakami| 3278871244 NIL NIL)
MOLECULAR-WEIGHT - 88.063
MONOISOTOPIC-MW - 88.0160439947
SMILES - C(C(C)=O)(=O)O
SYNONYMS - alpha-ketopropionic acid
SYNONYMS - BTS
SYNONYMS - α-ketopropionic acid
SYNONYMS - acetylformic acid
SYNONYMS - pyroracemic acid
SYNONYMS - 2-oxopropanoic acid
SYNONYMS - pyruvic acid
SYNONYMS - 2-oxopropanoate
SYNONYMS - 2-oxo-propionic acid
//
UNIQUE-ID - GLYOX
TYPES - 2-Oxo-Acids
COMMON-NAME - glyoxylate
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00048" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "298-12-4")
MOLECULAR-WEIGHT - 74.036
MONOISOTOPIC-MW - 74.0003939305
SMILES - C(C([H])=O)(=O)O
SYNONYMS - glyoxalate
SYNONYMS - glyox
SYNONYMS - glyoxylic acid
//
UNIQUE-ID - 2-OXO-5-METHYLTHIOPENTANOIC-ACID
TYPES - 2-Oxo-Acids
COMMON-NAME - 2-oxo-5-methylthiopentanoic-acid
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 162.203
MONOISOTOPIC-MW - 162.03506487730002
SMILES - CSCCCC(=O)C(=O)O
SYNONYMS - 2-oxo-5-methylthiopentanoate
SYNONYMS - 5-methylthio-2-oxopentanoate
//
UNIQUE-ID - CPD-479
TYPES - 2-Oxo-Acids
COMMON-NAME - 2-oxo-4-methylthiobutanoate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 148.176
MONOISOTOPIC-MW - 148.0194148131
SMILES - C(CC(C(O)=O)=O)SC
SYNONYMS - 2-keto-4-methylthiobutyrate
SYNONYMS - 4-methylthio-2-oxobutanoate
SYNONYMS - α-keto-4-methylthiobutyrate
SYNONYMS - 4-methylthio-2-ketobutyrate
SYNONYMS - 4-methylthio-2-ketobutanoate
SYNONYMS - 4-methylthio-2-oxobutyrate
SYNONYMS - 2-ketomethiobutyrate
SYNONYMS - KMTB
SYNONYMS - α-ketomethiobutyrate
SYNONYMS - 2-keto-4-methylthiobutyric acid
SYNONYMS - α-ketomethiobutyric acid
SYNONYMS - α-keto-γ-methylthiobutyrate
SYNONYMS - α-keto-γ-methylthiobutyric acid
SYNONYMS - 2-oxo-4-methylthiobutanoic acid
//
UNIQUE-ID - 2-OXOBUTANOATE
TYPES - 2-Oxo-Acids
COMMON-NAME - 2-oxobutanoate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00109" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "600-18-0")
MOLECULAR-WEIGHT - 102.09
MONOISOTOPIC-MW - 102.0316940589
SMILES - O=C(CC)C(O)=O
SYNONYMS - 2-oxobutyrate
SYNONYMS - 2-ketobutyrate
SYNONYMS - 2-oxobutyric acid
SYNONYMS - α-oxobutyric acid
SYNONYMS - α-ketobutyrate
SYNONYMS - α-ketobutyric acid
SYNONYMS - 2-oxo-butyrate
SYNONYMS - 2-keto-butyrate
SYNONYMS - 2-ketobutyric acid
SYSTEMATIC-NAME - 2-oxobutanoic acid
//
UNIQUE-ID - P-HYDROXY-PHENYLPYRUVATE
TYPES - Aromatic-Oxoacids
COMMON-NAME - p-hydroxyphenylpyruvate
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "156-39-8")
DBLINKS - (PUBCHEM "979" NIL |keseler| 3342477624 NIL NIL)
DBLINKS - (LIGAND-CPD "C01179" NIL |keseler| 3342477624 NIL NIL)
MOLECULAR-WEIGHT - 180.16
MONOISOTOPIC-MW - 180.0422587452
SMILES - O=C(O)C(=O)Cc1(ccc(O)cc1)
SYNONYMS - p-hydroxyphenylpyruvic acid
SYNONYMS - 3-(4-hydroxyphenyl)pyruvate
SYNONYMS - hydroxyphenylpyruvate
SYNONYMS - 4-hydroxyphenylpyruvate
//
UNIQUE-ID - D-ALA-D-ALA
TYPES - DIPEPTIDES
COMMON-NAME - D-alanyl-D-alanine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00993" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "923-16-0")
MOLECULAR-WEIGHT - 160.172
MONOISOTOPIC-MW - 160.0847922619
SMILES - CC(N)C(=O)NC(C)C(=O)O
//
UNIQUE-ID - CPD-5682
TYPES - Aldehydes-Or-Ketones
COMMON-NAME - D,L-malic semialdehyde
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 118.089
MONOISOTOPIC-MW - 118.026608681
SMILES - O=CC(O)CC(=O)O
//
UNIQUE-ID - CPD-8685
TYPES - Aldehydes
COMMON-NAME - (3Z,6Z)-nonadienal
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 138.209
MONOISOTOPIC-MW - 138.10446507150002
SMILES - CCC=CCC=CCC=O
//
UNIQUE-ID - CPD-8684
TYPES - Aldehydes
COMMON-NAME - (3Z)-nonenal
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 140.225
MONOISOTOPIC-MW - 140.1201151357
SMILES - CCCCCC=CCC=O
//
UNIQUE-ID - CIS-3-HEXENAL
TYPES - Aldehydes
COMMON-NAME - cis-3-hexenal
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "6789-80-6")
MOLECULAR-WEIGHT - 98.144
MONOISOTOPIC-MW - 98.0731649431
SMILES - C(C=CCC=O)C
//
UNIQUE-ID - HEXANAL
TYPES - n-Alkanals
COMMON-NAME - hexanal
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "66-25-1")
MOLECULAR-WEIGHT - 100.16
MONOISOTOPIC-MW - 100.0888150073
SMILES - C(CCCC([H])=O)C
//
UNIQUE-ID - CPD-7620
TYPES - n-Alkanals
COMMON-NAME - heptaldehyde
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 114.187
MONOISOTOPIC-MW - 114.1044650715
SMILES - CCCCCCC=O
SYNONYMS - heptanal
SYNONYMS - enanthal
//
UNIQUE-ID - FORMALDEHYDE
TYPES - n-Alkanals
COMMON-NAME - formaldehyde
CHEMICAL-FORMULA - (C 1)
CHEMICAL-FORMULA - (H 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00067" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "50-00-0")
MOLECULAR-WEIGHT - 30.026
MONOISOTOPIC-MW - 30.0105646863
SMILES - O=C([H])[H]
SYNONYMS - formalin
SYNONYMS - methanal
SYNONYMS - formol
//
UNIQUE-ID - ACETALD
TYPES - n-Alkanals
COMMON-NAME - acetaldehyde
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00084" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0160" NIL |kawakami| 3278871808 NIL NIL)
DBLINKS - (LIGAND-CPD "c00084" NIL |kawakami| 3278871808 NIL NIL)
DBLINKS - (CAS "75-07-0")
MOLECULAR-WEIGHT - 44.053
MONOISOTOPIC-MW - 44.026214750499996
SMILES - O=C([H])C
SYNONYMS - acetic aldehyde
SYNONYMS - ethanal
SYNONYMS - aldehyde
SYNONYMS - ethyl aldehyde
//
UNIQUE-ID - CPD-7000
TYPES - n-Alkanals
COMMON-NAME - isobutanal
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
MOLECULAR-WEIGHT - 72.107
MONOISOTOPIC-MW - 72.0575148789
SMILES - CC(C)C=O
SYNONYMS - isobutyraldehyde
//
UNIQUE-ID - CPD-371
TYPES - n-Alkanals
COMMON-NAME - 1-octanal
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "124-13-0")
MOLECULAR-WEIGHT - 128.214
MONOISOTOPIC-MW - 128.1201151357
SMILES - [H]C(CCCCCCC)=O
SYNONYMS - 1-Caprylaldehyde
SYNONYMS - 1-Octylaldehyde
SYNONYMS - 1-Octaldehyde
//
UNIQUE-ID - BUTANAL
TYPES - n-Alkanals
COMMON-NAME - butyraldehyde
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CHEBI "15743" NIL |taltman| 3452363488 NIL NIL)
DBLINKS - (PUBCHEM "261" NIL |taltman| 3448034169 NIL NIL)
DBLINKS - (LIGAND-CPD "C01412" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "123-72-8")
INCHI - InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
MOLECULAR-WEIGHT - 72.107
MONOISOTOPIC-MW - 72.0575148789
SMILES - O=CCCC
SYNONYMS - 1-butanal
SYNONYMS - butanal
SYNONYMS - n-butyraldehyde
SYSTEMATIC-NAME - butanal
//
UNIQUE-ID - METHYL-GLYOXAL
TYPES - Ketals
COMMON-NAME - methylglyoxal
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (O 2)
COMMENT - Methylglyoxal is the aldehyde form of |FRAME: PYRUVATE|.
/It is both an aldehyde and a ketone, or a ketal.
/
/Methylglyoxal is produced in small amounts during glycolysis, by the enzyme
/|FRAME:METHGLYSYN-CPLX| that converts |FRAME:DIHYDROXY-ACETONE-PHOSPHATE| to
/methylglyoxal.
/It is also a byproduct of fatty acid metabolism (via |FRAME:ACETONE|) and of protein metabolism
/(via |FRAME:AMINO-ACETONE|, which is formed by the degradation of |FRAME: THR|).
/
/|FRAME: METHYL-GLYOXAL| is highly toxic, and is detoxified by several pathways (see
/|FRAME:Methylglyoxal-Detoxification|).
DBLINKS - (LIGAND-CPD "C00546" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "78-98-8")
MOLECULAR-WEIGHT - 72.063
MONOISOTOPIC-MW - 72.0211293726
SMILES - O=C(C=O)C
SYNONYMS - oxopropanal
SYNONYMS - acetylformaldehyde
SYNONYMS - pyruvic aldehyde
SYNONYMS - pyruvaldehyde
SYNONYMS - methyl-glyoxal
SYNONYMS - 2-oxo-propanal
//
UNIQUE-ID - TRANS-2-HEXENAL
TYPES - Alk-2-enals
COMMON-NAME - trans-2-hexenal
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (CAS "6728-26-3")
MOLECULAR-WEIGHT - 98.144
MONOISOTOPIC-MW - 98.0731649431
SMILES - C(C=CC=O)CC
//
UNIQUE-ID - LACTALD
TYPES - Lactaldehydes
COMMON-NAME - L-lactaldehyde
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00424" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "598-35-6")
MOLECULAR-WEIGHT - 74.079
MONOISOTOPIC-MW - 74.0367794368
SMILES - O=CC(C)O
SYNONYMS - lactaldehyde
SYNONYMS - (S)-lactaldehyde
SYNONYMS - L-lactaldehyde
SYNONYMS - lactald
//
UNIQUE-ID - ACETONE
TYPES - KETONE
COMMON-NAME - acetone
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00207" NIL |krieger| 3261332741 NIL NIL)
DBLINKS - (CAS "67-64-1")
MOLECULAR-WEIGHT - 58.08
MONOISOTOPIC-MW - 58.0418648147
SMILES - O=C(C)C
SYNONYMS - dimethylketone
SYNONYMS - 2-propanone
SYNONYMS - propanone
//
UNIQUE-ID - PQQ
TYPES - Quinones
COMMON-NAME - pyrroloquinoline quinone
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
DBLINKS - (CAS "72909-34-3" NIL |caspi| 3311603486 NIL NIL)
MOLECULAR-WEIGHT - 330.21
MONOISOTOPIC-MW - 330.01241517980003
SMILES - [H]n3(c(cc2(C(=O)C(=O)c1(nc(cc(C(=O)O)c1c23)C(=O)O)))C(=O)O)
SYNONYMS - PQQ
SYNONYMS - methoxatin
//
UNIQUE-ID - CPD-104
TYPES - Quinones
COMMON-NAME - reduced pyrroloquinoline-quinone
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
MOLECULAR-WEIGHT - 332.226
MONOISOTOPIC-MW - 332.028065244
SMILES - C(c1(n([H])c2(c3(c(c(c(c(c1)2)O)O)nc(cc(C(O)=O)3)C(=O)O))))(=O)O
SYNONYMS - PQQH2
//
UNIQUE-ID - CPD-6947
TYPES - Quinones
COMMON-NAME - demethylphylloquinone
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 436.676
MONOISOTOPIC-MW - 436.3341306566
SMILES - C(C=C(CCCC(CCCC(CCCC(C)C)C)C)C)C2(=CC(=O)C1(=C(C=CC=C1)C(=O)2))
SYNONYMS - 3-phytyl-1,4-naphtoquinone
//
UNIQUE-ID - ALPHA-TOCOPHEROL
TYPES - Vitamin-E
COMMON-NAME - α-tocopherol
CHEMICAL-FORMULA - (C 29)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (NCI "82623")
DBLINKS - (CAS "2074-53-5")
MOLECULAR-WEIGHT - 430.713
MONOISOTOPIC-MW - 430.3810808492
SMILES - CC2(C(=C(C(C)=C1(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC1=2))O)C)
//
UNIQUE-ID - BETA-TOCOPHEROL
TYPES - Vitamin-E
COMMON-NAME - β-tocopherol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(C(O1)=C(C)C=C(O)C=2C))
//
UNIQUE-ID - DELTA-TOCOPHEROL
TYPES - Vitamin-E
COMMON-NAME - δ-tocopherol
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 46)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 402.659
MONOISOTOPIC-MW - 402.34978072079997
SMILES - CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCC2(C(O1)=C(C)C=C(O)C=2))
//
UNIQUE-ID - GAMA-TOCOPHEROL
TYPES - Vitamin-E
COMMON-NAME - γ-tocopherol
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 48)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 416.686
MONOISOTOPIC-MW - 416.365430785
SMILES - c12(c(c(C)c(c(c1)O)C)OC(C)(CC2)CCCC(C)CCCC(CCCC(C)C)C)
//
UNIQUE-ID - GLC-D-LACTONE
TYPES - Gamma-lactones
COMMON-NAME - glucono-δ-lactone
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "90-80-2")
MOLECULAR-WEIGHT - 178.141
MONOISOTOPIC-MW - 178.0477380536
SMILES - C1(C(C(OC(C1O)=O)CO)O)O
SYNONYMS - gluconolactone
SYNONYMS - glucono-1,5-lactone
SYNONYMS - 1,5-gluconolactone
SYNONYMS - D-gluconolactone
SYNONYMS - D-glucono-1,5-lactone
SYNONYMS - δ-gluconolactone
SYNONYMS - D-glucono-δ-lactone
SYNONYMS - gluconic lactone
SYNONYMS - gluconic acid lactone
//
UNIQUE-ID - 2-METHYL-BUTYRYL-COA
TYPES - All-Coas
COMMON-NAME - S-2-methyl-butyryl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 851.652
MONOISOTOPIC-MW - 851.1727232444999
SMILES - C1(C(O)(C([H])(C([H])(COP(O)(=O)OP(O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(=O)C(C)CC)=O)O)=O)O1)OP(O)(=O)O)[H])(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - 2-methylbutyryl-CoA
SYNONYMS - α-methylbutyryl-CoA
SYNONYMS - α-methylbutanoyl-CoA
SYNONYMS - 2-methylbutanoyl-CoA
//
UNIQUE-ID - TIGLYL-COA
TYPES - All-Coas
COMMON-NAME - tiglyl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6247-62-7")
MOLECULAR-WEIGHT - 849.636
MONOISOTOPIC-MW - 849.1570731803
SMILES - C1(C(O)(C([H])(C(COP(=O)(O)OP(=O)(OCC(C)(C(C(NCCC(NCCSC(=O)C(=CC)C)=O)=O)O)C)O)([H])O1)OP(O)(=O)O)[H])(n3(cnc2(c(N)ncnc23)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - 2-methylbut-2-enoyl-CoA
SYNONYMS - trans-2-methylbut-2-enoyl-CoA
SYNONYMS - tigloyl-CoA
SYNONYMS - tiglyl-CoA
SYNONYMS - methylcrotonyl-CoA
SYSTEMATIC-NAME - Coenzyme A, S-(2-methyl-2-butenoate), (E)-
//
UNIQUE-ID - CAFFEOYL-COA
TYPES - All-Coas
COMMON-NAME - caffeoyl-CoA
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 929.679
MONOISOTOPIC-MW - 929.1469024244999
SMILES - N(C(=O)CCNC(=O)C(O)C(C)(COP(OP(=O)(OCC3([H])(C(C([H])(C([H])(n2(c1(c(c(N)ncn1)nc2)))O3)O)(OP(O)(=O)O)[H]))O)(=O)O)C)CCSC(=O)C=Cc4(ccc(O)c(c4)O)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - ACRYLYL-COA
TYPES - All-Coas
COMMON-NAME - acrylyl-CoA
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "5776-58-9")
MOLECULAR-WEIGHT - 821.582
MONOISOTOPIC-MW - 821.1257730519
SMILES - C1(C(O)([H])C([H])(C([H])(COP(O)(=O)OP(OCC(C)(C)C(C(=O)NCCC(=O)NCCSC(=O)C=C)O)(=O)O)O1)OP(O)(=O)O)(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - acryloyl-CoA
SYNONYMS - acryloyl-coenzyme A
SYNONYMS - acrylyl-CoA
//
UNIQUE-ID - SUC-COA
TYPES - All-Coas
COMMON-NAME - succinyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00091" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "604-98-8")
MOLECULAR-WEIGHT - 867.608
MONOISOTOPIC-MW - 867.1312523603
SMILES - C1(C(O)([H])C([H])(C([H])(COP(=O)(O)OP(OCC(C)(C)C(C(NCCC(=O)NCCSC(CCC(=O)O)=O)=O)O)(=O)O)O1)OP(O)(O)=O)(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - suc-coa
SYNONYMS - succ-coenzyme-A
SYNONYMS - succ-S-coenzyme-A
SYNONYMS - succinyl-S-coenzyme-A
SYNONYMS - succ-S-CoA
SYNONYMS - succinylcoenzyme-A
SYNONYMS - succ-CoA
SYNONYMS - suc-co-A
SYNONYMS - succinyl-S-CoA
SYSTEMATIC-NAME - Coenzyme A, S-(hydrogen butanedioate)
//
UNIQUE-ID - 3-METHYL-CROTONYL-COA
TYPES - All-Coas
COMMON-NAME - 3-methylcrotonyl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 849.636
MONOISOTOPIC-MW - 849.1570731803
SMILES - C1(C(O)(C([H])(C([H])(COP(=O)(O)OP(=O)(OCC(C)(C)C(C(NCCC(NCCSC(C=C(C)C)=O)=O)=O)O)O)O1)OP(O)(=O)O)[H])(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - β-methylcrotonoyl-CoA
SYNONYMS - 3-methylbut-2-enoyl-CoA
//
UNIQUE-ID - 3-HYDROXY-PROPIONYL-COA
TYPES - All-Coas
COMMON-NAME - 3-hydroxypropionyl-CoA
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 839.597
MONOISOTOPIC-MW - 839.1363377382
SMILES - n3(c(c1(c(n(cn1)C2(OC(C(C2O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(CCO)=O)=O)O)(C)C)(=O)O))nc3))N)
SUPERATOMS - COA-GROUP
SYNONYMS - 3-hydroxypropionyl-coenzyme A
SYNONYMS - 3-Hydroxypropanoyl-CoA
SYNONYMS - 3-Hydroxypropanoyl coenzymeA
