mingxuzhang/ChEBI-Augmented huggingface dataset:
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)CCCCCCCCCC(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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).
The molecule <smiles>[F-]</smiles> is fluoride. It is also related to or classified as halide anion . It is also related to or classified as monoatomic fluorine.
The molecule <smiles>C[NH+]1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.
The molecule <smiles>NC(=O)NC1=NC(=O)NC1(O)C(O)=O</smiles> is 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid. It has the role of mouse metabolite. It is a conjugate acid of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate. It is also related to or classified as ureidocarboxylic acid.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)C(C)C)CC3C2)OC)=O)C</smiles> is Hexaricin D. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OCC(CO)OP([O-])([O-])=O</smiles> is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> is major species at pH 7.3. Its functional parent is tigecycline. It is also related to or classified as tetracyclines.
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of coenzyme alpha-F420-3(5-). It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.
The molecule <smiles>[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has the role of antibacterial drug. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of coenzyme F420-1(3-). It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>CC(=CCCC(=CC(=O)[O-])C)C</smiles> is major species at pH 7.3. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a monoterpenoid and a polyunsaturated fatty acid anion.
The molecule <smiles>O=C1C=C[C@H](O)[C@@H](O)CCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> is Aspochalasin D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as hydroperoxy(hydroxy)icosapentaenoate.
The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> is A polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE .
The molecule <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of tigecycline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H](C(=O)[O-])[N+]1=C(C=CC(=C1)O)CO</smiles> is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is also related to or classified as N-glycosyl compound . It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterohexacyclic compound, indolocarbazole.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has the role of coenzyme. It is a conjugate acid of coenzyme alpha-F420-3(6-). It is also related to or classified as ribitol phosphate, tetracarboxylic acid anion, dialkyl phosphate anion, pyrimidoquinolines.
The molecule <smiles>[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(Br)Br</smiles> is a member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has a role as a marine metabolite and an algal metabolite. It is a member of bromomethanes and a bromohydrocarbon.
The molecule <smiles>C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-]</smiles> is o-(ADP-D-ribosyl) derivative of rifampicin; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). Its functional parent is rifampicin zwitterion. It is also related to or classified as rifamycins.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O</smiles> is a 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosamine 1-phosphate(2-).
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of coenzyme F420-1(4-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ribitol phosphate, dialkyl phosphate anion, pyrimidoquinolines.
The molecule <smiles>C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O</smiles> is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid that has S configuration. It is a conjugate acid of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate. It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid .
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=C(O2)[O-])C=O</smiles> is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is a conjugate base of a 2-benzyl-4-hydroxymethylene-5-oxazolone.
The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2</smiles> is a tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has a role as an antispasmodic drug. It is a conjugate base of an alverine(1+).
The molecule <smiles>OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O</smiles> is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3 It is a conjugate base of a phenyl hydrogen sulfate.
The molecule <smiles>CC(O)=O</smiles> is A simple monocarboxylic acid containing two carbons. It has the role of protic solvent. It has the role of food acidity regulator. It has the role of antimicrobial food preservative. It has the role of Daphnia magna metabolite. It is a conjugate acid of acetate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O</smiles> is A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-]</smiles> is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate .
The molecule <smiles>CC(C)C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA It is a conjugate base of a 4-carboxy-2-thioxobutanoyl-CoA. It is a tautomer of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-).
The molecule <smiles>[Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has the role of protease inhibitor. It has the role of EC 3.4.13.19 (membrane dipeptidase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. 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>CC(=O)C1=CCCCN1</smiles> is A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533. It is also related to or classified as tetrahydropyridine.
The molecule <smiles>C(C[C@@H](C(=O)O)[NH3+])C[NH3+]</smiles> is the L-enantiomer of ornithinium(2+). It has a role as a human metabolite. It is a conjugate acid of a L-ornithinium(1+).
The molecule <smiles>O=C1C2=C(O)C(O)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> is Paecilomycone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>CC(=O)[C@H](COP(=O)([O-])[O-])O</smiles> is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.
The molecule <smiles>C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-alpha-D-glucosamine.
The molecule <smiles>OCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has the role of human metabolite. It has the role of algal metabolite. Its functional parent is acetate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).
The molecule <smiles>C1(=CC(=CC=C1)C)CO</smiles> is A methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is also related to or classified as primary alcohol . It is also related to or classified as methylbenzyl alcohol, toluenes.
The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 38:2 which carries an icosanoyl group at position 1 and a (6Z,9Z)-18-oxooctadeca-6,9-dien-18-yl group at position 2. It is also related to or classified as phosphatidylcholine 38:2 .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)O</smiles> is a HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HETE(1-). It is an enantiomer of an 8(R)-HETE.
The molecule <smiles>C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1</smiles> is A piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has the role of epitope.   It is also related to or classified as tertiary amine oxide . It is also related to or classified as organosilicon compound, piperidine N-oxide.
The molecule <smiles>CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5Z,12E,15S-stereoisomer). It has a role as an antineoplastic agent and an antiviral agent. It is a prostaglandins J and a secondary alcohol. It derives from a prostaglandin J2. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).
The molecule <smiles>[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1</smiles> is orotate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidinecarboxylate anion.
The molecule <smiles>C(CCCCCCC/C=C/C(=O)O)CCCCCCCO</smiles> is an omega-hydroxy fatty acid that is trans-octadec-2-enoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid.
The molecule <smiles>OC(=O)C(c1ccccc1)S(O)(=O)=O</smiles> is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. Its functional parent is phenylacetic acid. It is a conjugate acid of alpha-sulfophenylacetate.  It is also related to or classified as organosulfonic acid . It is also related to or classified as phenylacetic acids.
The molecule <smiles>CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.
The molecule <smiles>C(CCCCCC)C(=O)[O-]</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as fatty acid anion 8:0 . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2. It is also related to or classified as phosphatidylcholine (22:4/20:4) .
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has a role as an antioxidant, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a proanthocyanidin and a hydroxyflavan. It derives from a (-)-epicatechin and a (+)-catechin.
The molecule <smiles>CC(C)CCOC(C)=O</smiles> is the acetate ester of isoamylol. It has the role of metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is isoamylol. It is also related to or classified as acetate ester .
The molecule <smiles>O=C1N([C@@H](C(=O)NC1=C)CC2=CC=CC=C2)C</smiles> is Streptodiketopiperazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O</smiles> is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).
The molecule <smiles>O=C1c2ccccc2-c2ccccc12</smiles> is the simplest member of the class  fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has the role of fungal xenobiotic metabolite. It is also related to or classified as fluoren-9-ones.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose]. It is also related to or classified as amino pentasaccharide.