jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)N
The molecule is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.
SMILES: CCCCCOC1=CC=CC=C1/C(=C\\SC)/[N+]2=CNC=C2
The molecule is an imidazolium ion resulting from the protonation of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of a neticonazole.
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C
The molecule is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).
SMILES: CCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
The molecule is a sphingoid that is the C16 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+).
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It derives from a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)OO
The molecule is a hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a secondary allylic alcohol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.
SMILES: CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]
The molecule is a phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an ethyl 4-hydroxybenzoate sulfate.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
The molecule is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines.
SMILES: CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antineoplastic agent, an antimalarial and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone and an organic heterotricyclic compound.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N
The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).
SMILES: C=CCC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate.
SMILES: CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C
The molecule is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.
SMILES: CCNC(=O)CC[C@@H](C(=O)O)N
The molecule is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
SMILES: CCCCCCCCCC(=O)N[C@H](C(=O)O)O
The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. It derives from a decanoic acid. It is a conjugate acid of a N-decanoyl-(2S)-hydroxyglycinate.
SMILES: CCC(C)CC(C)(CC(=O)O[C@H]1C[C@]2(C[C@@H]/3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]4([C@H](C/C=C3/C)[C@H](OC(=O)[C@@H]4O)C)O)C)O
The molecule is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound.
SMILES: CC(=O)C(C1=CC=CC=C1)O
The molecule is a secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1. It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone.
SMILES: CC1=NC=C(C(=N1)N)COP(=O)([O-])OP(=O)([O-])[O-]
The molecule is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine.
SMILES: C1=CC(C=CC1O)(CC(=O)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a plant metabolite. It is a conjugate base of a prephenic acid.
SMILES: C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CCC(=O)O)CCC(=O)O)C(=O)O
The molecule is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
SMILES: C1CC[N+](CC1)(CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O)[O-]
The molecule is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid.
SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has a role as an Arabidopsis thaliana metabolite. It is a N-glycosyldihydrozeatin and an alpha-D-glucoside.
SMILES: CCCC(C(=O)CCC(=O)C/C=C\\CCCCCC(=O)O)O
The molecule is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secondary alpha-hydroxy ketone.
SMILES: CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C
The molecule is a 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has a role as a metabolite. It is a macrolide and an enone.
SMILES: C1=CC(=C(C=C1Cl)O)O
The molecule is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol.
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC
The molecule is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan.
SMILES: CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCC2=CC=CC=C2)O)O
The molecule is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine.
SMILES: CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.C/C(=C/C(=O)C)/O.[Ir]
The molecule is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.
SMILES: C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O)CCO
The molecule is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-).
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
The molecule is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
SMILES: COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
The molecule is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.
SMILES: C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(C)C)C
The molecule is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.
SMILES: CC1=CC(=CC=C1)CO
The molecule is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.
SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C
The molecule is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of a (S)-camphorsulfonate. It is an enantiomer of a (R)-camphorsulfonic acid.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate.
SMILES: C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
The molecule is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-).
SMILES: C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)CC/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
SMILES: C1CC2=C(C(C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl
The molecule is a member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5. It is a member of imidazoles, an organochlorine compound and a dibenzannulene. It derives from a hydride of a dibenzo[a,d][7]annulene.
SMILES: C1=CC(=CC=C1O)[O]
The molecule is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones.
SMILES: COC(=O)[C@@]1([C@@H](CCC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O)O
The molecule is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol.
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O
The molecule is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate.
SMILES: CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]
The molecule is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid.
SMILES: CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CN=C(NO)N(CCC[C@@H](C(=O)[O-])[NH3+])O
The molecule is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative.
SMILES: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)O
The molecule is the beta-anomer of D-fructofuranose 2-phosphate. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-).
SMILES: CC(=O)OCC[C@@H](C(=O)O)N
The molecule is the O-acetyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is an O-acetylhomoserine and an acetyl-amino acid. It derives from a L-homoserine. It is an enantiomer of an O-acetyl-D-homoserine. It is a tautomer of an O-acetyl-L-homoserine zwitterion.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]
The molecule is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a cyclic tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a ferroheme b.
SMILES: C1C(CC(=O)C=C1[O-])O
The molecule is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a dihydrophloroglucinol.
SMILES: COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O
The molecule is a flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol and a dimethoxybenzene.
SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)O
The molecule is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.
SMILES: [H+].C1=CC(=C(N=C1)C(=O)[O-])C(=O)[O-]
The molecule is a carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has a role as a human metabolite and a mouse metabolite. It is a carboxypyridinecarboxylate and a quinolinate. It is a conjugate base of a quinolinic acid. It is a conjugate acid of a quinolinate(2-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
SMILES: CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)OC4=C3C=CC(=C4)O)O)C
The molecule is a member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has a role as a plant metabolite. It is a member of coumestans, an olefinic compound, an organic heterotetracyclic compound, a delta-lactone and a polyphenol. It derives from a coumestrol.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3N=N2)N)COP(=O)(O)O)O
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a 2'-deoxyribonucleoside 5'-monophosphate, a member of triazolopyrimidines, a N-glycosyl compound and a nucleoside monophosphate analogue. It derives from an 8-azaadenine.
SMILES: C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
The molecule is a stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3S)-trans-epsilon-viniferin.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
SMILES: C(=O)(N)NC(=O)[O-]
The molecule is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative.
SMILES: CC[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O
The molecule is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.
SMILES: CC(=O)O[C@@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O
The molecule is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
SMILES: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
The molecule is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
The molecule is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)OS(=O)(=O)O
The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]
The molecule is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-).