//
UNIQUE-ID - ACETYL-COA
TYPES - All-Coas
COMMON-NAME - acetyl-CoA
CHEMICAL-FORMULA - (C 23)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "72-89-9")
DBLINKS - (UM-BBD-CPD "c0031" NIL |kawakami| 3278884159 NIL NIL)
DBLINKS - (LIGAND-CPD "C00024" NIL |kawakami| 3276028395 NIL NIL)
MOLECULAR-WEIGHT - 809.571
MONOISOTOPIC-MW - 809.1257730519
SMILES - C1(C([H])(O)C([H])(C([H])(COP(O)(=O)OP(O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(=O)C)=O)O)=O)O1)OP(O)(=O)O)(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - acetyl coenzyme-A
SYNONYMS - ac-CoA
SYNONYMS - acetylcoenzyme-A
SYNONYMS - acetyl-S-CoA
SYNONYMS - ac-S-CoA
//
UNIQUE-ID - OLEOYL-COA
TYPES - All-Coas
COMMON-NAME - oleoyl-CoA
CHEMICAL-FORMULA - (C 39)
CHEMICAL-FORMULA - (H 68)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 1031.984
MONOISOTOPIC-MW - 1031.3605240149
SMILES - CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(OP(=O)(O)O)1)n3(cnc2(c(N)ncnc23)))
//
UNIQUE-ID - L-CARNITINYL-COA
TYPES - All-Coas
COMMON-NAME - L-carnitinyl-CoA
ATOM-CHARGES - (23 1)
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (N 8)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 911.727
MONOISOTOPIC-MW - 911.2176620644
SMILES - C(C(O)CC(SCCNC(CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(OCC1(OC(C(O)C1OP(O)(O)=O)n3(cnc2(c(N)ncnc23))))(O)=O)=O)=O)[N+](C)(C)C
SUPERATOMS - COA-GROUP
SYNONYMS - L-carnityl-CoA
//
UNIQUE-ID - PROPIONYL-COA
TYPES - All-Coas
COMMON-NAME - propionyl-CoA
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00100" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "317-66-8")
MOLECULAR-WEIGHT - 823.598
MONOISOTOPIC-MW - 823.1414231161
SMILES - C1(C([H])(O)C([H])(C([H])(COP(O)(=O)OP(O)(=O)OCC(C)(C)C(C(NCCC(=O)NCCSC(=O)CC)=O)O)O1)OP(O)(=O)O)(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - propanoyl-CoA
SYNONYMS - propionyl-coenzyme A
//
UNIQUE-ID - ISOBUTYRYL-COA
TYPES - All-Coas
COMMON-NAME - isobutyryl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "15621-60-0")
MOLECULAR-WEIGHT - 837.625
MONOISOTOPIC-MW - 837.1570731803
SMILES - n1(c(c2(c(nc1)n(cn2)C3(OC(C(C3O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(C(C)C)=O)=O)O)(C)C)(=O)O)))N)
SUPERATOMS - COA-GROUP
SYNONYMS - 2-methylpropanoyl-CoA
SYNONYMS - isobutyryl-coenzyme A
SYNONYMS - 2-methylpropionyl-CoA
SYNONYMS - S-(2-methylpropanoyl)-CoA
//
UNIQUE-ID - 3-HYDROXY-3-METHYL-GLUTARYL-COA
TYPES - All-Coas
COMMON-NAME - 3-hydroxy-3-methyl-glutaryl-CoA
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "1553-55-5")
MOLECULAR-WEIGHT - 911.661
MONOISOTOPIC-MW - 911.1574671108
SMILES - C1(C([H])(O)C([H])(C([H])(COP(=O)(OP(O)(OCC(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)CC(=O)O)(C)C)=O)O)O1)OP(O)(=O)O)(n3(cnc2(c(N)ncnc23)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - (S)-3-hydroxy-3-methylglutaryl-CoA
SYNONYMS - HMG-CoA
SYNONYMS - hydroxymethylglutaryl-CoA
SYNONYMS - 3-hydroxy-3-methylglutaryl-coenzyme A
SYNONYMS - 3-Hydroxy-3-methylglutaryl-CoA
SYSTEMATIC-NAME - Coenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate)
//
UNIQUE-ID - CPD-208
TYPES - All-Coas
COMMON-NAME - malyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 883.607
MONOISOTOPIC-MW - 883.1261669823999
SMILES - n1(c(c2(c(nc1)n(cn2)C3(OC(C(C3O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(CC(C(O)=O)O)=O)=O)O)(C)C)(=O)O)))N)
SUPERATOMS - COA-GROUP
SYNONYMS - (3S)-3-Carboxy-3-hydroxypropionyl-CoA
SYNONYMS - (3S)-3-Carboxy-3-hydroxypropanoyl-CoA
//
UNIQUE-ID - TRANS-3-METHYL-GLUTACONYL-COA
TYPES - All-Coas
COMMON-NAME - 3-methylglutaconyl-CoA
CHEMICAL-FORMULA - (C 27)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 893.646
MONOISOTOPIC-MW - 893.1469024244999
SMILES - C1(C([H])(O)C(C([H])(COP(=O)(OP(O)(OCC(C)(C)C(C(=O)NCCC(=O)NCCSC(=O)C=C(CC(=O)O)C)O)=O)O)O1)(OP(O)(O)=O)[H])(n3(cnc2(c(N)ncnc23)))([H])
SUPERATOMS - COA-GROUP
SYNONYMS - trans-3-methylglutaconyl-CoA
//
UNIQUE-ID - BENZOYLCOA
TYPES - All-Coas
COMMON-NAME - benzoyl-CoA
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "102185-37-5")
MOLECULAR-WEIGHT - 871.642
MONOISOTOPIC-MW - 871.1414231161
SMILES - n1(cnc2(c1ncnc(N)2))(C4(C(O)C(C(COP(OP(O)(=O)OCC(C)(C)C(O)C(NCCC(=O)NCCSC(c3(ccccc3))=O)=O)(=O)O)O4)OP(O)(=O)O))
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - MALONYL-COA
TYPES - All-Coas
COMMON-NAME - malonyl-CoA
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 38)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00083" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "524-14-1")
MOLECULAR-WEIGHT - 853.581
MONOISOTOPIC-MW - 853.1156022961001
SMILES - C1(C(O)(C([H])(C([H])(COP(O)(=O)OP(=O)(OCC(C)(C)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O)O)O1)OP(O)(=O)O)[H])(n3(cnc2(c(N)ncnc23)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - malonylCoenzyme A
//
UNIQUE-ID - GLUTARYL-COA
TYPES - All-Coas
COMMON-NAME - glutaryl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 881.635
MONOISOTOPIC-MW - 881.1469024244999
SMILES - C1(C(O)([H])C(C([H])(COP(O)(=O)OP(=O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(CCCC(=O)O)=O)=O)O)O)O1)(OP(=O)(O)O)[H])(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - glutaryl-coenzyme A
//
UNIQUE-ID - DEPHOSPHO-COA
TYPES - All-Coas
COMMON-NAME - dephospho-CoA
CHEMICAL-FORMULA - (C 21)
CHEMICAL-FORMULA - (H 35)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00882" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "3633-59-8")
MOLECULAR-WEIGHT - 687.554
MONOISOTOPIC-MW - 687.1488779571999
SMILES - CC(C)(COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(O)1)n3(cnc2(c(N)ncnc23))))C(O)C(=O)NCCC(=O)NCCS
SYNONYMS - 3-dephospho-CoA
SYNONYMS - dephosphocoenzyme A
//
UNIQUE-ID - METHACRYLYL-COA
TYPES - All-Coas
COMMON-NAME - methylacrylyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6008-91-9")
MOLECULAR-WEIGHT - 835.609
MONOISOTOPIC-MW - 835.1414231161
SMILES - C1(C(O)([H])C([H])(C([H])(COP(O)(=O)OP(=O)(OCC(C)(C)C(C(NCCC(NCCSC(=O)C(=C)C)=O)=O)O)O)O1)OP(=O)(O)O)(n3(cnc2(c(N)ncnc23)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - methacrylyl-CoA
SYNONYMS - 2-methylprop-2-enoyl-CoA
SYNONYMS - methacrylyl-coenzyme A
//
UNIQUE-ID - ICOSANOYL-COA
TYPES - All-Coas
COMMON-NAME - icosanoyl-CoA
CHEMICAL-FORMULA - (C 41)
CHEMICAL-FORMULA - (H 74)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (PUBCHEM "439636" NIL |hopkinso| 3318868405 NIL NIL)
MOLECULAR-WEIGHT - 1062.054
MONOISOTOPIC-MW - 1061.4074742075002
SMILES - CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(OP(=O)(O)O)1)n3(cnc2(c(N)ncnc23)))
SUPERATOMS - COA-GROUP
SYNONYMS - eicosanoyl-CoA
SYNONYMS - [5-[(6-amino-9H-purin-9-yl)]-4-hydroxy-2-[[hydroxy-[hydroxy-[3- hydroxy-3-[2-(2-icosanoylsulfanylethylcarbamoyl)ethylcarbamoyl]- 2,2-dimethyl-propoxy]-phosphinoyl]oxy-phosphinoyl]oxymethyl] tetrahydrofuran-3-yl]oxyphosphonic acid
//
UNIQUE-ID - 2-METHYL-3-HYDROXY-BUTYRYL-COA
TYPES - All-Coas
COMMON-NAME - 2-methyl-3-hydroxybutyryl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 867.651
MONOISOTOPIC-MW - 867.1676378666
SMILES - C1(C(O)(C([H])(C(COP(O)(=O)OP(=O)(OCC(C)(C)C(O)C(NCCC(NCCSC(=O)C(C(C)O)C)=O)=O)O)([H])O1)OP(O)(O)=O)[H])(n3(cnc2(c(N)ncnc23)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
SYNONYMS - (2S,3S)-3-hydroxy-2-methylbutyryl-CoA
SYNONYMS - (S)-3-hydroxy-2-methylbutyryl-CoA
SYNONYMS - 3-hydroxy-2-methylbutyryl-CoA
//
UNIQUE-ID - GLUTACONYL-COA
TYPES - All-Coas
COMMON-NAME - glutaconyl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6712-05-6")
MOLECULAR-WEIGHT - 879.619
MONOISOTOPIC-MW - 879.1312523603
SMILES - C(COP(O)(=O)OP(OCC1(C(C([H])(O)C([H])(O1)n3(c2(c(c(N)ncn2)nc3)))(OP(=O)(O)O)[H])[H])(=O)O)(C)(C)C(C(NCCC(=O)NCCSC(=O)C=CCC(O)=O)=O)O
SUPERATOMS - COA-GROUP
SYNONYMS - glutaconyl-coenzyme A
SYNONYMS - pent-2-enoyl-CoA
SYNONYMS - glutaconyl-1-CoA
SYNONYMS - 4-carboxybut-2-enoyl-CoA
//
UNIQUE-ID - FERULOYL-COA
TYPES - All-Coas
COMMON-NAME - feruloyl-CoA
CHEMICAL-FORMULA - (C 31)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 943.705
MONOISOTOPIC-MW - 943.1625524887
SMILES - OP(OCC(C)(C(O)C(=O)NCCC(=O)NCCSC(C=Cc1(cc(OC)c(O)cc1))=O)C)(=O)OP(OCC4([H])(OC(n3(cnc2(c(N)ncnc23)))(C(O)(C(OP(O)(=O)O)([H])4)[H])[H]))(=O)O
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - COUMARYL-COA
TYPES - All-Coas
COMMON-NAME - coumaroyl-CoA
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 913.679
MONOISOTOPIC-MW - 913.1519878024
SMILES - [H]C4(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1(ccc(O)cc1))(OC([H])(n3(cnc2(c(N)ncnc23)))C([H])(O)C([H])(OP(=O)(O)O)4)
SUPERATOMS - COA-GROUP
SYNONYMS - p-coumaryl-CoA
SYNONYMS - 4-coumaroyl-CoA
//
UNIQUE-ID - O-SUCCINYLBENZOYL-COA
TYPES - All-Coas
COMMON-NAME - O-succinylbenzoyl-CoA
CHEMICAL-FORMULA - (C 32)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 20)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C03160" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 971.716
MONOISOTOPIC-MW - 971.1574671108
SMILES - n1(c(c2(c(nc1)n(cn2)C3(OC(C(C3O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(=O)c4(ccccc4C(=O)CCC(O)=O))=O)O)(C)C)(=O)O)))N)
SUPERATOMS - COA-GROUP
SYNONYMS - 2-Succinylbenzoyl-CoA
SYNONYMS - Succinylbenzoyl-CoA
SYNONYMS - 2-(3'-carboxypropionyl)benzoyl-CoA
//
UNIQUE-ID - 2-METHYL-ACETO-ACETYL-COA
TYPES - All-Coas
COMMON-NAME - 2-methylacetoacetyl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6712-01-2")
MOLECULAR-WEIGHT - 865.635
MONOISOTOPIC-MW - 865.1519878024
SMILES - C1(C(O)(C([H])(C(COP(O)(=O)OP(=O)(OCC(C)(C)C(O)C(NCCC(NCCSC(C(C(=O)C)C)=O)=O)=O)O)([H])O1)OP(O)(O)=O)[H])(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - 2-methyl-3-acetoacetyl-CoA
SYNONYMS - 2-methylacetoacetyl coenzyme A
SYSTEMATIC-NAME - Coenzyme A, S-(2-methyl-3-oxobutanoate)
//
UNIQUE-ID - D-CARNITINYL-COA
TYPES - All-Coas
COMMON-NAME - D-carnitinyl-CoA
ATOM-CHARGES - (23 1)
CHEMICAL-FORMULA - (C 28)
CHEMICAL-FORMULA - (H 50)
CHEMICAL-FORMULA - (N 8)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 911.727
MONOISOTOPIC-MW - 911.2176620644
SMILES - C(C(CC(SCCNC(CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(O)(=O)OCC1(OC(C(O)C1OP(O)(O)=O)n3(cnc2(c(N)ncnc23))))=O)=O)O)[N+](C)(C)C
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - ISOVALERYL-COA
TYPES - All-Coas
COMMON-NAME - isovaleryl-CoA
CHEMICAL-FORMULA - (C 26)
CHEMICAL-FORMULA - (H 44)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6244-91-3")
MOLECULAR-WEIGHT - 851.652
MONOISOTOPIC-MW - 851.1727232444999
SMILES - C1(C(O)(C([H])(C([H])(COP(O)(=O)OP(O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(=O)CC(C)C)=O)O)=O)O1)OP(O)(=O)O)[H])(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - 3-methylbutyryl-CoA
SYNONYMS - 3-methylbutanoyl-CoA
SYNONYMS - isovaleryl-coenzyme A
SYNONYMS - iso-valeryl-CoA
SYSTEMATIC-NAME - S-(3-methylbutanoate) coenzyme A
//
UNIQUE-ID - D-LACTOYL-COA
TYPES - Lactoyl-CoAs
COMMON-NAME - D-lactoyl-CoA
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 839.597
MONOISOTOPIC-MW - 839.1363377382
SMILES - C(C3([H])(OC([H])(n1(cnc2(c1ncnc2N)))C(O)(C(OP(O)(=O)O)([H])3)[H]))OP(=O)(OP(=O)(OCC(C)(C(O)C(NCCC(=O)NCCSC(C(C)O)=O)=O)C)O)O
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CPD-650
TYPES - 3-Hydroxybutanoyl-CoAs
TYPES - D-3-HYDROXYACYL-COA
COMMON-NAME - 3-hydroxybutyryl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (UM-BBD-CPD "c0030" NIL |kawakami| 3278884321 NIL NIL)
MOLECULAR-WEIGHT - 853.624
MONOISOTOPIC-MW - 853.1519878024
SMILES - O1(C(C(C(C1n3(cnc2(c(ncnc23)N)))O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(CC(C)O)=O)=O)O)(C)C)(=O)O)
SUPERATOMS - COA-GROUP
SYNONYMS - 3-OH-butyryl-CoA
SYNONYMS - OH-butyryl-CoA
SYNONYMS - β-hydroxybutyryl-S-CoA
SYNONYMS - D-3-hydroxybutyryl-CoA
SYNONYMS - hydroxy-butyryl-CoA
SYNONYMS - β-hydroxybutyryl-CoA
SYNONYMS - (R)-3-Hydroxybutanoyl-CoA
SYNONYMS - (3R)-3-Hydroxybutanoyl-CoA
SYNONYMS - 3-hydroxybutanoyl-CoA
//
UNIQUE-ID - S-3-HYDROXYBUTANOYL-COA
TYPES - 3-Hydroxybutanoyl-CoAs
TYPES - L-3-HYDROXYACYL-COA
COMMON-NAME - (S)-3-hydroxybutanoyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C01144" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 853.624
MONOISOTOPIC-MW - 853.1519878024
SMILES - [H]C3(C(C(C(n2(c1(c(c(ncn1)N)nc2)))(O3)[H])(O)[H])(OP(O)(O)=O)[H])COP(OP(OCC(C(C(NCCC(NCCSC(CC(O)C)=O)=O)=O)O)(C)C)(O)=O)(O)=O
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - CROTONYL-COA
TYPES - TRANS-D2-ENOYL-COA
COMMON-NAME - crotonyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00877" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0032" NIL |kawakami| 3278884417 NIL NIL)
DBLINKS - (CAS "102680-35-3")
MOLECULAR-WEIGHT - 835.609
MONOISOTOPIC-MW - 835.1414231161
SMILES - O1(C(C(C(C1n3(cnc2(c(ncnc23)N)))O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(C=CC)=O)=O)O)(C)C)(=O)O)
SUPERATOMS - COA-GROUP
SYNONYMS - crotonyl-S-CoA
SYNONYMS - crotonyl-coenzyme A
SYNONYMS - crotonoyl-CoA
SYNONYMS - 2-butenoyl-CoA
SYNONYMS - trans-but-2-enoyl-CoA
SYNONYMS - but-2-enoyl-CoA
SYNONYMS - trans-butyr-2-enoyl-CoA
//
UNIQUE-ID - D-METHYL-MALONYL-COA
TYPES - Methylmalonyl-CoA
COMMON-NAME - (S)-methylmalonyl-CoA
ATOM-CHARGES - (55 -1)
ATOM-CHARGES - (40 -1)
ATOM-CHARGES - (33 -1)
ATOM-CHARGES - (24 -1)
ATOM-CHARGES - (11 -1)
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 35)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 19)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CHEBI "15466" NIL |kothari| 3454864717 NIL NIL)
DBLINKS - (LIGAND-CPD "C00683" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "104809-02-1")
INCHI - InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13?,16?,17?,18?,22?/m1/s1
MOLECULAR-WEIGHT - 862.568
MONOISOTOPIC-MW - 867.1312523603
SMILES - C1(C(O)C(C(COP([O-])(=O)OP(=O)(OCC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C(C(=O)[O-])C)C)[O-])O1)OP([O-])([O-])=O)(N3(C=NC2(C(N)=NC=NC=23)))
SUPERATOMS - COA-GROUP
SYNONYMS - D-methylmalonyl-CoA
SYNONYMS - methyl-malonyl-coenzyme A
SYNONYMS - CH3-malonyl-CoA
SYNONYMS - (2S)-methyl-malonyl-CoA
//
UNIQUE-ID - STEAROYL-COA
TYPES - Saturated-Fatty-Acyl-CoA
COMMON-NAME - stearoyl-CoA
CHEMICAL-FORMULA - (C 39)
CHEMICAL-FORMULA - (H 70)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00412" NIL |sreddy| 3295277879 NIL NIL)
DBLINKS - (CAS "362-66-3")
MOLECULAR-WEIGHT - 1034.
