mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@H]1[C@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> is (4alpha->8)-bis-4'-O-methylgallocatechin. It is also related to or classified as proanthocyanidin, biflavonoid, hydroxyflavan, methoxyflavan.
The molecule <smiles>O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> is 2-formylporphyrin. It is also related to or classified as aldehyde . It is also related to or classified as beta-formylporphyrin.
The molecule <smiles>COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate. Its functional parent is 2-aminoacrylic acid. Its functional parent is tert-butanol.  It is also related to or classified as methyl ester . It is also related to or classified as carbamate ester, quinolines, aromatic ether.
The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that has octanoyl as the 1-acyl group. It is a 1-monooctanoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-octanoyl-sn-glycerol.
The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is an acetamide and a dipeptide.
The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)O)OC)N</smiles> is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes, an aromatic ether, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
The molecule <smiles>C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O</smiles> is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C</smiles> is mifepristone. It has the role of hormone antagonist. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of abortifacient. It is also related to or classified as 3-oxo-Delta(4) steroid .  It is also related to or classified as acetylenic compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO</smiles> is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> is epicatechin-(4beta->8)-4'-O-methylgallocatechin. It has the role of metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>O=C1CCNC(=O)N1</smiles> is A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a glutathione derivative and a tripeptide. It derives from an indole-3-methanol.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)OP(=O)(O)O</smiles> is a carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. It is a gluconic acid derivative and a carbohydrate phosphate. It derives from a 2-amino-2-deoxy-D-gluconic acid. It is a conjugate acid of a D-glucosaminic acid 6-phosphate(2-).
The molecule <smiles>C[N+](C)(C)CCCC([O-])=O</smiles> is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is gamma-aminobutyrate. Its functional parent is gamma-aminobutyric acid zwitterion. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCCCC/C=C\\CCCCCCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(O)c(O)c1</smiles> is epigallocatechin-(4beta->8)-4'-O-methylgallocatechin. It has the role of metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate.
The molecule <smiles>C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O</smiles> is a member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has a role as a fungal metabolite. It is a heptaketide, a tetrol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzyl alcohols and a member of phenols. It derives from a pyriculol.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of one thymidine residue and and two deoxycytidine residues, with in a complementary strand a repeating sequence of two deoxyguanosine residues and one deoxyadenosine residue, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TCC)] and a poly[d(GGA)].
The molecule <smiles>CC(CCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 11-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a medium-chain fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of an 11-hydroxylauric acid.
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1</smiles> is epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate. It has the role of metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> is A monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as lactol .    It is also related to or classified as 4-hydroxybenzoate ester . It is also related to or classified as bridged compound, O-acyl carbohydrate, cyclic acetal, monoterpene glycoside.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)OP(=O)(O)O)O)O)O</smiles> is a ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has a role as a metabolite. It derives from a D-ribose.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. It derives from an oscr#18. It is a conjugate acid of an oscr#18-CoA(4-).
The molecule <smiles>C[C@H](CC(CC(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1[C@H](NCC1O)C(=O)O</smiles> is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.
The molecule <smiles>CC[C@H]([C@H](CCN1C(=CN=C2C1=NC(=O)NC2=O)C)O)O</smiles> is a pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid.
The molecule <smiles>COc1cccc2CC(OC(=O)c12)c1ccc(O)cc1</smiles> is scorzotomentosin, (rac)-. It has the role of metabolite. It is also related to or classified as 2-benzopyran.
The molecule <smiles>CS(=O)(=O)CC[C@@H](C(=O)O)N</smiles> is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.
The molecule <smiles>[H]C(C1=CC=C(O1)[N+]([O-])=O)=C1C(=O)NN(C1=O)C1=CC=C(C=C1)C(=O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1. It has the role of EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as ethyl ester . It is also related to or classified as furans, C-nitro compound, benzoate ester, pyrazolidines.
The molecule <smiles>CCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a butyrate.
The molecule <smiles>CC(=O)c1ccc(O)cc1</smiles> is A monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as monohydroxyacetophenone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleylglycerone 3-phosphate.
The molecule <smiles>CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is methacrylic acid. It is a conjugate acid of methacrylyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCO.O.O.[Cl-].[Cl-]</smiles> is a hydrate that is the dihydrate form of thiamine hydrochloride. It has a role as a B vitamin. It contains a thiamine hydrochloride.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)C4(CC5=CC=CC=C5C4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>Oc1cccc2\C(OC(=O)c12)=C\c1ccc(O)c(O)c1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of  Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as gamma-lactone . It is also related to or classified as isobenzofuranone.
The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative.
The molecule <smiles>CN[C@]1(CCCCC1=O)C2=CC=CC=C2Cl</smiles> is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine.
The molecule <smiles>CC1(C)[C@]2([C@](CC([C@@]1(C2)[H])=O)(CO)[H])[H]</smiles> is A cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as cyclic monoterpene ketone, monoterpenoid, carbobicyclic compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC1C(O1)(C)C)/C)/C)C</smiles> is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[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</smiles> is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside.
The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O</smiles> is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C2Cc3cccc(O)c3C(=O)O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is hydrangenol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as monosaccharide derivative, dihydroisocoumarins.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])[Se]</smiles> is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-selenocysteine.
The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>CC(C)CC(C(=O)NC/C=C/C=C\\C=C\\C(=C\\C=C/C=C(/C)\\C(CC(=O)N/C(=C\\C=C\\C=C\\C(C)C(=O)O)/C)O)\\C)O</smiles> is a polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an enamine, a secondary alcohol, a polyketide, a polyene antibiotic and a monocarboxylic acid amide.
The molecule <smiles>[Fe]</smiles> is an iron group element atom that has atomic number 26. It has the role of micronutrient. It has the role of Escherichia coli metabolite. It is also related to or classified as iron group element atom.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](O)[C@H]2[C@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> is A lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. Its functional parent is pinoresinol. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as furofuran.
The molecule <smiles>Oc1cc2cc([nH]c2cc1O)C([O-])=O</smiles> is 5,6-dihydroxyindole-2-carboxylate. It has the role of human metabolite. It is a conjugate acid of 5,6-dioxidoindole-2-carboxylate. It is also related to or classified as dihydroxyindole, indolecarboxylate.
The molecule <smiles>CC(C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate.
The molecule <smiles>CCO[C@@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O</smiles> is a monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has a role as a PPARgamma agonist, a hypoglycemic agent and a PPARalpha agonist. It is a member of pyrroles, a monocarboxylic acid, a methyl sulfide and an aromatic ether.
The molecule <smiles>C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\\C)OC)(NC(=O)O2)O</smiles> is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid.
The molecule <smiles>FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is A member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester.  It is also related to or classified as triflate ester . It is also related to or classified as quinolines.
The molecule <smiles>Cc1c[nH]cn1</smiles> is imidazole substituted at position 4 by a methyl group. It has the role of carcinogenic agent. It has the role of reaction intermediate. It is also related to or classified as imidazoles.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 24-hydroxy steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C=O</smiles> is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.
The molecule <smiles>O[C@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as isobenzofuranone.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a L-lysine and a D-glutamic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.