mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[NH2+][C@@H](CC1=C(N=CN1C)S)C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Skeletocutin M. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>C(=C\C(=C/C=O)\O)\C(=O)O</smiles> is (2Z,4E)-4-hydroxymuconic semialdehyde. It is a conjugate acid of (2Z,4E)-4-hydroxymuconic semialdehyde(1-). It is also related to or classified as 3-oxo aldehyde . It is also related to or classified as muconic semialdehyde, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate base of a threo-3-methyl-L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(2-).
The molecule <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C2C(=CC(=C1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[Fe+]O2</smiles> is Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate]. It is also related to or classified as organic anion, iron coordination entity.
The molecule <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC([O-])=O)O</smiles> is A docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1</smiles> is the (-)-enantiomer of catechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O</smiles> is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C5(C)C)[H])[H])C</smiles> is mogroside III-C3(1->6). It has the role of plant metabolite. Its functional parent is Mogroside II-E.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
The molecule <smiles>Cl.CC1=CC2=C(NC=C2CCN)C=C1</smiles> is the hydrochloride salt of 5-methyltryptamine. It has the role of serotonergic agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F</smiles> is A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of alpha-adrenergic antagonist. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as fluorine molecular entity, N-alkylpiperazine, thioxanthenes.
The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a cobalt-sirohydrochlorin.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A58. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(OC=7C(=C(C=CC7)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C8=C(C(=CC(=C8)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O4)O5)=O)CO1)O6)O3)=O</smiles> is Fe(III)-{di[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate}(4-). Its functional parent is [N-(2,3-dihydroxybenzoyl)-L-seryl]2-N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\CC(=O)O)C</smiles> is Skeletocutin O. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has the role of fungal metabolite. It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate.  It is also related to or classified as diester . It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer.
The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).
The molecule <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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Nc1ncnc(N)c1NC=O</smiles> is A member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is also related to or classified as aminopyrimidine, formamidopyrimidine.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O)OO</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC(C)CCC3=CC=CC=C3)C)C</smiles> is 2,5-dimethyl-4-[[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thio]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C(CCCCCC(=O)O)CCCCCBr</smiles> is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It derives from a dodecanoic acid.
The molecule <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosinium having D-configuration. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-tyrosine. It is also related to or classified as tyrosinium .
The molecule <smiles>C1([C@H](CO)NC(=O)C2=C3C(=CC=C2)O[Fe-3]456(O3)OC7=C(C=C(C=C7O4)[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)N[C@H](C(OC[C@@H](C([O-])=O)NC(=O)C9=C(C(=CC(=C9)[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O5)O6)=O)CO1)=O</smiles> is the name is a guess. Major species at pH 7.3. Its functional parent is N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A  monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrazolidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C=NO)CC</smiles> is an aliphatic aldoxime resulting from the formal condensation of the carbonyl group of n-butanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.
The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(CC4)C(C5O)=C</smiles> is Gibberellin A64. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O(CCCCCCC)S([O-])(=O)=O</smiles> is heptyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-) .
The molecule <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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)C(=O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end.
The molecule <smiles>[N+](=O)([O-])[O-].[Na+]</smiles> is the inorganic nitrate salt of sodium. It has a role as a fertilizer. It is an inorganic sodium salt and an inorganic nitrate salt.
The molecule <smiles>Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a conjugate acid of ddTTP(4-). It is also related to or classified as thymidine phosphate, pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate.
The molecule <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC=C4)=O)=O)[H])=O)[H])=O</smiles> is Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin(3-). Its functional parent is enterobactin(6-). It is also related to or classified as organic anion, iron coordination entity.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O</smiles> is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.
The molecule <smiles>C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC/C(=N\\N(C)C)/C1=C(NC2=C1C=C(C=C2)C(=O)C)O</smiles> is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines.
The molecule <smiles>OS(=O)c1ccccc1</smiles> is benzenesulfinic acid. It is a conjugate acid of benzenesulfinate. It is also related to or classified as organosulfinic acid .
The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N[C@H](CC(=O)O)C3=CC=C(C=C3)O</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound and a member of phenols.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>OC(=O)\C=C/C=C\C(O)=O</smiles> is the cis,cis-isomer of  muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It is also related to or classified as muconic acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>O=C1O[C@H](CC[C@@H](O)C(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 7'beta-hydroxyzearalenone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C1(N[C@]2(COC([C@@]3(COC([C@]([H])(COC2=O)NC(C4=C5C(O[Fe-3]67(OC8=C(C(N3)=O)C=C(C=C8O6)[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)(O5)OC%10=C1C=CC=C%10O7)=CC(=C4)[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O)=O)=O)[H])=O)[H])=O</smiles> is Fe(III)-di(C-5-deoxy-beta-D-glucosyl)-enterobactin(3-). Its functional parent is enterobactin(6-). It is also related to or classified as organic anion, iron coordination entity.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A54. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4</smiles> is 3-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-6-methyl-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC(=O)[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC</smiles> is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCCCC(C(=O)O)C(C(=O)O)CC(=O)O)C</smiles> is Skeletocutin Q. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO</smiles> is A diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has the role of volatile oil component. It has the role of antileishmanial agent. It has the role of plant metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as polyprenol.
The molecule <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]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-altrose.
The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)CCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 5′beta-hydroxyzearalenone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CCCC/C=C/CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a trans-double bond at position C-13. It has the role of human metabolite.  It is also related to or classified as fatty acid 18:1 . It is also related to or classified as octadecenoic acid.
The molecule <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. Its functional parent is (R)-3-hydroxybutyrate. It is also related to or classified as hydroxy monocarboxylic acid anion.