MONOISOTOPIC-MW - 1033.3761740790999
SMILES - CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(OP(=O)(O)O)1)n3(cnc2(c(N)ncnc23)))
SUPERATOMS - COA-GROUP
SYNONYMS - Stearoyl-CoA (n-C18:0CoA)
SYNONYMS - stearyl-CoA
SYNONYMS - stearyl coenzyme A
//
UNIQUE-ID - TETRADECANOYL-COA
TYPES - Saturated-Fatty-Acyl-CoA
COMMON-NAME - myristoyl-CoA
CHEMICAL-FORMULA - (C 35)
CHEMICAL-FORMULA - (H 62)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C02593" NIL |keseler| 3341780968 NIL NIL)
MOLECULAR-WEIGHT - 977.893
MONOISOTOPIC-MW - 977.3135738223
SMILES - CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1(OC(C(O)C(OP(=O)(O)O)1)n3(cnc2(c(N)ncnc23)))
SYNONYMS - Tetradecanoyl-CoA (n-C14:0CoA)
SYNONYMS - tetradecanoyl-CoA
//
UNIQUE-ID - BUTYRYL-COA
TYPES - Saturated-Fatty-Acyl-CoA
COMMON-NAME - butyryl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00136" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "c00136" NIL |kawakami| 3278884915 NIL NIL)
DBLINKS - (UM-BBD-CPD "c0023" NIL |kawakami| 3278884489 NIL NIL)
DBLINKS - (CAS "2140-48-9")
MOLECULAR-WEIGHT - 837.625
MONOISOTOPIC-MW - 837.1570731803
SMILES - C1(C([H])(O)C([H])(C([H])(COP(O)(=O)OP(O)(OCC(C)(C)C(C(NCCC(=O)NCCSC(=O)CCC)=O)O)=O)O1)OP(=O)(O)O)(n3(cnc2(c(ncnc23)N)))[H]
SUPERATOMS - COA-GROUP
SYNONYMS - butanoyl-CoA
SYNONYMS - butyryl-coenzyme A
SYSTEMATIC-NAME - Coenzyme A, S-butanoate
//
UNIQUE-ID - PALMITYL-COA
TYPES - Saturated-Fatty-Acyl-CoA
COMMON-NAME - palmitoyl CoA
CHEMICAL-FORMULA - (C 37)
CHEMICAL-FORMULA - (H 66)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00154" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "1763-10-6")
MOLECULAR-WEIGHT - 1005.946
MONOISOTOPIC-MW - 1005.3448739507
SMILES - n1(c(c2(c(nc1)n(cn2)C3(OC(C(C3O)OP(O)(O)=O)COP(O)(=O)OP(OCC(C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)))N)
SUPERATOMS - COA-GROUP
SYNONYMS - Palmitoyl-CoA (n-C16:0CoA)
SYNONYMS - hexadecanoyl CoA
SYNONYMS - palmityl-CoA
SYNONYMS - palmitoyl coenzyme A
SYNONYMS - palmitoyl-CoA
//
UNIQUE-ID - CINNAMOYL-COA
TYPES - Cinnamoyl-CoAs
COMMON-NAME - (E)-cinnamoyl-CoA
CHEMICAL-FORMULA - (C 30)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 897.68
MONOISOTOPIC-MW - 897.1570731803
SMILES - [H]C4(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1(ccccc1))(OC([H])(n3(cnc2(c(N)ncnc23)))C([H])(O)C([H])(OP(=O)(O)O)4)
SUPERATOMS - COA-GROUP
//
UNIQUE-ID - ACETOACETYL-COA
TYPES - 3-KETOACYL-COA
COMMON-NAME - acetoacetyl-CoA
CHEMICAL-FORMULA - (C 25)
CHEMICAL-FORMULA - (H 40)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 18)
CHEMICAL-FORMULA - (P 3)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00332" NIL |kawakami| 3276027507 NIL NIL)
DBLINKS - (CAS "1420-36-6")
MOLECULAR-WEIGHT - 851.608
MONOISOTOPIC-MW - 851.1363377382
SMILES - [H]C3(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)=O)(OC([H])(n2(cnc1(c(N)ncnc12)))C([H])(O)C([H])(OP(=O)(O)O)3)
SUPERATOMS - COA-GROUP
SYNONYMS - acetoacetyl-S-CoA
//
UNIQUE-ID - 3-KETOLACTOSE
TYPES - Carbohydrate-Derivatives
COMMON-NAME - 3'-ketolactose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 340.283
MONOISOTOPIC-MW - 340.1005614851
SMILES - O=C2(C(O)C(CO)OC(OC1(C(CO)OC(O)C(O)C(O)1))C(O)2)
SYNONYMS - 3'-dehydro-β-D-galactosyl-β-D-glucopyranoside
//
UNIQUE-ID - GAP
TYPES - CPD0-2032
COMMON-NAME - D-glyceraldehyde-3-phosphate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00661" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "142-10-9")
MOLECULAR-WEIGHT - 170.058
MONOISOTOPIC-MW - 169.9980244673
SMILES - [H]C(O)(C=O)COP(=O)(O)O
SYNONYMS - D-glyceraldehdye-3-phosphate
SYNONYMS - 3-phosphoglyceraldehyde
SYNONYMS - D-glyceraldehyde-3-P
SYNONYMS - glyceraldehyde-3-phosphate
SYNONYMS - gap
SYNONYMS - glyceraldehyde-phosphate
SYNONYMS - glyceraldehyde-P
SYNONYMS - glyceraldehyde-3-P
SYNONYMS - (2R)-2-hydroxy-3-(phosphonooxy)-propanal
//
UNIQUE-ID - SUCROSE-6P
TYPES - Oligosaccharide-Phosphate
COMMON-NAME - sucrose-6-phosphate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "439762" NIL |keseler| 3342803239 NIL NIL)
DBLINKS - (LIGAND-CPD "C02591" NIL |keseler| 3341779923 NIL NIL)
MOLECULAR-WEIGHT - 422.279
MONOISOTOPIC-MW - 422.08254195769996
SMILES - O=P(O)(O)OCC2(OC(CO)(OC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)2)
SYNONYMS - sucrose 6F-phosphate
SYNONYMS - sucrose-6-P
//
UNIQUE-ID - D-RIBULOSE-15-P2
TYPES - Oligosaccharide-Phosphate
COMMON-NAME - D-ribulose-1,5-bisphosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (CAS "14689-84-0")
MOLECULAR-WEIGHT - 310.091
MONOISOTOPIC-MW - 309.9854842483
SMILES - O=P(O)(OCC(=O)C(O)C(COP(O)(=O)O)O)O
SYNONYMS - ribulose 1,5-bisphosphate
SYNONYMS - D-ribulose-1,5-diphosphate
SYNONYMS - D-ribulose-1,5-P2
//
UNIQUE-ID - CPD-4621
TYPES - Glucosides
COMMON-NAME - dihydrozeatin-9-N-glucoside-O-glucoside
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 35)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 545.545
MONOISOTOPIC-MW - 545.2333069926
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCCC(COC4(C(C(C(C(O4)CO)O)O)O))C
//
UNIQUE-ID - CPD-4616
TYPES - Glucosides
COMMON-NAME - dihydrozeatin-9-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 383.403
MONOISOTOPIC-MW - 383.1804835611
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCCC(CO)C
//
UNIQUE-ID - CPD-4622
TYPES - Glucosides
COMMON-NAME - trans-zeatin-O-glucoside-7-N-glucoside
CHEMICAL-FORMULA - (C 22)
CHEMICAL-FORMULA - (H 33)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 543.53
MONOISOTOPIC-MW - 543.2176569284001
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(COC4(C(C(C(C(O4)CO)O)O)O))C
//
UNIQUE-ID - CPD-4619
TYPES - Glucosides
COMMON-NAME - cis-zeatin-9-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(C)CO
//
UNIQUE-ID - CPD-4612
TYPES - Glucosides
COMMON-NAME - trans-zeatin-7-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(C)CO
//
UNIQUE-ID - CPD-4617
TYPES - Glucosides
COMMON-NAME - dihydrozeatin-O-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 383.403
MONOISOTOPIC-MW - 383.1804835611
SMILES - c1(c2(c(ncn1)NC=N2))NCCC(COC3(C(C(C(C(O3)CO)O)O)O))C
//
UNIQUE-ID - CPD-4618
TYPES - Glucosides
COMMON-NAME - cis-zeatin-7-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)N=CN2C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(CO)C
//
UNIQUE-ID - CPD-4613
TYPES - Glucosides
COMMON-NAME - trans-zeatin-9-N-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)N(C=N2)C3(C(C(C(C(O3)CO)O)O)O)))NCC=C(CO)C
//
UNIQUE-ID - CPD-4620
TYPES - Glucosides
COMMON-NAME - cis-zeatin-O-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)N=CN2))NCC=C(COC3(C(C(C(C(O3)CO)O)O)O))C
//
UNIQUE-ID - CPD-4614
TYPES - Glucosides
COMMON-NAME - trans-zeatin-O-glucoside
CHEMICAL-FORMULA - (C 16)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 381.388
MONOISOTOPIC-MW - 381.1648334969
SMILES - c1(c2(c(ncn1)NC=N2))NCC=C(COC3(C(C(C(C(O3)CO)O)O)O))C
SYNONYMS - O-β-D-Glucosylzeatin
//
UNIQUE-ID - PRPP
TYPES - Sugar-Phosphate
COMMON-NAME - 5-phosphoribosyl 1-pyrophosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 3)
DBLINKS - (LIGAND-CPD "C00119" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "13270-65-0")
MOLECULAR-WEIGHT - 390.071
MONOISOTOPIC-MW - 389.9518146567
SMILES - O=P(O)(O)OCC1(OC(OP(=O)(O)OP(=O)(O)O)C(O)C(O)1)
SYNONYMS - PRPP
SYNONYMS - 5-phospho-α-D-ribose 1-diphosphate
SYNONYMS - 5-phosphoribosyl diphosphate
SYNONYMS - 5-phosphoribosyl-1-PP
SYNONYMS - 5-phosphoribosyl-PP
SYNONYMS - 5-phosphoribosyl-1-pyrophosphate
SYNONYMS - 5-phosphoribosylpyrophosphate
SYNONYMS - phosphoribosylpyrophosphate
SYNONYMS - 5-phospho-ribosyl-pyrophosphate
SYNONYMS - α-D-5-phosphoribosylPP
SYNONYMS - α-D-5-P-RibosylPP
SYNONYMS - 5-phospho-α-D-ribose-1-diphosphate
//
UNIQUE-ID - CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P
TYPES - Sugar-Phosphate
COMMON-NAME - 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-phosphate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01302" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 349.233
MONOISOTOPIC-MW - 349.0562676277
SMILES - c1(c(c(C(=O)O)ccc1)NCC(C(C(COP(=O)(O)O)O)O)=O)
SYNONYMS - 1-(o-carboxyphenylamino)-1'-deoxyribulose-5'-P
SYNONYMS - 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose-5-phosphate
SYNONYMS - 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose-5-P
//
UNIQUE-ID - D-SEDOHEPTULOSE-1-7-P2
TYPES - Sugar-Phosphate
COMMON-NAME - D-sedoheptulose-1,7-bisphosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (O 13)
CHEMICAL-FORMULA - (P 2)
MOLECULAR-WEIGHT - 370.143
MONOISOTOPIC-MW - 370.0066136209
SMILES - C(C(C(C(C(O)C(O)COP(O)(O)=O)O)O)=O)OP(O)(=O)O
SYNONYMS - sedoheptulose 1,7-bisphosphate
SYNONYMS - D-sedoheptulose-1,7-diphosphate
SYNONYMS - D-sedoheptulose-1,7-P2
SYNONYMS - SBP
//
UNIQUE-ID - ERYTHROSE-4P
TYPES - Sugar-Phosphate
COMMON-NAME - D-erythrose-4-phosphate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "122357" NIL |caspi| 3370791977 NIL NIL)
DBLINKS - (LIGAND-CPD "C00279" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "585-18-2")
MOLECULAR-WEIGHT - 200.085
MONOISOTOPIC-MW - 200.0085891536
SMILES - C(OP(O)(O)=O)C(C(C=O)O)O
SYNONYMS - erythrose-4P
SYNONYMS - threose 4-phosphate
SYNONYMS - erythrose-4-phosphate
SYNONYMS - erythrose-4-P
SYNONYMS - D-erythrose-4-P
//
UNIQUE-ID - ERYTHRONATE-4P
TYPES - Sugar-Phosphate
COMMON-NAME - erythronate-4-phosphate
ATOM-CHARGES - (5 -1)
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03393" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 215.076
MONOISOTOPIC-MW - 216.0035037757
SMILES - C(C(O)C(COP(=O)(O)O)O)([O-])=O
SYNONYMS - 4-Phospho-D-erythronate
SYNONYMS - 4-phosphoerythronate
SYNONYMS - erythronate-4P
SYNONYMS - D-erythronate-4-phosphate
SYNONYMS - D-erythronate-4P
//
UNIQUE-ID - D-SEDOHEPTULOSE-7-P
TYPES - Sugar-Phosphate
COMMON-NAME - D-sedoheptulose-7-phosphate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "165007" NIL |caspi| 3370792570 NIL NIL)
DBLINKS - (LIGAND-CPD "C00281" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2646-35-7")
MOLECULAR-WEIGHT - 290.163
MONOISOTOPIC-MW - 290.0402832125
SMILES - C(O)C(C(C(C(C(COP(O)(=O)O)O)O)O)O)=O
SYNONYMS - D-Sedoheptulose-7-P
SYNONYMS - sedoheptulose-7-phosphate
SYNONYMS - heptulose-7-phosphate
SYNONYMS - sedoheptulose-7-P
SYSTEMATIC-NAME - D-altro-2-heptulose, 7-(dihydrogen phosphate)
//
UNIQUE-ID - FRUCTOSE-16-DIPHOSPHATE
TYPES - HEXOSE-6-PHOSPHATES
TYPES - Sugar-bisphosphates
COMMON-NAME - fructose-1,6-bisphosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (O 12)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00354" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (CAS "488-69-7")
MOLECULAR-WEIGHT - 340.117
MONOISOTOPIC-MW - 339.9960489346
SMILES - O=P(OCC1(C(C(C(O1)(COP(O)(O)=O)O)O)O))(O)O
SYNONYMS - fructose-1,6-biphosphate
SYNONYMS - fructose-1,6-diphosphate
SYNONYMS - α-D-fructose-1,6-diphosphate
SYNONYMS - D-fructose-1,6-diphosphate
SYNONYMS - D-fructose-1,6-bisphosphate
SYNONYMS - fructose 1,6-bisphosphate
SYNONYMS - FBP
SYSTEMATIC-NAME - D-Fructose 1,6-bis(dihydrogenphosphate)
//
UNIQUE-ID - RIBOSE-5P
TYPES - PENTOSE-5-PHOSPHATES
COMMON-NAME - D-ribose-5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "3615-55-2")
DBLINKS - (PUBCHEM "77982" NIL |caspi| 3370792487 NIL NIL)
DBLINKS - (PUBCHEM "439167" NIL |keseler| 3342801272 NIL NIL)
DBLINKS - (LIGAND-CPD "C00117" NIL |keseler| 3342801272 NIL NIL)
DBLINKS - (CAS "4300-28-1" NIL |keseler| 3342801272 NIL NIL)
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - C(C(C(C(C=O)O)O)O)OP(O)(=O)O
SYNONYMS - D-ribose-5-phosphate
SYNONYMS - D-ribose-5-phosphoric acid
SYNONYMS - ribose-5-phosphoric acid
SYNONYMS - ribose-5P
SYNONYMS - D-ribose-5-P
SYNONYMS - ribose-5-P
SYNONYMS - ribose-5-phosphate
SYNONYMS - α-D-ribose-5-phosphate
//
UNIQUE-ID - DEOXYXYLULOSE-5P
TYPES - PENTOSE-5-PHOSPHATES
COMMON-NAME - 1-deoxy-D-xylulose 5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C11437" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 214.111
MONOISOTOPIC-MW - 214.0242392178
SMILES - C(OP(O)(=O)O)C(C(C(=O)C)O)O
SYNONYMS - DXP
SYNONYMS - deoxyxylulose-5-phosphate
SYNONYMS - D-1-deoxyxylulose-5-P
SYNONYMS - 1-deoxy-D-threo-pentulose 5-phosphate
SYNONYMS - DOXP
//
UNIQUE-ID - ARABINOSE-5P
TYPES - PENTOSE-5-PHOSPHATES
COMMON-NAME - D-arabinose 5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01112" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "13137-52-5")
