mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C</smiles> is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)O)N</smiles> is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate.
The molecule <smiles>CC(C)CC(O)=O</smiles> is A C5, branched-chain saturated fatty acid. It has the role of mammalian metabolite. It has the role of plant metabolite. It is a conjugate acid of isovalerate.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as methylbutyric acid, branched-chain saturated fatty acid.
The molecule <smiles>OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has the role of fundamental metabolite. It is a conjugate acid of citrate(4-). It is also related to or classified as citrate anion, tricarboxylic acid trianion.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-).
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O</smiles> is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.
The molecule <smiles>C1CSC2=N[C@H](CN21)C3=CC=CC=C3</smiles> is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.
The molecule <smiles>COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.
The molecule <smiles>C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2[C@@H]6[C@]1(C7=CC=CC=C7N6)O</smiles> is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.
The molecule <smiles>C(CCl)OP(=O)(OCCCl)OCCCl</smiles> is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.
The molecule <smiles>C(C(=O)O)(F)F</smiles> is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.
The molecule <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCCCCC)C(=O)O)CCCCCCCC</smiles> is Rubratoxin acid E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(NC2=O)C)O</smiles> is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
The molecule <smiles>C(C(=O)C(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).
The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. Its functional parent is hexan-1-ol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. Its functional parent is 5-hydroxyferulic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.
The molecule <smiles>C1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)OC1</smiles> is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of methoxybenzenes, a member of phenols and a primary alcohol.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is CDP-4-dehydro-3,6-dideoxy-D-glucose. Its functional parent is CDP-D-glucose. It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-D-glucose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-).
The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.
The molecule <smiles>Cc1cc(C2CCCCC2)n(O)c(=O)c1</smiles> is A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, respectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has the role of antibacterial agent. It has the role of antiseborrheic. It is also related to or classified as hydroxypyridone antifungal drug, cyclic hydroxamic acid, pyridone.
The molecule <smiles>C(=C/C(=O)O)\\C=C\\C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.
The molecule <smiles>Oc1nc(O)nc(NC2CC2)n1</smiles> is A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has the role of mouse metabolite. Its functional parent is ammelide. It is also related to or classified as monoamino-1,3,5-triazine, dihydroxy-1,3,5-triazine.
The molecule <smiles>CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=C(O4)C(C)(C)OC)O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound.
The molecule <smiles>CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate.
The molecule <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is aklavinone. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as anthracycline . It is also related to or classified as tetracenequinones.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O</smiles> is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen.
The molecule <smiles>CN1CCC[C@H]1C2=C[N+](=CC=C2)[O-]</smiles> is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.
The molecule <smiles>CCOC(=O)CCC=O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.
The molecule <smiles>C(C(C(C(C(=N)CO)O)O)O)O</smiles> is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane.
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> is N-acetyl-D-galactosaminate. Its functional parent is D-galactonate. It is also related to or classified as galactonates.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> is A CDP-sugar in which the sugar component is 3,6-dideoxy-D-mannose. It is a conjugate acid of CDP-3,6-dideoxy-D-mannose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-).
The molecule <smiles>CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(17Z)-hexacosenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O.[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A.
The molecule <smiles>CC(C)[NH2+]CC(C1=CC=C(C=C1)NS(=O)(=O)C)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.
The molecule <smiles>O1[C@@]23[C@@]1(C(O[C@]2([C@@]4(O[C@@]4(C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]5([C@@]([C@@H]3OC(=O)C)([C@H](OC(=O)C[C@@H]5OC(=O)C)C)[H])C)C)[H])[H])=O)C</smiles> is briaexcavatin A. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O</smiles> is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.
The molecule <smiles>O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has the role of alkylating agent. It has the role of antineoplastic agent. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as aziridines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).
The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](CC4)(C(C5)=C)[H])[H]</smiles> is Gibberellin A4&A7. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C(O)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is a conjugate base of a hydroxymethylphosphonic acid.
The molecule <smiles>CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)O)O</smiles> is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.
The molecule <smiles>ClC1=CC=C(C2=CC=C(C(=O)C[C@H](CSC3=CC=CC=C3)C(O)=O)C=C2)C=C1</smiles> is Tanomastat.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@H](C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-D-alanine.
The molecule <smiles>CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an ascr#29(1-).
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-valine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a glycine.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=CNC5=CC=CC=C54</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate.
The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)CC)C</smiles> is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)N[C@@H]3CCN(C3)CC4=CC=CC=C4)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.
The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3C(=O)/C(=C(\\C)/[O-])/C(=O)N3)C</smiles> is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione.
The molecule <smiles>C1=C(C(=C(N1)C[NH3+])CC(=O)[O-])CCC(=O)[O-]</smiles> is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; 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 porphobilinogen.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/CO)C(=O)O)CCCCCCCC</smiles> is Rubratoxin acid C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N</smiles> is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.
The molecule <smiles>C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has the role of xenobiotic metabolite. Its functional parent is cyclohexanol. It is also related to or classified as phthalic acid monoester.