mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-threonine and L-proline residues. It has the role of metabolite. Its functional parent is L-threonine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-threonine. Its functional parent is L-proline. Its functional parent is L-tyrosine. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of two L-threonine units and L-aspartic acid joined by peptide linkages. It has the role of metabolite. Its functional parent is L-threonine. Its functional parent is L-aspartic acid. It is also related to or classified as tripeptide .
The molecule <smiles>OC(=O)[C@@H]1CCC(=O)O1</smiles> is A butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid. Its functional parent is (S)-2-hydroxyglutaric acid. It is a conjugate acid of (S)-alpha-hydroxyglutarate-gamma-lactone. It is also related to or classified as butan-4-olide, monocarboxylic acid.
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide composed of L-threonine and L-tryptophan joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-tryptophan. Its functional parent is L-threonine. It is also related to or classified as dipeptide .
The molecule <smiles>NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]1(OC(=O)C(=O)[C@H]1O)[C@@H](O)CO</smiles> is A ketoaldonolactone obtained by formal intramolecular condensation between the carboxy group and the 4-hydroxy group of L-xylo-hex-2-ulonic acid. It is also related to or classified as ketoaldonolactone.
The molecule <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has the role of human metabolite.   It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as bile acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O</smiles> is A carbamoylkanamycin that is tobramycin bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). Its functional parent is tobramycin. It is also related to or classified as carbamoylkanamycin.
The molecule <smiles>NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O</smiles> is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. Its functional parent is tobramycin(5+). It is a conjugate acid of nebramycin 5'. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-histidine. Its functional parent is L-threonine. It is also related to or classified as dipeptide .
The molecule <smiles>COC(=O)C(C)C</smiles> is the fatty acid methyl ester of isobutyric acid. It has the role of metabolite. Its functional parent is isobutyric acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is AMP in which one of the phosphate OH groups substituted by a carbamoyl group. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of carbamoyl adenylate(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(O)=O</smiles> is A tripeptide composed of L-tryptophan, L-alanine, and glycine joined by peptide linkages. It has the role of metabolite. Its functional parent is glycine. Its functional parent is L-tryptophan. Its functional parent is L-alanine. It is also related to or classified as tripeptide .
The molecule <smiles>NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O</smiles> is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. Its functional parent is kanamycin A(4+). It is a conjugate acid of 6''-O-carbamoylkanamycin A. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is A threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate, L-threonine derivative.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). Its functional parent is kanamycin A. It is also related to or classified as carbamoylkanamycin.
The molecule <smiles>CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is N-acetyl-L-aspartic acid. It is a conjugate acid of Ac-Asp-Glu(3-). It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O</smiles> is A tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-tryptophan. Its functional parent is L-aspartic acid. Its functional parent is L-serine. It is also related to or classified as tripeptide .
The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-tryptophan and L-serine residues. It has the role of metabolite. Its functional parent is L-tryptophan. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-tryptophan. Its functional parent is L-alanine. Its functional parent is L-aspartic acid. It is also related to or classified as tripeptide .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is also related to or classified as O-carboxyacyl-L-carnitine(1-) .
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has the role of human metabolite. It is a conjugate acid of hexadecanedioate(2-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is also related to or classified as alpha-amino-acid anion, organophosphate oxoanion.
The molecule <smiles>Clc1cccc(Cl)c1C#N</smiles> is A nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of cellulose synthesis inhibitor. It has the role of environmental contaminant. Its functional parent is benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12</smiles> is A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has the role of metabolite. It has the role of laxative.  It is also related to or classified as phenols . It is also related to or classified as C-glycosyl compound, cyclic ketone, anthracenes.
The molecule <smiles>CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1</smiles> is A tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has the role of ferroptosis inhibitor. It has the role of geroprotector. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as catechols . It is also related to or classified as tetrol.
The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> is A 3-oxo-5beta-steroid formed from corticosterone by reduction across the C4-C5 double bond. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is corticosterone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as 3-oxo-5beta-steroid .  It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O</smiles> is A 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is aldosterone.  It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as steroid aldehyde, 20-oxo steroid, 18-oxo steroid.
The molecule <smiles>C1(C=C[C@@](C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)(/C=C/C=C/C=C/C(NC3=C(CCC3=O)O)=O)O)=O</smiles> is A tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has the role of bacterial metabolite. Its functional parent is protoasukamycin. It is also related to or classified as secondary carboxamide . It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol . It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as cyclic ketone.
The molecule <smiles>CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>N[C@@H](C(S)C(O)=O)C(O)=O</smiles> is A sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a thio (sulfanyl) group.  It is also related to or classified as thiol . It is also related to or classified as sulfur-containing amino acid, amino dicarboxylic acid, C4-dicarboxylic acid, non-proteinogenic L-alpha-amino acid, L-aspartic acid derivative.
The molecule <smiles>COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)OC</smiles> is A ribonucleotide that is the 5'-monophosphate derivative of wybutosine. Its functional parent is guanosine 5'-monophosphate.  It is also related to or classified as methyl ester . It is also related to or classified as carbamate ester, ribonucleotide, organic heterotricyclic compound.