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - C(C(C(COP(O)(O)=O)O)O)(O)C=O
SYNONYMS - D-arabinose-5-P
SYNONYMS - arabinose-5P
SYNONYMS - D-A-5-P
SYNONYMS - arabinose 5-phosphate
SYNONYMS - arabinose-5-P
SYSTEMATIC-NAME - D-arabinose, 5-(dihydrogen phosphate)
//
UNIQUE-ID - XYLULOSE-5-PHOSPHATE
TYPES - PENTOSE-5-PHOSPHATES
COMMON-NAME - D-xylulose-5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "439190" NIL |caspi| 3370792140 NIL NIL)
DBLINKS - (LIGAND-CPD "C00231" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "60802-29-1")
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - C(C(=O)C(O)C(O)COP(=O)(O)O)O
SYNONYMS - xylulose-5-phosphate
SYNONYMS - xylulose-phosphate
SYNONYMS - D-xylulose-5-P
SYNONYMS - xylulose-P
//
UNIQUE-ID - RIBULOSE-5P
TYPES - Ribulose-phosphates
COMMON-NAME - D-ribulose-5-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "439184" NIL |caspi| 3370791278 NIL NIL)
DBLINKS - (LIGAND-CPD "C00199" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "4151-19-3")
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - C(O)C(C(C(COP(O)(O)=O)O)O)=O
SYNONYMS - ribulose-5P
SYNONYMS - D-ribulose-5-P
SYNONYMS - ribulose-5-P
SYNONYMS - ribulose-5-phosphate
//
UNIQUE-ID - N-ACETYL-D-GLUCOSAMINE-6-P
TYPES - SUGAR-6-PHOSPHATES
COMMON-NAME - N-acetyl-D-glucosamine-6-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00357" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "102029-88-9")
MOLECULAR-WEIGHT - 301.189
MONOISOTOPIC-MW - 301.0562676277
SMILES - CC(=O)NC1(C(O)OC(COP(=O)(O)O)C(O)C(O)1)
SYNONYMS - N-acetylglucosamine-6-P
SYNONYMS - GlcNAc-6-P
SYNONYMS - N-acetyl-D-glucosamine-6-P
SYNONYMS - N-acetyl-glucosamine-6-phosphate
SYNONYMS - N-acetyl-glucosamine-6-P
//
UNIQUE-ID - TREHALOSE-6P
TYPES - SUGAR-6-PHOSPHATES
COMMON-NAME - trehalose 6-phosphate
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (O 14)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00689" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "4484-88-2")
MOLECULAR-WEIGHT - 422.279
MONOISOTOPIC-MW - 422.08254195769996
SMILES - C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(O2)CO)O)O)O))COP(O)(O)=O
SYNONYMS - α,α-trehalose 6-phosphate
//
UNIQUE-ID - FRUCTOSE-6P
TYPES - HEXOSE-6-PHOSPHATES
COMMON-NAME - fructose-6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00085" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "643-13-0")
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OCC1(OC(O)(CO)C(O)C(O)1)
SYNONYMS - fructose-6-phosphate
SYNONYMS - F6P
SYNONYMS - fructose-6P
SYNONYMS - fructose-6-P
SYNONYMS - fruc6p
SYNONYMS - fru-6-P
SYNONYMS - D-fructose-6-phosphate
SYNONYMS - A-D-fructose-6-P
SYNONYMS - D-fructose-6-P
//
UNIQUE-ID - MANNOSE-6P
TYPES - HEXOSE-6-PHOSPHATES
COMMON-NAME - mannose-6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00275" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "3672-15-9")
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OCC1(OC(O)C(O)C(O)C(O)1)
SYNONYMS - D-mannose-6-phosphate
SYNONYMS - α-D-mannose-6-phosphate
SYNONYMS - α-D-mannose-6-P
//
UNIQUE-ID - FRU1P
TYPES - HEXOSE-6-PHOSPHATES
COMMON-NAME - fructose-1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C02976" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "15978-08-2")
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OCC1(O)(OC(CO)C(O)C(O)1)
SYNONYMS - fructose-1-P
SYNONYMS - fructose-1-phosphate
SYNONYMS - D-fructose-1-phosphate
SYNONYMS - β-D-fructose-1-P
SYNONYMS - β-D-fructose-1-phosphate
//
UNIQUE-ID - ALPHA-GLC-6-P
TYPES - D-glucose-6-phosphate
COMMON-NAME - α-D-glucose 6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "56-73-5")
DBLINKS - (LIGAND "C00092" NIL |kaipa| 3311532634 NIL NIL)
DBLINKS - (CAS "56-73-5" NIL |keseler| 3349791794 NIL NIL)
DBLINKS - (LIGAND-CPD "C00668" NIL |kr| 3345587433 NIL NIL)
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OCC1(OC(O)C(O)C(O)C(O)1)
SYNONYMS - α-glucose-6-phosphate
SYNONYMS - α-D-glucose-6-P
//
UNIQUE-ID - GLC-6-P
TYPES - D-glucose-6-phosphate
COMMON-NAME - β-D-glucose-6-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "56-73-5")
DBLINKS - (LIGAND "C00092" NIL |kaipa| 3311532634 NIL NIL)
DBLINKS - (LIGAND-CPD "C01172" NIL |keseler| 3349792009 NIL NIL)
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - C1(OC(C(C(C1O)O)O)O)COP(O)(O)=O
SYNONYMS - D-glucose-6-P
SYNONYMS - glucose-6-P
SYNONYMS - glucose-6-phosphate
SYNONYMS - β-D-glucose-6-P
SYNONYMS - D-glucose-6-phosphate
//
UNIQUE-ID - FUCULOSE-1P
TYPES - Hexose-1-Phosphate
COMMON-NAME - fuculose-1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01099" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "92418-41-2")
MOLECULAR-WEIGHT - 244.138
MONOISOTOPIC-MW - 244.03480390410002
SMILES - C1(OC(C(C(C1O)O)O)OP(O)(O)=O)C
SYNONYMS - L-fuculose-1-phosphate
SYNONYMS - fuculose-1-P
SYNONYMS - L-fuculose-1-P
//
UNIQUE-ID - GLC-1-P
TYPES - D-glucose-1-phosphates
TYPES - Alpha-D-aldose-1-phosphates
TYPES - Alpha-Hexose-1-Phosphates
COMMON-NAME - α-D-glucose 1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "59-56-3")
DBLINKS - (LIGAND-CPD "C00103" NIL |sreddy| 3295720539 NIL NIL)
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OC1(OC(CO)C(O)C(O)C(O)1)
SYNONYMS - glucose 1-phosphate
SYNONYMS - cori ester
SYNONYMS - D-glucose 1-phosphate
SYNONYMS - glucose-1P
SYNONYMS - α-glucose-1-phosphate
SYNONYMS - D-glucose-α-1-phosphate
SYNONYMS - α-D-glucose-1-P
SYNONYMS - D-glucose-1-phosphate
//
UNIQUE-ID - MANNOSE-1P
TYPES - Alpha-Hexose-1-Phosphates
COMMON-NAME - α-D-mannose 1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03812" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "27251-84-9")
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OC1(OC(CO)C(O)C(O)C(O)1)
SYNONYMS - mannose-1-phosphate
SYNONYMS - D-mannose-1-phosphate
SYNONYMS - mannose-1-P
//
UNIQUE-ID - GALACTOSE-1P
TYPES - Alpha-Hexose-1-Phosphates
COMMON-NAME - α-D-galactose 1-phosphate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00446" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "2255-14-3")
MOLECULAR-WEIGHT - 260.137
MONOISOTOPIC-MW - 260.0297185262
SMILES - O=P(O)(O)OC1(OC(CO)C(O)C(O)C(O)1)
SYNONYMS - galactose-1P
SYNONYMS - galactose-1-P
SYNONYMS - D-galactose-1-phosphate
SYNONYMS - galactose-1-phosphate
SYSTEMATIC-NAME - alpha-D-galactopyranose, 1-(dihydrogen phosphate)
//
UNIQUE-ID - N-ACETYL-D-GLUCOSAMINE-1-P
TYPES - N-acetyl-a-D-hexosamine-1-phosphates
COMMON-NAME - N-acetyl-glucosamine-1-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04256" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 301.189
MONOISOTOPIC-MW - 301.0562676277
SMILES - CC(=O)NC1(C(O)C(O)C(CO)OC(OP(=O)(O)O)1)
SYNONYMS - N-acetyl-D-glucosamine 1-phosphate
SYNONYMS - N-acetyl-α-D-glucosamine 1-phosphate
//
UNIQUE-ID - D-RIBULOSE-1-P
TYPES - PENTOSE-1-PHOSPHATES
COMMON-NAME - D-ribulose-1-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - OC(C(COP(=O)(O)O)=O)C(O)CO
SYNONYMS - D-ribulose-1-P
//
UNIQUE-ID - RIBOSE-1P
TYPES - PENTOSE-1-PHOSPHATES
COMMON-NAME - ribose-1-phosphate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "58459-37-3" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00442" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "14075-00-4")
MOLECULAR-WEIGHT - 230.111
MONOISOTOPIC-MW - 230.01915383989999
SMILES - O=P(O)(O)OC1(C(C(C(CO)(O1)[H])(O)[H])(O)[H])([H])
SYNONYMS - D-ribose-1-phosphate
SYNONYMS - α-D-ribose-1P
SYNONYMS - α-D-ribofuranose 1-phosphate
SYNONYMS - α-D-ribose-1-phosphate
//
UNIQUE-ID - NICOTINAMIDE_RIBOSE
TYPES - Carbohydrates
COMMON-NAME - nicotinamide riboside
ATOM-CHARGES - (15 1)
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "1341-23-7")
MOLECULAR-WEIGHT - 255.25
MONOISOTOPIC-MW - 255.0980966024
SMILES - C1([H])(C([H])(OC(C(O)([H])1)(CO)[H])[n+]2(cc(ccc2)C(=O)N))(O)
SYNONYMS - N-ribosyl-nicotinamide
SYNONYMS - nicotinamide ribonucleoside
SYNONYMS - nicotinamide ribose
SYNONYMS - nicotinamide-β-riboside
SYNONYMS - ribosylnicotinamide
SYSTEMATIC-NAME - Pyridinium, 3-(aminocarbonyl)-1-beta-D-ribofuranosyl-
//
UNIQUE-ID - GLYCERALD
TYPES - CPD0-1551
COMMON-NAME - glyceraldehyde
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "453-17-8" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (PUBCHEM "79014" NIL |keseler| 3342464328 NIL NIL)
DBLINKS - (LIGAND-CPD "C00577" NIL |keseler| 3342464328 NIL NIL)
DBLINKS - (CAS "367-47-5")
MOLECULAR-WEIGHT - 90.079
MONOISOTOPIC-MW - 90.0316940589
SMILES - O=CC(CO)O
SYNONYMS - D-glyceraldehyde
SYNONYMS - α,β-dihydroxypropionaldehyde
//
UNIQUE-ID - ALPHA-D-GALACTOSE
TYPES - D-Galactose
COMMON-NAME - α-D-galactose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - OCC1(OC(O)C(O)C(O)C(O)1)
SYNONYMS - α-galactose
SYNONYMS - 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol
//
UNIQUE-ID - GALACTOSE
TYPES - D-Galactose
COMMON-NAME - β-D-galactose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "33419-42-0" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C01582" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00124" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "59-23-4")
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - OCC1(OC(O)C(O)C(O)C(O)1)
SYNONYMS - galactose
SYNONYMS - galactopyranoside
SYNONYMS - galactopyranose
SYNONYMS - D-galactose
SYNONYMS - cerebrose
SYNONYMS - 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol
//
UNIQUE-ID - GLC
TYPES - D-Glucose
COMMON-NAME - β-D-glucose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (PUBCHEM "64689" NIL |keseler| 3367928962 NIL NIL)
DBLINKS - (LIGAND-CPD "C00031" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "50-99-7")
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - OCC1(OC(O)C(O)C(O)C(O)1)
SYNONYMS - beta-glucose
SYNONYMS - beta-D-glucopyranose
SYNONYMS - glucose
SYNONYMS - dextrose
SYNONYMS - glc
SYNONYMS - glc-ring
SYNONYMS - D-glucose-ring
SYNONYMS - D-glucose
SYNONYMS - glucoside
SYNONYMS - β-D-glucopyranose
SYNONYMS - β-glucose
SYNONYMS - 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol
//
UNIQUE-ID - ALPHA-GLUCOSE
TYPES - D-Glucose
COMMON-NAME - α-D-glucose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 6)
MOLECULAR-WEIGHT - 180.157
MONOISOTOPIC-MW - 180.0633881178
SMILES - OC1(OC(C(C(C1O)O)O)CO)
SYNONYMS - glucose
SYNONYMS - D-glucose
SYNONYMS - α-glucose
SYNONYMS - 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol
//
UNIQUE-ID - L-FUCULOSE
TYPES - L-Hexoses
COMMON-NAME - L-fuculose
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C01721" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "13074-08-3")
MOLECULAR-WEIGHT - 164.158
MONOISOTOPIC-MW - 164.0684734957
SMILES - C(O)(C(O)([H])C)([H])C(C(=O)CO)([H])O
SYNONYMS - fuculose
//
UNIQUE-ID - RIBULOSE
TYPES - Ribulose
TYPES - D-Pentoses
COMMON-NAME - D-ribulose
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (CAS "5556-48-9")
MOLECULAR-WEIGHT - 150.131
MONOISOTOPIC-MW - 150.0528234315
SMILES - OCC(=O)C(C(O)CO)O
SYNONYMS - D-erythro-pentulose
SYNONYMS - D-erythropentulose
SYNONYMS - erythropentulose
//
UNIQUE-ID - XYLOSE
TYPES - D-Pentoses
COMMON-NAME - D-xylose
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (PUBCHEM "6027" NIL |qwan| 3372090813 NIL NIL)
DBLINKS - (LIGAND-CPD "C00181" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "58-86-6")
MOLECULAR-WEIGHT - 150.131
MONOISOTOPIC-MW - 150.0528234315
SMILES - OC1(COC(O)C(O)C(O)1)
SYNONYMS - xylose
SYNONYMS - α-D-xylose
SYNONYMS - wood sugar
//
UNIQUE-ID - D-XYLULOSE
TYPES - D-Pentoses
COMMON-NAME - D-xylulose
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00310" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "551-84-8")
MOLECULAR-WEIGHT - 150.131
MONOISOTOPIC-MW - 150.0528234315
SMILES - OCC(=O)C(C(O)CO)O
SYNONYMS - xylulose
SYNONYMS - D-threo-pentulose
//
UNIQUE-ID - 6-KESTOSE
TYPES - Levan
COMMON-NAME - 6-kestotriose
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - C1(OC(C(C1O)O)(CO)OC2(OC(C(O)C(O)C(O)2)CO))(COC3(OC(CO)C(C(O)3)O)CO)
SYNONYMS - 6-kestose
//
UNIQUE-ID - CPD-7010
TYPES - Modified-Proteins
TYPES - POLY-GLUCOSYLATED-GLYCOGENINS
COMMON-NAME - (1,4-α-D-glucosyl)n-glucosyl glucogenin
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (O 11)
CHEMICAL-FORMULA - (|Protein| 1)
COMMENT - Initiation of glycogen biosynthesis in mammals is mediated by the enzyme glycogenin (EC 2.4.1.186).
/This unusual enzyme catalyzes two reactions: first, it transfers one glucose unit from UDP–glucose
/to form an oligosaccharide covalently attached to itself at a tyrosine residue (Tyr194). Next it catalyzes
/the addition of a second glucose unit, attached by an α-1,4-glucosidic linkage to the first glucose
/unit, and forming a glycogen primer |CITS:[15238248][12051921]|.
/
/This chemical structure depicts the two glucosyl groups attached to the ring of the tyrosine residue.
MONOISOTOPIC-MW - 417.1396866456
//
UNIQUE-ID - CPD-2281
TYPES - Fructans
COMMON-NAME - 6G,6-kestotetraose
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 21)
MOLECULAR-WEIGHT - 666.583
MONOISOTOPIC-MW - 666.2218584123
SMILES - C1(C(C(C(O1)CO)O)O)(CO)(OC2(OC(C(O)C(O)C(O)2)COC3(C(C(O)C(O3)COC4(OC(CO)C(C(O)4)O)CO)O)(CO)))
SYNONYMS - kestotetraose
//
UNIQUE-ID - 6G-KESTOTETRAOSE
TYPES - Fructans
COMMON-NAME - 6G-kestotriose
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - C1(C(C(C(O1)CO)O)O)(CO)(OC2(OC(C(O)C(O)C(O)2)COC3(CO)(C(C(O)C(O3)CO)O)))
SYNONYMS - kestotriose
//
UNIQUE-ID - 1-KESTOTRIOSE
TYPES - Inulin
COMMON-NAME - 1-kestotriose
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - O1(C(C(C(C1CO)O)O)(COC2(OC(CO)C(C(O)2)O)CO)OC3(OC(C(C(O)C3O)O)CO))
SYNONYMS - 1-kestose
//
UNIQUE-ID - NYSTOSE
TYPES - Inulin
COMMON-NAME - 1,1-kestotetraose
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 21)
MOLECULAR-WEIGHT - 666.583
MONOISOTOPIC-MW - 666.2218584123
SMILES - O1(C(C(C(C1CO)O)O)(COC2(OC(CO)C(C(O)2)O)COC3(CO)(C(C(C(O3)CO)O)O))OC4(OC(C(C(O)C4O)O)CO))
SYNONYMS - nystose
//
UNIQUE-ID - BIFURCOSE
TYPES - Graminans
COMMON-NAME - 1,6-kestotetraose
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 21)
MOLECULAR-WEIGHT - 666.583
MONOISOTOPIC-MW - 666.2218584123
SMILES - C(OC1(CO)(OC(C(O)C1O)CO))C2(OC(C(C(O)2)O)COC3(OC(CO)C(C(O)3)O)(CO))(OC4(C(O)C(O)C(C(CO)O4)O))
SYNONYMS - bifurcose
//
UNIQUE-ID - CPD-1099
TYPES - Trisaccharides
COMMON-NAME - raffinose
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
DBLINKS - (CAS "512-69-6")
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - C3(O)(C(O)C(CO)OC(OC2(C(O)C(O)C(O)C(COC1(C(O)C(O)C(O)C(CO)O1))O2))(CO)3)
SYNONYMS - melitose
SYNONYMS - melitriose
SYNONYMS - gossypose
SYNONYMS - 6G-α-D-galactosylsucrose
SYNONYMS - (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYNONYMS - α-D-Galp-(1->6)-α-D-Glcp-(1<->2)-β-D-Fruf
SYNONYMS - α-D-galactopyranosyl-(1->6)-α-D-glucopyranosyl-(1<->2)-β-D-fructofuranoside
//
UNIQUE-ID - MALTOTRIOSE
TYPES - Trisaccharides
COMMON-NAME - maltotriose
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 32)
CHEMICAL-FORMULA - (O 16)
DBLINKS - (LIGAND-CPD "C01835" NIL |kaipa| 3311532623 NIL NIL)
DBLINKS - (CAS "1109-28-0")
MOLECULAR-WEIGHT - 504.441
MONOISOTOPIC-MW - 504.1690349808
SMILES - OC1(C(C(C(OC1OC2(C(OC(C(C2O)O)OC3(C(OC(C(C3O)O)O)CO))CO))CO)O)O)
SYNONYMS - Amylotriose
//
UNIQUE-ID - LACTOSE
TYPES - Disaccharides
COMMON-NAME - lactose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND-CPD "C00243" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "63-42-3")
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C1(OC(C(C(C1O)O)O)OC2(C(CO)OC(C(C2O)O)O))CO
SYNONYMS - α-lactose
SYSTEMATIC-NAME - 4-O-beta-D-Galactopyranosyl-D-glucose
//
UNIQUE-ID - ALPHA-MALTOSE
TYPES - Disaccharides
COMMON-NAME - α-maltose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C1(OC(C(C(C1O)O)O)OC2(C(OC(C(C2O)O)O)CO))CO
//
UNIQUE-ID - SUCROSE
TYPES - Disaccharides
COMMON-NAME - sucrose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND "C00089" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (LIGAND-CPD "C00089" NIL |kaipa| 3311532622 NIL NIL)
DBLINKS - (CAS "57-50-1")
DBLINKS - (NCI "406942")
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C2(OC1(OC(C(O)C(C1O)O)CO))(OC(CO)C(C2O)O)CO
SYNONYMS - sugar
SYNONYMS - saccharose
SYNONYMS - Glc(α1<->2β)Fru
SYNONYMS - α-D-glucopyranosyl β-D-fructofuranoside
//
UNIQUE-ID - MALTOSE
TYPES - Disaccharides
COMMON-NAME - maltose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
CITATIONS - [stryer88]
COMMENT - Maltose is two glucose molecules linked by an α-1,4-glycosidic linkage. Maltose comes from the hydrolysis of starch and is in turn hydrolyzed to glucose by the enzyme maltase.
DBLINKS - (LIGAND-CPD "C00208" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "69-79-4")
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C1(OC(C(C(C1O)O)O)OC2(C(OC(C(C2O)O)O)CO))CO
SYNONYMS - β-maltose
SYNONYMS - maltitol
//
UNIQUE-ID - TREHALOSE
TYPES - Disaccharides
COMMON-NAME - trehalose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (LIGAND-CPD "C01083" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "99-20-7")
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C2(CO)(C(O)C(O)C(O)C(OC1(OC(CO)C(O)C(O)C(O)1))O2)
SYNONYMS - α,α-trehalose
SYSTEMATIC-NAME - alpha-D-glucopyranosyl-alpha-D-glucopyranoside
//
UNIQUE-ID - MELIBIOSE
TYPES - Disaccharides
COMMON-NAME - melibiose
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (O 11)
DBLINKS - (CAS "585-99-9" NIL |hopkinso| 3311806067 NIL NIL)
DBLINKS - (LIGAND-CPD "C05402" NIL |hopkinso| 3311806067 NIL NIL)
MOLECULAR-WEIGHT - 342.299
MONOISOTOPIC-MW - 342.11621154930003
SMILES - C1(OC(C(C(C1O)O)O)OCC2(OC(C(C(C2O)O)O)O))CO
SYNONYMS - 6-O-(α-D-galactopyranosyl)-D-glucopyranose
SYNONYMS - D-Gal-α(1->6)-D-glucose
SYNONYMS - D-melibiose
SYNONYMS - melibiose
SYNONYMS - 6-O-α-D-Galactopyranosyl-D-glucose
SYNONYMS - 6-(α-D-galactosido)-D-glucose
SYNONYMS - α-D-Galp-(1->6)-D-Glc
//
UNIQUE-ID - MALTOTETRAOSE
TYPES - Tetrasaccharides
COMMON-NAME - maltotetraose
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 21)
DBLINKS - (LIGAND-CPD "C02052" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "34612-38-9")
MOLECULAR-WEIGHT - 666.583
MONOISOTOPIC-MW - 666.2218584123
SMILES - OCC4(OC(OC1(C(O)C(O)C(OC(CO)1)OC2(C(O)C(O)C(OC(CO)2)OC3(C(O)C(O)C(O)OC(CO)3))))C(O)C(O)C(O)4)
//
UNIQUE-ID - CPD-170
TYPES - Tetrasaccharides
COMMON-NAME - stachyose
CHEMICAL-FORMULA - (C 24)
CHEMICAL-FORMULA - (H 42)
CHEMICAL-FORMULA - (O 21)
DBLINKS - (CAS "10094-58-3")
MOLECULAR-WEIGHT - 666.583
MONOISOTOPIC-MW - 666.2218584123
SMILES - C4(O)(C(O)C(CO)OC(OC3(C(O)C(O)C(O)C(COC2(C(O)C(O)C(O)C(COC1(OC(CO)C(O)C(O)C(O)1))O2))O3))(CO)4)
SYNONYMS - (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYNONYMS - α-D-Galp-(1->6)-α-D-Galp-(1->6)-α-D-Glcp-(1<->2)-β-D-Fruf
//
UNIQUE-ID - CPD-440
TYPES - Amides
COMMON-NAME - N-feruloyltyramine
CHEMICAL-FORMULA - (C 18)
CHEMICAL-FORMULA - (H 19)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
MOLECULAR-WEIGHT - 313.352
MONOISOTOPIC-MW - 313.1314081035
SMILES - c2(cc(ccc(CCNC(=O)C=Cc1(ccc(c(c1)OC)O))2)O)
//
UNIQUE-ID - CPD-8937
TYPES - Amides
COMMON-NAME - cinnamoylserotonin
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (PUBCHEM "9995324" NIL |taltman| 3451921010 NIL NIL)
INCHI - InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+
MOLECULAR-WEIGHT - 306.363
MONOISOTOPIC-MW - 306.1368278324
SMILES - C3(CCNC(C=CC1(=CC=CC=C1))=O)(C2(C=C(O)C=CC=2NC=3))
SYNONYMS - cinnamic acid serotonin amide
//
UNIQUE-ID - CPD-8934
TYPES - Amides
COMMON-NAME - caffeoylserotonin
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "16659826" NIL |taltman| 3451921009 NIL NIL)
INCHI - InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+
MOLECULAR-WEIGHT - 338.362
MONOISOTOPIC-MW - 338.1266570766
SMILES - C3(CCNC(C=CC1(=CC=C(C(=C1)O)O))=O)(C2(C=C(O)C=CC=2NC=3))
SYNONYMS - caffeic acid serotonin amide
//
UNIQUE-ID - CPD-8936
TYPES - Amides
COMMON-NAME - p-coumaroylserotonin
CHEMICAL-FORMULA - (C 19)
CHEMICAL-FORMULA - (H 18)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (PUBCHEM "5458879" NIL |taltman| 3451921010 NIL NIL)
INCHI - InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+
MOLECULAR-WEIGHT - 322.363
MONOISOTOPIC-MW - 322.1317424545
SMILES - C3(CCNC(C=CC1(=CC=C(C=C1)O))=O)(C2(C=C(O)C=CC=2NC=3))
SYNONYMS - p-coumaric acid serotonin amide
//
UNIQUE-ID - CPD-8935
TYPES - Amides
COMMON-NAME - feruloylserotonin
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "5969616" NIL |taltman| 3451921010 NIL NIL)
INCHI - InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+
MOLECULAR-WEIGHT - 352.389
MONOISOTOPIC-MW - 352.14230714079997
SMILES - C3(CCNC(C=CC1(=CC=C(C(=C1)OC)O))=O)(C2(C=C(O)C=CC=2NC=3))
SYNONYMS - ferulic acid serotonin amide
//
UNIQUE-ID - NIACINAMIDE
TYPES - Aliphatic-Amides
TYPES - Vitamins
COMMON-NAME - nicotinamide
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 1)
DBLINKS - (LIGAND-CPD "C00153" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "98-92-0")
MOLECULAR-WEIGHT - 122.126
MONOISOTOPIC-MW - 122.04801282509999
SMILES - O=C(N)c1(cnccc1)
SYNONYMS - 6-aminonicotinamide
SYNONYMS - vitamin PP
SYNONYMS - niacinamide
//
UNIQUE-ID - PHOSPHORIBULOSYL-FORMIMINO-AICAR-P
TYPES - Carboxamides
COMMON-NAME - phosphoribulosylformimino-AICAR-P
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (PUBCHEM "193735" NIL |keseler| 3342300620 NIL NIL)
DBLINKS - (LIGAND-CPD "C04916" NIL |keseler| 3342300620 NIL NIL)
MOLECULAR-WEIGHT - 577.334
MONOISOTOPIC-MW - 577.08223818
SMILES - C(=Nc2(n(C1(C(O)(C(O)([H])C([H])(COP(O)(O)=O)O1)[H])[H])cnc(C(N)=O)2))NCC(=O)C(O)([H])C(COP(=O)(O)O)([H])O
SYNONYMS - 5-[(5-phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide
SYNONYMS - N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide
SYNONYMS - phosphoribulosylformiminoAICAR-phosphate
SYNONYMS - phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribotide phosphate
SYNONYMS - phosphoribulosyl-formimino-5-aminoimidazole-4-carboxamide ribonucleotide phosphate
SYNONYMS - PRFAR
SYNONYMS - N-(5'phospho-D-1'-ribulosylformimino)-5-amino-1-(5-phosphoribosyl)-4-imidazolecarboxamide
//
UNIQUE-ID - AICAR
TYPES - Carboxamides
COMMON-NAME - AICAR
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04677" NIL |keseler| 3341780225 NIL NIL)
DBLINKS - (CAS "3031-94-5")
MOLECULAR-WEIGHT - 338.213
MONOISOTOPIC-MW - 338.0627499891
SMILES - NC(=O)c2(c(n(C1(OC(C([H])(O)C1([H])O)(COP(O)(=O)O)[H])([H]))cn2)N)
SYNONYMS - Z-nucleotide
SYNONYMS - aminoimidazole carboxamide ribonucleotide
SYNONYMS - AICA ribonucleotide
SYNONYMS - 5'-phosphoribosyl-5-amino-4-imidazole carboxamide
SYNONYMS - 5-amino-4-imidazolecarboxamide ribotide
SYNONYMS - 5'-P-ribosyl-5-amino-4-imidazole carboxamide
SYSTEMATIC-NAME - Imidazole-4-carboxamide, 5-amino-1-beta-D-ribofuranosyl-, 5-(dihydrogen phosphate)
//
UNIQUE-ID - PHOSPHORIBOSYL-FORMIMINO-AICAR-P
TYPES - Carboxamides
COMMON-NAME - phosphoribosylformiminoAICAR-phosphate
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 25)
CHEMICAL-FORMULA - (N 5)
CHEMICAL-FORMULA - (O 15)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (PUBCHEM "440534" NIL |keseler| 3342300797 NIL NIL)
DBLINKS - (LIGAND-CPD "C04896" NIL |keseler| 3342300797 NIL NIL)
MOLECULAR-WEIGHT - 577.334
MONOISOTOPIC-MW - 577.08223818
SMILES - O1(C(C([H])(C(O)([H])C([H])(COP(O)(=O)O)1)O)(n2(cnc(C(N)=O)c2N=CNC3([H])(C([H])(O)C(O)([H])C(COP(O)(=O)O)([H])O3)))[H])
SYNONYMS - 1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide
SYNONYMS - phosphoribosyl-formimino-aicar-P
SYNONYMS - phosphoribosylformiminoAICAR-P
SYNONYMS - 5-(5-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole4-carboxamide
SYNONYMS - 5-(5'-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide
SYNONYMS - N-5-phosphoribosyl-formimino-5-amino-imidazole-4-carboxamide ribonucleotide
SYNONYMS - N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide
//
UNIQUE-ID - PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE
TYPES - Carboxamides
COMMON-NAME - phosphoribosyl-formamido-carboxamide
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C04734" NIL |kr| 3346617700 NIL NIL)
MOLECULAR-WEIGHT - 366.224
MONOISOTOPIC-MW - 366.0576646112
SMILES - c1(n(cnc1C(=O)N)C2([H])(C(O)(C(C(COP(O)(=O)O)([H])O2)(O)[H])[H]))NC=O
SYNONYMS - 5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
SYNONYMS - 5'-p-Ribosyl-5-formamido-4-imidazolecarboxamide
SYNONYMS - 5'-phosphoribosyl-5-formamido-4-imidazole carboxamide
SYNONYMS - 5'-p-Ribosyl-5-formamido-4-imidazole carboxamide
SYNONYMS - 5-Phosphoribosyl-5-formamido-4-imid-carboxamide
SYNONYMS - 5-formamido-1-(5-phosphoribosyl)-imidazole-4-carboxamide
SYNONYMS - FAICAR
//
UNIQUE-ID - CPD-463
TYPES - Amino-Acids
COMMON-NAME - nicotianamine
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 21)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (CAS "34441-14-0")
MOLECULAR-WEIGHT - 303.314
MONOISOTOPIC-MW - 303.1430354223
SMILES - C1(N(CC1)CCC(NCCC(C(O)=O)(N)[H])(C(O)=O)[H])(C(O)=O)
//
UNIQUE-ID - LYS
TYPES - Basic-Amino-Acids
TYPES - Lysine-or-DAP