The molecule <smiles>COC(=O)[C@@H](C)O</smiles> is A methyl lactate that has R configuration. Its functional parent is (R)-lactic acid. It is also related to or classified as methyl 2-hydroxypropionate .
The molecule <smiles>COC(=O)[C@H](C)O</smiles> is A methyl 2-hydroxypropionate that has S configuration. It is also related to or classified as methyl 2-hydroxypropionate .
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-tyrosine and L-histidine residues. It has the role of metabolite. Its functional parent is L-histidine. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tripeptide composed of L-valine, L-asparagine, and L-proline joined by peptide linkages. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-asparagine. Its functional parent is L-proline. It is also related to or classified as tripeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-valine and L-histidine residues. It has the role of metabolite. Its functional parent is L-histidine. Its functional parent is L-valine. It is also related to or classified as dipeptide .
The molecule <smiles>CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)n(C)c2=O</smiles> is A nucleotide residue derived from N(1)-methylguanosine 5'-monophosphate with linkages at the 3'- and 5'-positions. It is a conjugate acid of N(1)-methylguanosine 5'-monophosphate(1-) residue. It is also related to or classified as nucleotide residue.
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is A dipeptide formed from two L-valine residues. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-valine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-proline. It is also related to or classified as tripeptide .
The molecule <smiles>OC(=O)CC(Br)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. Its functional parent is succinic acid. It is a conjugate acid of bromosuccinate. It is also related to or classified as 2-bromocarboxylic acid . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>[O-]C(=O)CC(Br)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the two carboxy goups of bromosuccinic acid. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide formed from L-valine and L-tyrosine residues. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer). It is also related to or classified as macrolide antibiotic.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide formed from L-tryptophan and L-alanine residues. It has the role of metabolite. Its functional parent is L-tryptophan. Its functional parent is L-alanine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-valine and L-proline residues. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-valine and L-asparagine residues. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>C=[N+]=[N-]</smiles> is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of carcinogenic agent. It has the role of poison. It is also related to or classified as diazo compound.
The molecule <smiles>CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-valine and L-arginine residues. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is L-arginine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)NCCO</smiles> is A fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine. It has the role of metabolite. Its functional parent is (11Z)-icos-11-enoic acid. It is also related to or classified as N-(monounsaturated fatty acyl)ethanolamine .  It is also related to or classified as N-acylethanolamine . It is also related to or classified as fatty amide.
The molecule <smiles>Cc1cc(SCc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)ccc1OCC(O)=O</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. It has the role of carcinogenic agent. It has the role of PPARbeta/delta agonist.    It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, aromatic ether, aryl sulfide, 1,3-thiazoles.
The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O</smiles> is an organoammonium salt obtained by reaction of gadoteric acid with one equivalent of 1-deoxy-1-(methylamino)-D-glucitol (meglumine). It is used in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has the role of MRI contrast agent. It is also related to or classified as gadolinium coordination entity, organoammonium salt.
The molecule <smiles>[O-]C(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosadienoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>OC(=O)\C=C\C=C\CC\C=C\C=C\C(O)=O</smiles> is A dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has the role of metabolite. It is also related to or classified as dodecatetraenedioic acid.
The molecule <smiles>[H]C(=O)CCCC([H])=CCC=C([H])CCCCC</smiles> is A tetradecadienal with double bonds at positions 5 and 8. It has the role of metabolite. It is also related to or classified as tetradecadienal.
The molecule <smiles>[H]C(=O)C([H])=CC#CC#CC#C</smiles> is an  enynal  that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has the role of metabolite. It is also related to or classified as enynal.
The molecule <smiles>[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexadecanedioic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as saturated dicarboxylic acid dianion(2-) .
The molecule <smiles>CCCCCC(N)CC(O)=O</smiles> is A beta-amino acid that is caprylic acid which is substituted by an amino group at position 3. It has the role of metabolite. Its functional parent is octanoic acid. It is also related to or classified as beta-amino acid, beta-amino-fatty acid.
The molecule <smiles>CCCCC[C@@H](N)C(O)=O</smiles> is an alpha-amino fatty acid that is heptanoic acid substituted by an amino group at position 2 (the 2R stereoisomer). It has the role of metabolite. Its functional parent is heptanoic acid. It is also related to or classified as alpha-amino fatty acid.
The molecule <smiles>OC(=O)CCCCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has the role of metabolite. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NCCO</smiles> is A fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has the role of metabolite. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine .  It is also related to or classified as N-acylethanolamine . It is also related to or classified as fatty amide.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCCN(C)C</smiles> is A member of the class of prostaglandins Falpha that is the  dimethylamine derivative of prostaglandin F2alpha. It has the role of metabolite. Its functional parent is prostaglandin F2alpha. Its functional parent is dimethylamine. It is also related to or classified as tertiary amine . It is also related to or classified as prostaglandins Falpha .