TYPES - Positively-charged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-lysine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00047" NIL |kawakami| 3276028494 NIL NIL)
DBLINKS - (CAS "56-87-1")
MOLECULAR-WEIGHT - 146.189
MONOISOTOPIC-MW - 146.105527704
PKA1 - 2.2
PKA2 - 8.9
PKA3 - 10.28
SMILES - C(N)(C(=O)O)CCCCN
SYNONYMS - K
SYNONYMS - lysine
SYNONYMS - L-lys
SYNONYMS - lys
SYNONYMS - 2,6-diaminohexanoic acid
SYNONYMS - lysine acid
//
UNIQUE-ID - ARG
TYPES - Basic-Amino-Acids
TYPES - Positively-charged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-arginine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00062" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "74-79-3")
MOLECULAR-WEIGHT - 174.202
MONOISOTOPIC-MW - 174.1116757144
PKA1 - 2.18
SMILES - C(C(N)C(=O)O)CCNC(=N)N
SYNONYMS - 2-amino-5-guanidinovaleric acid
SYNONYMS - R
SYNONYMS - arginine
SYNONYMS - arg
//
UNIQUE-ID - TYR
TYPES - Aromatic-L-Amino-Acids
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-tyrosine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00082" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "60-18-4")
MOLECULAR-WEIGHT - 181.191
MONOISOTOPIC-MW - 181.0738932246
SMILES - C(N)(Cc1(ccc(O)cc1))C(=O)O
SYNONYMS - Y
SYNONYMS - tyr
SYNONYMS - tyrosine
//
UNIQUE-ID - HIS
TYPES - Positively-charged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - Aromatic-L-Amino-Acids
TYPES - L-Amino-Acids
COMMON-NAME - L-histidine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00135" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "71-00-1")
MOLECULAR-WEIGHT - 154.148
MONOISOTOPIC-MW - 154.0616515166
SMILES - c1(ncnc1)CC(N)C(=O)O
SYNONYMS - L-histidine
SYNONYMS - glyoxaline-5-alanine
SYNONYMS - α-amino-4-imidazoleproprionic acid
SYNONYMS - (S)-α-amino-1H-imidazole-4-propanoic acid
SYNONYMS - H
SYNONYMS - histidine
SYNONYMS - his
//
UNIQUE-ID - TRP
TYPES - Aromatic-L-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-tryptophan
CHEMICAL-FORMULA - (C 11)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00078" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "73-22-3")
MOLECULAR-WEIGHT - 204.228
MONOISOTOPIC-MW - 204.0898776398
SMILES - [H]n1(c2(c(c(CC(C(O)=O)N)c1)cccc2))
SYNONYMS - W
SYNONYMS - tryptacin
SYNONYMS - trofan
SYNONYMS - trp
SYNONYMS - tryptophan
SYNONYMS - 2-amino-3-indolylpropanic acid
//
UNIQUE-ID - PHE
TYPES - Aromatic-L-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-phenylalanine
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00079" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "63-91-2")
MOLECULAR-WEIGHT - 165.191
MONOISOTOPIC-MW - 165.0789786025
SMILES - c1(CC(N)C(=O)O)(ccccc1)
SYNONYMS - F
SYNONYMS - endophenyl
SYNONYMS - phenylalanine
SYNONYMS - phe
//
UNIQUE-ID - L-ALPHA-ALANINE
TYPES - Neutral-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-alanine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00041" NIL |kaipa| 3311532638 NIL NIL)
DBLINKS - (CAS "56-41-7")
MOLECULAR-WEIGHT - 89.094
MONOISOTOPIC-MW - 89.0476784741
SMILES - C(N)(C)C(=O)O
SYNONYMS - alanine
SYNONYMS - L-α-alanine
//
UNIQUE-ID - ASN
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-asparagine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00152" NIL |kaipa| 3311532638 NIL NIL)
DBLINKS - (CAS "70-47-3")
MOLECULAR-WEIGHT - 132.119
MONOISOTOPIC-MW - 132.0534921335
PKA1 - 2.02
SMILES - C(N)(C(=O)O)CC(=O)N
SYNONYMS - asparagine
SYNONYMS - α-aminosuccinamic acid
SYNONYMS - (-)-asparagine
SYNONYMS - (S)-2,4-diamino-4-oxobutanoic acid
SYNONYMS - (S)-asparagine
SYNONYMS - 2,4-diamino-4-oxobutanoic acid, (S)-
SYNONYMS - 2-aminosuccinamic acid, L-
SYNONYMS - agedoite
SYNONYMS - altheine
SYNONYMS - asparagine acid
SYNONYMS - aspartic acid β-amide
SYNONYMS - butanoic acid, 2,4-diamino-4-oxo-, (S)-
SYNONYMS - L-2,4-diamino-4-oxobutanoic acid
SYNONYMS - L-asparatamine
SYNONYMS - L-β-asparagine
//
UNIQUE-ID - VAL
TYPES - Branched-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-valine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00183" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "72-18-4")
MOLECULAR-WEIGHT - 117.147
MONOISOTOPIC-MW - 117.0789786025
SMILES - CC(C)C(N)C(O)=O
SYNONYMS - V
SYNONYMS - val
SYNONYMS - valine
//
UNIQUE-ID - GLT
TYPES - Negatively-charged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-glutamate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00025" NIL |keseler| 3341253891 NIL NIL)
DBLINKS - (CAS "56-86-0")
MOLECULAR-WEIGHT - 147.13
MONOISOTOPIC-MW - 147.0531577825
PKA1 - 2.19
PKA2 - 4.25
PKA3 - 9.67
SMILES - C(N)(C(=O)O)CCC(=O)O
SYNONYMS - L-Glutamate
SYNONYMS - 1-amino-propane-1,3-dicarboxylic acid
SYNONYMS - glutacid
SYNONYMS - glutaminic acid
SYNONYMS - L-glutamic acid
SYNONYMS - α-aminoglutaric acid
SYNONYMS - E
SYNONYMS - glt
SYNONYMS - glu
SYNONYMS - glut
SYNONYMS - glutamate
SYNONYMS - L-glu
SYNONYMS - 2-aminopentanedioic acid
//
UNIQUE-ID - L-ORNITHINE
TYPES - Non-standard-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-ornithine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C01602" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "70-26-8")
MOLECULAR-WEIGHT - 132.162
MONOISOTOPIC-MW - 132.0898776398
SMILES - NCCCC(N)C(=O)O
SYNONYMS - Ornithine
SYNONYMS - 2, 5-diaminovaleric acid
SYNONYMS - 2, 5-diaminopentanoic acid
SYNONYMS - 2, 5-diaminopentanoate
SYNONYMS - α,δ-diaminovaleric acid
//
UNIQUE-ID - PRO
TYPES - Neutral-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-proline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00148" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "147-85-3")
MOLECULAR-WEIGHT - 115.132
MONOISOTOPIC-MW - 115.0633285383
PKA1 - 1.99
PKA2 - 10.6
SMILES - C1(NCCC1)C(=O)O
SYNONYMS - 2-pyrrolidinecarboxylic acid
SYNONYMS - P
SYNONYMS - proline
SYNONYMS - prol
SYNONYMS - pro
//
UNIQUE-ID - THR
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-threonine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00188" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "72-19-5")
MOLECULAR-WEIGHT - 119.12
MONOISOTOPIC-MW - 119.0582431604
PKA1 - 2.15
PKA2 - 9.12
SMILES - OC(=O)C(N)C(O)C
SYNONYMS - T
SYNONYMS - thr
SYNONYMS - thre
SYNONYMS - L-thr
SYNONYMS - threonine
SYNONYMS - 2-amino-3-hydroxybutyric acid
//
UNIQUE-ID - SER
TYPES - Neutral-Amino-Acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
TYPES - Serines
TYPES - Uncharged-polar-amino-acids
COMMON-NAME - L-serine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND "C00065" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (LIGAND-CPD "C00065" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "56-45-1")
MOLECULAR-WEIGHT - 105.093
MONOISOTOPIC-MW - 105.0425930962
SMILES - C(N)(CO)C(=O)O
SYNONYMS - S
SYNONYMS - serine
SYNONYMS - ser
SYNONYMS - L-ser
//
UNIQUE-ID - ILE
TYPES - Branched-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-isoleucine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "73-32-5" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (LIGAND-CPD "C00407" NIL |kaipa| 3311532639 NIL NIL)
MOLECULAR-WEIGHT - 131.174
MONOISOTOPIC-MW - 131.0946286667
SMILES - C(N)(C(=O)O)C(C)CC
SYNONYMS - I
SYNONYMS - ile
SYNONYMS - iso-leucine
//
UNIQUE-ID - GLN
TYPES - Neutral-Amino-Acids
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - L-Amino-Acids
COMMON-NAME - L-glutamine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00064" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "56-85-9" NIL |keseler| 3341253091 NIL NIL)
MOLECULAR-WEIGHT - 146.146
MONOISOTOPIC-MW - 146.0691421977
PKA1 - 2.17
PKA2 - 9.13
SMILES - C(N)(C(=O)O)CCC(=O)N
SYNONYMS - Q
SYNONYMS - proglumide
SYNONYMS - glum
SYNONYMS - gln
SYNONYMS - glutamine
SYNONYMS - glumin
SYNONYMS - 2-aminoglutaramic acid
SYNONYMS - glutamic acid 5-amide
//
UNIQUE-ID - CYS
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-cysteine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00097" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "52-90-4")
MOLECULAR-WEIGHT - 121.154
MONOISOTOPIC-MW - 121.01974916409999
SMILES - NC(C(O)=O)CS
SYNONYMS - C
SYNONYMS - carbocysteine
SYNONYMS - cysteine
SYNONYMS - Cys
//
UNIQUE-ID - LEU
TYPES - Neutral-Amino-Acids
TYPES - Branched-Amino-Acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-leucine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00123" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (NCI "46709")
DBLINKS - (CAS "61-90-5")
MOLECULAR-WEIGHT - 131.174
MONOISOTOPIC-MW - 131.0946286667
SMILES - C(N)(C(=O)O)CC(C)C
SYNONYMS - (2S)-α-2-amino-4-methylvaleric acid
SYNONYMS - L
SYNONYMS - leu
SYNONYMS - leucine
SYNONYMS - 2-amino-4-methylvaleric acid
SYNONYMS - (2S)-α-leucine
//
UNIQUE-ID - MET
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
TYPES - L-Amino-Acids
COMMON-NAME - L-methionine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00073" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "63-68-3")
MOLECULAR-WEIGHT - 149.207
MONOISOTOPIC-MW - 149.0510492925
SMILES - C(N)(CCSC)C(=O)O
SYNONYMS - M
SYNONYMS - met
SYNONYMS - methionine
//
UNIQUE-ID - GLY
TYPES - Neutral-Amino-Acids
TYPES - Uncharged-polar-amino-acids
TYPES - Amino-Acids-20
TYPES - Non-polar-amino-acids
COMMON-NAME - glycine
CHEMICAL-FORMULA - (C 2)
CHEMICAL-FORMULA - (H 5)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00037" NIL |kaipa| 3311532639 NIL NIL)
DBLINKS - (CAS "56-40-6")
MOLECULAR-WEIGHT - 75.067
MONOISOTOPIC-MW - 75.0320284099
SMILES - C(=O)(O)CN
SYNONYMS - G
SYNONYMS - aminoacetic acid
SYNONYMS - gly
//
UNIQUE-ID - B-ALANINE
TYPES - Non-alpha-amino-acids
COMMON-NAME - β-alanine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00099" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "107-95-9")
MOLECULAR-WEIGHT - 89.094
MONOISOTOPIC-MW - 89.0476784741
SMILES - C(O)(CCN)=O
SYNONYMS - β-alanine
SYNONYMS - 3-aminopropanoate
//
UNIQUE-ID - CARBAMYUL-L-ASPARTATE
TYPES - N-Carbamoyl-L-Amino-Acids
COMMON-NAME - N-carbamoyl-L-aspartate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00438" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "16649-79-9")
MOLECULAR-WEIGHT - 176.129
MONOISOTOPIC-MW - 176.0433213777
SMILES - C(CC(C(=O)O)NC(=O)N)(=O)O
SYNONYMS - carbamyul-L-aspartate
SYNONYMS - N-carbamoyl-L-aspartate
SYNONYMS - carbamyul-aspartate
SYNONYMS - carbamoyl-aspartate
SYNONYMS - carbamyl-aspartate
SYNONYMS - carbamyl-L-aspartate
//
UNIQUE-ID - ADENOSYL-HOMO-CYS
TYPES - Non-standard-amino-acids
COMMON-NAME - S-adenosyl-L-homocysteine
CHEMICAL-FORMULA - (C 14)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00021" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "979-92-0")
MOLECULAR-WEIGHT - 384.409
MONOISOTOPIC-MW - 384.1215884737
SMILES - [H]C3(CSCCC(N)C(=O)O)(OC([H])(N2(C=Nc1(c(N)ncnc12)))C([H])(O)C([H])(O)3)
SYNONYMS - S-adenosylhomocysteine
SYNONYMS - S-adenosyl-L-homocysteine
SYNONYMS - 2-S-adenosyl-L-homocysteine
SYNONYMS - AdoHcy
SYNONYMS - 2-S-adenosyl-L-homocysteine
SYNONYMS - S-adenosyl-homocysteine
SYNONYMS - S-adenosylhomocysteine
SYNONYMS - adenosyl-homo-cys
SYNONYMS - adenosylhomocysteine
SYNONYMS - adenosylhomo-cys
SYNONYMS - SAH
//
UNIQUE-ID - CPD-68
TYPES - Non-standard-amino-acids
COMMON-NAME - 1-aminocyclopropane-1-carboxylate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "22059-21-8")
MOLECULAR-WEIGHT - 101.105
MONOISOTOPIC-MW - 101.0476784741
SMILES - C1(CC1(C(O)=O)N)
SYNONYMS - 1-Aminocyclopropane-1-carboxylic acid
//
UNIQUE-ID - L-4-HYDROXY-PROLINE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-4-hydroxy-proline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "51-35-4")
MOLECULAR-WEIGHT - 131.131
MONOISOTOPIC-MW - 131.0582431604
SMILES - OC(C1(CC(CN1)O))=O
SYNONYMS - hydroxy-L-proline
SYNONYMS - L-4-hydroxyproline
SYNONYMS - oxyproline
SYNONYMS - 4-hydroxyproline
SYNONYMS - cis-4-hydroxyproline
SYNONYMS - OH-pro
SYNONYMS - hydroxyproline
SYSTEMATIC-NAME - L-Proline, 4-hydroxy-, trans-
//
UNIQUE-ID - L-GAMMA-GLUTAMYLCYSTEINE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-γ-glutamylcysteine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00669" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "686-58-8")
MOLECULAR-WEIGHT - 250.269
MONOISOTOPIC-MW - 250.0623422603
SMILES - C(CCC(=O)NC(C(=O)O)CS)(C(O)=O)N
SYNONYMS - γ-glutamylcysteine
SYNONYMS - γ-L-glutamyl-L-cysteine
//
UNIQUE-ID - L-GLUTAMATE_GAMMA-SEMIALDEHYDE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-glutamate γ-semialdehyde
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
COMMENT - L-glutamate γ-semialdehyde forms on spontaneous hydration of
/|FRAME: L-DELTA1-PYRROLINE_5-CARBOXYLATE| in aqueous solutions.
/It can be converted to or be formed from the three amino acids |FRAME:GLT| (EC 1.5.1.12),
/|FRAME:L-ORNITHINE| (EC 2.6.1.13) and |FRAME:PRO| (EC 1.5.99.8 and EC 1.5.1.2).
/It is also one of the few metabolites that can be a precursor to other metabolites of both the
/|FRAME:PWY-4984| and the |FRAME:TCA|.
DBLINKS - (LIGAND-CPD "C01165" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 131.131
MONOISOTOPIC-MW - 131.0582431604
SMILES - C(C(N)C(=O)O)CC=O
SYNONYMS - glutamic γ-semialdehyde
SYNONYMS - L-glutamate-5-semialdehyde
SYNONYMS - glutamate-semialdehyde
//
UNIQUE-ID - HOMO-CYS
TYPES - Non-standard-amino-acids
COMMON-NAME - L-homocysteine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (CAS "6027-13-0" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00155" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "454-28-4")
MOLECULAR-WEIGHT - 135.181
MONOISOTOPIC-MW - 135.0353992283
SMILES - C(S)CC(C(=O)O)N
SYNONYMS - homo-cys
SYNONYMS - homocysteine
//
UNIQUE-ID - 3-SULFINOALANINE
TYPES - Non-standard-amino-acids
COMMON-NAME - 3-sulfinoalanine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00606" NIL |kaipa| 3311532637 NIL NIL)
DBLINKS - (CAS "1115-65-7")
MOLECULAR-WEIGHT - 153.153
MONOISOTOPIC-MW - 153.0095784083
SMILES - NC(C(=O)O)CS(O)=O
SYNONYMS - 3-sulfino-L-alanine
SYNONYMS - L-cysteinesulfinic acid
SYNONYMS - 3-sulphino-L-alanine
//
UNIQUE-ID - S-ADENOSYLMETHIONINE
TYPES - Non-standard-amino-acids
COMMON-NAME - S-adenosyl-L-methionine
ATOM-CHARGES - (27 1)
CHEMICAL-FORMULA - (C 15)
CHEMICAL-FORMULA - (H 23)
CHEMICAL-FORMULA - (N 6)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (S 1)
DBLINKS - (LIGAND-CPD "C00019" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "29908-03-0")
MOLECULAR-WEIGHT - 399.444
MONOISOTOPIC-MW - 399.14506357
SMILES - [H]C3(O)(C(C[S+](C)CCC(N)C(=O)O)OC([H])(N2(C=Nc1(c(N)ncnc12)))C([H])(O)3)
SYNONYMS - S-adenosylmethionine
SYNONYMS - S-adenosyl-methionine
SYNONYMS - 2-S-adenosyl-L-methionine
SYNONYMS - AdoMet
SYNONYMS - SAM
SYNONYMS - 2-S-adenosyl-L-methionine
SYNONYMS - S-adenosyl-methionine
SYNONYMS - adenosylmethionine
SYNONYMS - S-adenosylmethionine
//
UNIQUE-ID - HOMOMETHIONINE
TYPES - Non-standard-amino-acids
COMMON-NAME - homomethionine
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
CHEMICAL-FORMULA - (S 1)
MOLECULAR-WEIGHT - 163.234
MONOISOTOPIC-MW - 163.0666993567
SMILES - CSCCCC(C(O)=O)N
//
UNIQUE-ID - L-ERYTHRO-4-HYDROXY-GLUTAMATE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-erythro-4-hydroxy-glutamate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
MOLECULAR-WEIGHT - 163.13
MONOISOTOPIC-MW - 163.04807240460002
SMILES - C(O)(C(CC(O)C(O)=O)N)=O
SYNONYMS - 4-Hydroxy-L-glutamate
SYNONYMS - erythro-4-hydroxyglutamate
SYNONYMS - 4-Hydroxy-L-glutamic acid
//
UNIQUE-ID - L-DIHYDROXY-PHENYLALANINE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-dopa
CHEMICAL-FORMULA - (C 9)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (NCI "118381")
DBLINKS - (CAS "59-92-7")
DBLINKS - (PUBCHEM "6047" NIL |qwan| 3371505924 NIL NIL)
DBLINKS - (LIGAND-CPD "C00355" NIL |qwan| 3371505924 NIL NIL)
MOLECULAR-WEIGHT - 197.19
MONOISOTOPIC-MW - 197.0688078467
SMILES - c1(c(c(ccc1CC(C(=O)O)N)O)O)
SYNONYMS - DOPA
SYNONYMS - 3-hydroxytyrosine
SYNONYMS - L-dopa
SYNONYMS - 3,4-dihydroxy-L-phenylalanine
SYNONYMS - dihydroxyphenylalanine
SYNONYMS - L-dihydroxy-phenylalanine
SYNONYMS - levodopa
SYSTEMATIC-NAME - alanine, 3-(3,4-dihydroxyphenyl)-, L-
//
UNIQUE-ID - L-ASPARTATE-SEMIALDEHYDE
TYPES - Non-standard-amino-acids
COMMON-NAME - L-aspartate-semialdehyde
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00441" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "15106-57-7")
MOLECULAR-WEIGHT - 117.104
MONOISOTOPIC-MW - 117.0425930962
SMILES - [H]C(=O)CC(N)C(=O)O
SYNONYMS - L-aspartic 4-semialdehyde
SYNONYMS - L-aspartate-4-semialdehyde
SYNONYMS - L-aspartate β-semialdehyde
//
UNIQUE-ID - O-PHOSPHO-L-HOMOSERINE
TYPES - Non-standard-amino-acids
COMMON-NAME - O-phospho-L-homoserine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C01102" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 199.1
MONOISOTOPIC-MW - 199.0245735688
SMILES - OP(OCCC(C(O)=O)N)(O)=O
SYNONYMS - o-phosphohomoserine
//
UNIQUE-ID - L-BETA-ASPARTYL-P
TYPES - Non-standard-amino-acids
COMMON-NAME - L-aspartyl-4-phosphate
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03082" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "22138-53-0")
MOLECULAR-WEIGHT - 213.083
MONOISOTOPIC-MW - 213.0038381267
SMILES - O=C(CC(N)C(=O)O)OP(O)(=O)O
SYNONYMS - 4-phospho-L-aspartate
SYNONYMS - L-4-aspartyl phosphate
SYNONYMS - L-β-aspartyl-P
SYNONYMS - L-β-aspartyl-phosphate
SYNONYMS - L-aspartyl-4-P
SYNONYMS - L-aspartyl-β-phosphate
//
UNIQUE-ID - HOMO-SER
TYPES - Non-standard-amino-acids
COMMON-NAME - homoserine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (CAS "672-15-1" NIL |kr| 3346617698 NIL NIL)
DBLINKS - (LIGAND-CPD "C00263" NIL |kaipa| 3311532629 NIL NIL)
MOLECULAR-WEIGHT - 119.12
MONOISOTOPIC-MW - 119.0582431604
SMILES - C(O)(C([H])(CCO)N)=O
SYNONYMS - homo-ser
SYNONYMS - L-homoserine
//
UNIQUE-ID - O-SUCCINYL-L-HOMOSERINE
TYPES - Non-standard-amino-acids
COMMON-NAME - O-succinyl-L-homoserine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C01118" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "1492-23-5")
MOLECULAR-WEIGHT - 219.194
MONOISOTOPIC-MW - 219.07428715510002
SMILES - C(CC(=O)OCCC(C(=O)O)N)C(O)=O
SYNONYMS - O-succinyl-homoserine
SYNONYMS - o-succinyl-L-homoserine
SYNONYMS - succinyl-homoserine
//
UNIQUE-ID - 3-P-SERINE
TYPES - Phosphoserines
COMMON-NAME - 3-phospho-serine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "407-41-0" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C01005" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "17885-08-4" NIL |kaipa| 3311532843 NIL NIL)
MOLECULAR-WEIGHT - 185.073
MONOISOTOPIC-MW - 185.0089235046
SMILES - OP(O)(=O)OCC(N)C(=O)O
SYNONYMS - O-phospho-L-serine
SYNONYMS - serine phosphate
SYNONYMS - phosphorylserine
SYNONYMS - seryl phosphate
SYNONYMS - 3-P-serine
SYNONYMS - serine-3-p
SYNONYMS - serine-3-phosphate
SYNONYMS - phosphoserine
SYNONYMS - P-serine
SYNONYMS - 3-phospho-1-serine
SYNONYMS - P-ser
SYNONYMS - 3-phosphoserine
//
UNIQUE-ID - MESO-DIAMINOPIMELATE
TYPES - Lysine-or-DAP
COMMON-NAME - meso-diaminopimelate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 14)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00680" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "922-54-3")
MOLECULAR-WEIGHT - 190.199
MONOISOTOPIC-MW - 190.0953569482
SMILES - C(C(C(O)=O)N)CCC(C(O)=O)N
SYNONYMS - meso-2,6-diaminopimelate
SYNONYMS - meso-A2pm
SYNONYMS - meso-diaminoheptanedioate
SYNONYMS - meso-2,6-diaminoheptanedioate
SYNONYMS - meso-1-α,ε-diaminopimelate
SYNONYMS - D,L-diaminopimelate
SYNONYMS - D,L-DAP
SYNONYMS - D,L-meso-diaminoheptanedioate
SYNONYMS - M-DAP
//
UNIQUE-ID - L-ALLO-THREONINE
TYPES - ALLO-THR
COMMON-NAME - L-allo-threonine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C05519" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (NCI "206283")
DBLINKS - (CAS "28954-12-3")
MOLECULAR-WEIGHT - 119.12
MONOISOTOPIC-MW - 119.0582431604
SMILES - C(N)(C(O)=O)C(O)C
//
UNIQUE-ID - CPD-8989
TYPES - L-Methionine-sulfoxides
COMMON-NAME - L-methionine-(S)-S-oxide
ATOM-CHARGES - (5 -1)
ATOM-CHARGES - (4 1)
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
CREDITS - SRI
CREDITS - |caspi|
DBLINKS - (CHEBI "49031" NIL |kothari| 3423921637 NIL NIL)
INCHI - InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
MOLECULAR-WEIGHT - 165.207
MONOISOTOPIC-MW - 165.0459639146
SMILES - C([N+])(CCS(=O)C)C(=O)[O-]
//
UNIQUE-ID - CPD-217
TYPES - D-Amino-Acids
COMMON-NAME - D-ornithine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "348-66-3")
MOLECULAR-WEIGHT - 132.162
MONOISOTOPIC-MW - 132.0898776398
SMILES - C(N)CCC(N)C(O)=O
//
UNIQUE-ID - D-ALANINE
TYPES - D-Amino-Acids
COMMON-NAME - D-alanine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00133" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (CAS "338-69-2")
MOLECULAR-WEIGHT - 89.094
MONOISOTOPIC-MW - 89.0476784741
SMILES - C(C(O)=O)(C)N
//
UNIQUE-ID - D-PROLINE
TYPES - D-Amino-Acids
COMMON-NAME - D-proline
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00763" NIL |qwan| 3375052982 NIL NIL)
DBLINKS - (CAS "344-25-2")
MOLECULAR-WEIGHT - 115.132
MONOISOTOPIC-MW - 115.0633285383
SMILES - C1(C(O)=O)(CCCN1)
//
UNIQUE-ID - D-GLT
TYPES - D-Amino-Acids
COMMON-NAME - D-glutamate
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (LIGAND-CPD "C00217" NIL |kaipa| 3311532640 NIL NIL)
DBLINKS - (PUBCHEM "23327" NIL |keseler| 3342292765 NIL NIL)
DBLINKS - (CAS "6893-26-1")
MOLECULAR-WEIGHT - 147.13
MONOISOTOPIC-MW - 147.0531577825
SMILES - C(CCC(O)=O)(C(O)=O)N
SYNONYMS - D-glutamic acid
//
UNIQUE-ID - 5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - 5-phosphoribosyl-N-formylglycineamidine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 3)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "440417" NIL |keseler| 3342800794 NIL NIL)
DBLINKS - (LIGAND-CPD "C04640" NIL |keseler| 3342800794 NIL NIL)
MOLECULAR-WEIGHT - 313.203
MONOISOTOPIC-MW - 313.06750101599994
SMILES - [H]C1(C([H])(C([H])(C(COP(O)(=O)O)(O1)[H])O)O)(NC(=N)CNC=O)
SYNONYMS - 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine
SYNONYMS - 5'-phosphoribosyl-N-formyl glycineamidine
SYNONYMS - FGAM
SYNONYMS - 5-phosphoribosyl-N-formylglycineamidine
SYNONYMS - 5'-phosphoribosylformylglycinamidine
//
UNIQUE-ID - ACETYL-GLU
TYPES - Amino-Acid-Derivatives
COMMON-NAME - N-acetyl-L-glutamate
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 5)
DBLINKS - (LIGAND-CPD "C00624" NIL |kaipa| 3311532629 NIL NIL)
DBLINKS - (CAS "1188-37-0")
MOLECULAR-WEIGHT - 189.168
MONOISOTOPIC-MW - 189.0637224688
SMILES - O=C(O)CCC(NC(C)=O)C(=O)O
SYNONYMS - N-acetylglutamic acid
SYNONYMS - acetyl-glu
SYNONYMS - N-acetyl-glutamate
SYNONYMS - acetyl-glutamate
SYNONYMS - N-acetyl L-glutamic acid
SYNONYMS - NAG
//
UNIQUE-ID - 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - 5'-phosphoribosyl-N-formylglycineamide
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 9)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (PUBCHEM "440313" NIL |keseler| 3342456871 NIL NIL)
DBLINKS - (LIGAND-CPD "C04376" NIL |keseler| 3342456871 NIL NIL)
MOLECULAR-WEIGHT - 314.188
MONOISOTOPIC-MW - 314.05151660079997
SMILES - [H]C1(C([H])(C([H])(C(COP(O)(=O)O)(O1)[H])O)O)(NC(=O)CNC=O)
SYNONYMS - N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide
SYNONYMS - 5'-P-ribosyl-N-formylglycineamide
SYNONYMS - 5'-phosphoribosyl-N-formylglycinamide
SYNONYMS - 5'-phosphoribosyl-N-formylglycineamide
SYNONYMS - FGAR
SYNONYMS - 5-phosphoribosyl-N-formalglycineamide
SYNONYMS - 5'-phosphoribosyl-formylglycinamide
//
UNIQUE-ID - 5-PHOSPHO-RIBOSYL-GLYCINEAMIDE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - 5-phospho-ribosyl-glycineamide
CHEMICAL-FORMULA - (C 7)
CHEMICAL-FORMULA - (H 15)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 8)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C03838" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 286.178
MONOISOTOPIC-MW - 286.0566019787
SMILES - O1(C([H])(C([H])(O)C([H])(C1([H])COP(O)(O)=O)O)NC(CN)=O)
SYNONYMS - N1-(5-Phospho-D-ribosyl)glycinamide
SYNONYMS - 5'-phosphoribosylglycinamide
SYNONYMS - 5'-phosphoribosylglycineamide
SYNONYMS - 5'-p-ribosylglycinamide
SYNONYMS - 5'-p-ribosylglycineamide
SYNONYMS - GAR
//
UNIQUE-ID - N-FORMIMINO-GLYCINE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - N-formimino-glycine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "2140-03-6")
MOLECULAR-WEIGHT - 102.093
MONOISOTOPIC-MW - 102.0429274472
SMILES - C(O)(=O)CNC=N
SYNONYMS - formimino-glycine
SYNONYMS - formimino-gly
//
UNIQUE-ID - DIMETHYL-GLYCINE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - dimethylglycine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (CAS "1118-68-9")
MOLECULAR-WEIGHT - 103.121
MONOISOTOPIC-MW - 103.0633285383
SMILES - N(CC(O)=O)(C)C
SYNONYMS - N,N-dimethylglycine
SYSTEMATIC-NAME - glycine, N,N-dimethyl-
//
UNIQUE-ID - 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE
TYPES - Amino-Acid-Derivatives
COMMON-NAME - 2-(3-carboxy-3-aminopropyl)-L-histidine
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (PUBCHEM "440342" NIL |hopkinso| 3317070927 NIL NIL)
MOLECULAR-WEIGHT - 256.261
MONOISOTOPIC-MW - 256.1171550228
SMILES - c1(c(C(C(C(O[H])=O)(N([H])[H])[H])([H])[H])nc(C(C(C(C(O[H])=O)(N([H])[H])[H])([H])[H])([H])[H])n1[H])[H]
SYNONYMS - 2-amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid
//
UNIQUE-ID - CPD-6141
TYPES - N-Substituted-Amino-Acids
COMMON-NAME - N-methyl-β-alanine
CHEMICAL-FORMULA - (C 4)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 103.121
MONOISOTOPIC-MW - 103.0633285383
SMILES - C(NC)CC(O)=O
//
UNIQUE-ID - SARCOSINE
TYPES - N-Substituted-Amino-Acids
COMMON-NAME - sarcosine
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00213" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "107-97-1")
MOLECULAR-WEIGHT - 89.094
MONOISOTOPIC-MW - 89.0476784741
SMILES - C(=O)(O)CNC
SYNONYMS - N-methylglycine
//
UNIQUE-ID - CPD-6142
TYPES - N-Substituted-Amino-Acids
COMMON-NAME - N,N-dimethyl-β-alanine
CHEMICAL-FORMULA - (C 5)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 117.147
MONOISOTOPIC-MW - 117.0789786025
SMILES - C(N(C)C)CC(O)=O
//
UNIQUE-ID - CPD-6181
TYPES - N-Substituted-Amino-Acids
COMMON-NAME - β-alanine betaine
ATOM-CHARGES - (9 -1)
ATOM-CHARGES - (7 1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
MOLECULAR-WEIGHT - 131.174
MONOISOTOPIC-MW - 132.10245369880002
SMILES - C([N+](C)(C)C)CC([O-])=O
SYNONYMS - N,N,N-trimethyl-β-alanine
//
UNIQUE-ID - ASCORBATE
TYPES - Vitamins
COMMON-NAME - L-ascorbate
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00072" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "50-81-7")
MOLECULAR-WEIGHT - 176.126
MONOISOTOPIC-MW - 176.0320879894
SMILES - O1(C(=C(C(C1(C(O)CO)[H])=O)O)O)
SYNONYMS - vitamin C
SYNONYMS - ascorbate
SYNONYMS - L-ascorbate (vitamin C)
SYNONYMS - ascorbic acid
SYSTEMATIC-NAME - L-ascorbate acid
//
UNIQUE-ID - NIACINE
TYPES - Vitamins
COMMON-NAME - nicotinate
ATOM-CHARGES - (9 -1)
CHEMICAL-FORMULA - (C 6)
CHEMICAL-FORMULA - (H 4)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00253" NIL |kaipa| 3311532641 NIL NIL)
DBLINKS - (CAS "59-67-6")
MOLECULAR-WEIGHT - 122.103
MONOISOTOPIC-MW - 123.0320284099
SMILES - c1(ncc(cc1)C(=O)[O-])
SYNONYMS - 3-pyridinecarboxylic acid
SYNONYMS - nicotinic acid
SYNONYMS - wampocap
SYNONYMS - nicolar
SYNONYMS - nicocap
SYNONYMS - nicobid
SYNONYMS - nico-400-
SYNONYMS - nicamin
SYNONYMS - niacin
SYNONYMS - niacine
SYNONYMS - vitamin B3
SYSTEMATIC-NAME - 3-pyridinecarboxylic acid
//
UNIQUE-ID - BIOTIN
TYPES - Vitamins
COMMON-NAME - biotin
CHEMICAL-FORMULA - (C 10)
CHEMICAL-FORMULA - (H 16)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 3)
CHEMICAL-FORMULA - (S 1)
COMMENT - Biotin was first discovered at the turn of the 20th century as a yeast growth factor, and was named bios
/|CITS: [Wildiers01]|.
/30 years later, the compound was purified from egg yolk by Koegl and Toennis |CITS: [Koegl36]|.
/In a completely unrelated research, Gyoergy and his colleagues discovered biotin in liver in 1931,
/and isolated it in 1941. They named it vitamin H (for the German word for skin: Haut) |CITS: [Vigneaud41]|.
/At the same time, another group, which was working on rhizobia, also identified it as an essential cofactor, which they
/named coenzyme R|CITS: [Allison38]|.
/Already in 1933, Gyoergy suggested that coenzyme R, bios and vitamin H were all the same molecule.
/The structure of biotin was solved in 1941 -1942 |CITS: [Vigneaud41B][Melville42]|.
/In 1949 the first evidence was published demonstrating the biochemical role of biotin in carboxylation reactions,
/|CITS: [Lardy49]|, and in 1958 it was suggested that biotin was probably
/associated with an enzyme |CITS: [13560478]|.
/Shortly after this finding, Lynen et al |CITS: [Lynen61]| described biotin's biological function as a cofactor
/ in the biotin-dependent carboxylases.
/
/(This historical background is adapted from |CITS: [12658511]|).
DBLINKS - (LIGAND-CPD "C00120" NIL |kaipa| 3311532642 NIL NIL)
DBLINKS - (CAS "58-85-5")
MOLECULAR-WEIGHT - 244.308
MONOISOTOPIC-MW - 244.0881630803
SMILES - [H]C12(CSC(CCCCC(=O)O)C([H])(NC(=O)N1)2)
SYNONYMS - vitamin H
SYNONYMS - coenzyme R
SYNONYMS - d-biotin
//
UNIQUE-ID - THIAMINE
TYPES - Vitamins
COMMON-NAME - thiamin
ATOM-CHARGES - (9 1)
CHEMICAL-FORMULA - (C 12)
CHEMICAL-FORMULA - (H 17)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 1)
CHEMICAL-FORMULA - (S 1)
COMMENT - Thiamin(e), also known as vitamin B1, is known to play a fundamental role in energy metabolism.
/Its discovery followed from the original early research on the anti-beriberi factor found in rice bran.
/Beriberi, a neurological disease, was particularly prevalent in Asia, where the refining of rice
/resulted in the removal of the thiamin-containing husk |CITS: [Begley96]|.
/The anti-beriberi substance was crystallized from rice polishings by Jansen and Donath in 1926
/|CITS: [Jansen26]|.
/The structure and synthesis of thiamine were reported by Williams |CITS: [Williams38]|.
/The compound was named thiamine when it was believed to be an amine. When it became clear that it
/does not include an amine group, the 'e' was dropped, and the name was changed to thiamin |CITS:[16550223]|.
DBLINKS - (CAS "67-03-8" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00378" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "59-43-8")
MOLECULAR-WEIGHT - 265.352
MONOISOTOPIC-MW - 265.1123068786
SMILES - OCCc1(c([n+](cs1)Cc2(c(nc(C)nc2)N))C)
SYNONYMS - thiamine
SYNONYMS - vitamin B1
//
UNIQUE-ID - RIBOFLAVIN
TYPES - Vitamins
COMMON-NAME - riboflavin
CHEMICAL-FORMULA - (C 17)
CHEMICAL-FORMULA - (H 20)
CHEMICAL-FORMULA - (N 4)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (PUBCHEM "6759" NIL |keseler| 3368390651 NIL NIL)
DBLINKS - (LIGAND-CPD "C00255" NIL |kaipa| 3311532642 NIL NIL)
DBLINKS - (CAS "83-88-5")
MOLECULAR-WEIGHT - 376.368
MONOISOTOPIC-MW - 376.1382843954
SMILES - C(CO)(C(C(Cn3(c1(c(cc(C)c(c1)C)n=c2(C(=O)NC(=O)N=c23))))O)O)O
SYNONYMS - vitamin B2
//
UNIQUE-ID - PYRIDOXAL_PHOSPHATE
TYPES - Vitamins-B6
COMMON-NAME - pyridoxal 5'-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 10)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00018" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "54-47-7")
MOLECULAR-WEIGHT - 247.144
MONOISOTOPIC-MW - 247.0245735688
SMILES - c1(c(c(c(c(n1)C)O)C=O)COP(=O)(O)O)
SYNONYMS - PLP
SYNONYMS - pyridoxal phosphate
SYNONYMS - pyridoxal-5P
SYNONYMS - pyridoxal 5-phosphate
SYNONYMS - pyridoxal-P
//
UNIQUE-ID - PYRIDOXAMINE
TYPES - Vitamins-B6
COMMON-NAME - pyridoxamine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 2)
DBLINKS - (LIGAND-CPD "C00534" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "85-87-0")
MOLECULAR-WEIGHT - 168.195
MONOISOTOPIC-MW - 168.0898776398
SMILES - C(N)c1(c(O)c(C)ncc(CO)1)
SYNONYMS - PM
//
UNIQUE-ID - PYRIDOXAMINE-5P
TYPES - Vitamins-B6
COMMON-NAME - pyridoxamine 5'-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 13)
CHEMICAL-FORMULA - (N 2)
CHEMICAL-FORMULA - (O 5)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "529-96-4" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (LIGAND-CPD "C00647" NIL |kr| 3346617699 NIL NIL)
MOLECULAR-WEIGHT - 248.175
MONOISOTOPIC-MW - 248.05620804820003
SMILES - c1(c(c(ncc(COP(O)(O)=O)1)C)O)CN
SYNONYMS - pyridoxamine phosphate
//
UNIQUE-ID - PYRIDOXINE-5P
TYPES - Vitamins-B6
COMMON-NAME - pyridoxine-5'-phosphate
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 12)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 6)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (CAS "447-05-2" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (LIGAND-CPD "C00627" NIL |kr| 3346617701 NIL NIL)
MOLECULAR-WEIGHT - 249.16
MONOISOTOPIC-MW - 249.040223633
SMILES - O(P(O)(=O)O)Cc1(c(c(O)c(nc1)C)CO)
SYNONYMS - pyridoxine-phosphate
SYNONYMS - pyridoxine-5P
SYNONYMS - pyridoxine-P
//
UNIQUE-ID - PYRIDOXINE
TYPES - Vitamins-B6
COMMON-NAME - pyridoxine
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 11)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00314" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "65-23-6")
MOLECULAR-WEIGHT - 169.18
MONOISOTOPIC-MW - 169.0738932246
SMILES - c1(c(ncc(c1CO)CO)C)O
SYNONYMS - vitamin B6
SYNONYMS - 2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine
//
UNIQUE-ID - PYRIDOXAL
TYPES - Vitamins-B6
COMMON-NAME - pyridoxal
CHEMICAL-FORMULA - (C 8)
CHEMICAL-FORMULA - (H 9)
CHEMICAL-FORMULA - (N 1)
CHEMICAL-FORMULA - (O 3)
DBLINKS - (LIGAND-CPD "C00250" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "66-72-8")
MOLECULAR-WEIGHT - 167.164
MONOISOTOPIC-MW - 167.0582431604
SMILES - c1(c(ncc(c1C=O)CO)C)O
//
UNIQUE-ID - ADENOSYLCOBALAMIN
TYPES - Vitamins-B12
COMMON-NAME - coenzyme B12
ATOM-CHARGES - (72 -1)
ATOM-CHARGES - (24 1)
CHEMICAL-FORMULA - (C 72)
CHEMICAL-FORMULA - (H 101)
CHEMICAL-FORMULA - (N 18)
CHEMICAL-FORMULA - (O 17)
CHEMICAL-FORMULA - (P 1)
CHEMICAL-FORMULA - (COBALT 1)
DBLINKS - (LIGAND-CPD "C00194" NIL |hopkinso| 3315332465 NIL NIL)
DBLINKS - (CAS "13870-90-1" NIL |hopkinso| 3315332465 NIL NIL)
MOLECULAR-WEIGHT - 1580.604
MONOISOTOPIC-MW - 1580.6739956535
SMILES - C7(C)(C9(C(CC(=O)N)(C)C(CCC(=O)N)C8(=CC2(C(C)(C)C(CCC(=O)N)C1(=C(C)C5(C3(C)(CCC(=O)NCC([H])(OP(OC%15(C(CO)OC(N%13(C=N([Co+]4(N1=2)(N6(C(C)(C([H])(C(CC(=O)N)3)N4=5)C(CC(=O)N)(C)C(CCC(N)=O)C6=7))(N8=9)CC%10(OC(C(O)C(O)%10)n%12(cnc%11(c(N)ncnc%11%12))))c%14(c%13cc(C)c(C)c%14)))C(O)%15))(=O)[O-])C)))))))
SYNONYMS - adenosylcobalamin
SYNONYMS - Cobamide coenzyme
SYNONYMS - Deoxyadenosylcobalamin
SYNONYMS - Cobamamide
SYNONYMS - Vitamin B12 coenzyme
SYNONYMS - Cobamamid
SYNONYMS - 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide
SYNONYMS - Cobinamide, Co-(5'-deoxyadenosine-5') derivative hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole
SYNONYMS - (5'-Deoxy-5'-adenosyl)cobamide coenzyme
SYNONYMS - (5,6-dimethylbenzimidazolyl)cobamide coenzyme
SYNONYMS - a-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
SYNONYMS - 5'-Deoxy-5'-adenosylcobalamin
SYNONYMS - 5'-Deoxyadenosyl vitamin B12
SYNONYMS - 5'-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide
SYNONYMS - 5'-Deoxyadenosylcobalamin
SYNONYMS - 5,6-Dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide
SYNONYMS - Calomide
SYNONYMS - Cobalamin coenzyme
SYNONYMS - Cobalamin, Co-(5'-deoxy-5'-adenosyl)-
SYNONYMS - Cobamide coenzyme, (5'-deoxy-5'-adenosyl)-
SYNONYMS - Cobamide coenzyme, (5,6-dimethyl-1H-benzimidazolyl)-
SYNONYMS - Cobinamide, Co-(5'-deoxyadenosine-5') deriv.,
SYNONYMS - Cobinamide, Co-(5'-deoxyadenosine-5') deriv., hydroxide, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole
SYNONYMS - DBC coenzyme
SYNONYMS - Dibencozide
SYNONYMS - Funacomide
SYNONYMS - Vitamin B12, Co-(5'-deoxy-5'-adenosyl) deriv.
//
UNIQUE-ID - 5-10-METHENYL-THF
TYPES - 5-10-METHENYL-THF-GLU-N
COMMON-NAME - 5,10-methenyl-THF
ATOM-CHARGES - (34 1)
CHEMICAL-FORMULA - (C 20)
CHEMICAL-FORMULA - (H 22)
CHEMICAL-FORMULA - (N 7)
CHEMICAL-FORMULA - (O 6)
DBLINKS - (LIGAND-CPD "C00445" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "7444-29-3")
MOLECULAR-WEIGHT - 456.437
MONOISOTOPIC-MW - 456.16315647519997
SMILES - [H]n2(c(N)nc1(NCC3(CN(C=[N+](c1c(=O)2)3)c4(ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O))))
SYNONYMS - n5-n10-CH-THF
SYNONYMS - n5-n10-methenyltetrahydrofolate
SYNONYMS - CH-THF
SYNONYMS - 5,10-methenyltetrahydrofolate
SYNONYMS - anhydroleucovorin
SYNONYMS - methenyl-tetrahydrofolate
SYNONYMS - methenyl-THF
SYNONYMS - methenyl-H4F
//
UNIQUE-ID - DPG
TYPES - Glycerates
COMMON-NAME - 1,3-diphosphateglycerate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 8)
CHEMICAL-FORMULA - (O 10)
CHEMICAL-FORMULA - (P 2)
DBLINKS - (LIGAND-CPD "C00236" NIL |kr| 3346617699 NIL NIL)
DBLINKS - (CAS "1981-49-3")
MOLECULAR-WEIGHT - 266.038
MONOISOTOPIC-MW - 265.9592694978
SMILES - C(O)(COP(=O)(O)O)C(OP(=O)(O)O)=O
SYNONYMS - glycerate 1,3-diphosphate
SYNONYMS - 3-phospho-D-glyceroyl-phosphate
SYNONYMS - 3-phosphoglyceroyl-P
SYNONYMS - P-glyceroyl-P
SYNONYMS - phosphoglyceroyl-P
SYNONYMS - 3-phosphoglyceroyl-phosphate
SYNONYMS - 3-P-glyceroyl-P
SYNONYMS - DPG
SYNONYMS - 13-DPG
SYNONYMS - glycerate 1,3-bisphosphate
SYNONYMS - 1,3-biphosphoglycerate
//
UNIQUE-ID - 2-PG
TYPES - Glycerates
COMMON-NAME - 2-phosphoglycerate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00631" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "2553-59-5")
MOLECULAR-WEIGHT - 186.058
MONOISOTOPIC-MW - 185.9929390894
SMILES - O=C(O)C(CO)OP(=O)(O)O
SYNONYMS - 2-PGA
SYNONYMS - phosphoglycerate
SYNONYMS - 2-phosphoglyceric acid
SYNONYMS - 2-PG
SYNONYMS - 2-P-glycerate
SYNONYMS - glycerate 2-phosphate
SYNONYMS - 2-phospho-D-glycerate
SYNONYMS - 2-P-D-glycerate
SYNONYMS - D-Glycerate 2-phosphate
//
UNIQUE-ID - GLYCERATE
TYPES - Glycerates
COMMON-NAME - glycerate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 6)
CHEMICAL-FORMULA - (O 4)
DBLINKS - (CAS "473-81-4" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (LIGAND-CPD "C00258" NIL |kr| 3346617700 NIL NIL)
DBLINKS - (CAS "6000-40-4")
MOLECULAR-WEIGHT - 106.078
MONOISOTOPIC-MW - 106.026608681
SMILES - O=C(O)C(O)CO
SYNONYMS - (R)-glycerate
SYNONYMS - D-glycerate
//
UNIQUE-ID - G3P
TYPES - Glycerates
COMMON-NAME - 3-phosphoglycerate
CHEMICAL-FORMULA - (C 3)
CHEMICAL-FORMULA - (H 7)
CHEMICAL-FORMULA - (O 7)
CHEMICAL-FORMULA - (P 1)
DBLINKS - (LIGAND-CPD "C00197" NIL |kr| 3346617701 NIL NIL)
DBLINKS - (CAS "820-11-1")
MOLECULAR-WEIGHT - 186.058
MONOISOTOPIC-MW - 185.9929390894
SMILES - O=C(O)C(O)COP(=O)(O)O
SYNONYMS - 3-phospho-(R)-glycerate
SYNONYMS - 3-phospho-glyceric acid
SYNONYMS - G3P
SYNONYMS - 3-PG
SYNONYMS - 3-P-glycerate
SYNONYMS - glycerate 3-phosphate
SYNONYMS - 3-phospho-D-glycerate
SYNONYMS - 3-P-D-glycerate
SYNONYMS - glycerate-3-P
SYNONYMS - D-Glycerate 3-phosphate
SYNONYMS - phosphoglycerate
SYNONYMS - 3-PGA
//