mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>C[C@H]([NH3+])C(N)=O</smiles> is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is a conjugate acid of L-alaninamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H](C/C=C\\CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter.
The molecule <smiles>OC[C@H](CC(C(=O)[H])=O)O</smiles> is A ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is also related to or classified as glycol . It is also related to or classified as primary alcohol . It is also related to or classified as deoxypentose . It is also related to or classified as 2-oxo aldehyde . It is also related to or classified as ketoaldopentose . It is also related to or classified as secondary alcohol .
The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-methylglutathione zwitterion.
The molecule <smiles>C(C(Cl)Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ile.
The molecule <smiles>COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has the role of metabolite. Its functional parent is isoliquiritigenin. It is also related to or classified as chalcones .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>OC(CCCCCCCC)/C=C/C(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (4E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one.  It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-).
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12772. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> is A member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has the role of xenobiotic metabolite. Its functional parent is E3040. It is a conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-). It is also related to or classified as beta-D-glucosiduronic acid, pyridines, benzothiazoles, secondary amino compound.
The molecule <smiles>C(C(=O)O)(NC(=O)N)NC(=O)N</smiles> is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions. Its functional parent is delphinidin. It is a conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9R,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)C1CNC(NC1Cl)SC</smiles> is a pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid. It is an amino acid ester, an aliphatic sulfide, an aminal and a pyrimidinecarboxylate ester.
The molecule <smiles>O=C(NCC(=O)N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@@H]([C@@H]1O)O[C@H]2O[C@@H]([C@@H](N)C)CC[C@H]2N)C)N</smiles> is Fortimicin C. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3</smiles> is a member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an organofluorine compound, an olefinic compound, a member of piperidines, a tertiary alcohol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug.
The molecule <smiles>CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(C)=C2S1)CC4=CN=CC=C4</smiles> is A beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; 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 beta-D-glucosiduronate .
The molecule <smiles>COC1=CC=CC=C1OC[C@@H](COC(=O)N)O</smiles> is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (R)-methocarbamol.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC(=C(OC)C=C5)CC=C(C)C)CO</smiles> is 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a member of quinolines and an aromatic ether. It derives from a N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine.
The molecule <smiles>CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23</smiles> is naftalofos. It has the role of anthelminthic drug. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O</smiles> is A bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is also related to or classified as bromoamino acid, L-tryptophan derivative, bromoindole, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)CC(=O)[O-])C(=O)/C=C\\C(=O)[O-]</smiles> is an oxo dicarboxylate. It has a role as a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-maleylacetoacetic acid.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C.[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR2(1-).
The molecule <smiles>C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has the role of xenobiotic metabolite. Its functional parent is E3040. It is a conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-). It is also related to or classified as pyridines, aryl sulfate, benzothiazoles, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate.
The molecule <smiles>[C@@H]1([C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/O2</smiles> is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone.
The molecule <smiles>NC(=O)[C@H]1C[NH2+]CCN1</smiles> is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of (R)-piperazine-2-carboxamide. It is also related to or classified as ammonium ion derivative.
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](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)N)OCC2=COC(=C2)CN</smiles> is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It is a L-glutamine derivative, a member of furans, a primary amino compound and an aromatic ether.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(5S,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C=1(C(OS([O-])(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C</smiles> is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CC1=CC=CC=C1C(=O)[O-]</smiles> is a toluate that is the conjugate base of o-toluic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of an o-toluic acid.
The molecule <smiles>CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C</smiles> is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. It is a 3-oxo monocarboxylic acid, an enone, a member of phenols and an aromatic ether. It derives from a cinnamic acid.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has the role of human metabolite. Its functional parent is L-glutamate(1-).  It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)OP(=O)([O-])OCC[NH3+])O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A.
The molecule <smiles>CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2</smiles> is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.
The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O</smiles> is 15-HETE-GABA. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> is A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is  anti-tumourigenic for various malignant tumours. It has the role of hyaluronan synthesis inhibitor. It has the role of antineoplastic agent. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone. It is a conjugate acid of 4-methylumbelliferone beta-D-glucuronide(1-). It is also related to or classified as beta-D-glucosiduronic acid, coumarins, monosaccharide derivative.
The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=CC(=C3)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a member of xanthones.
The molecule <smiles>CC(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted at the para-position by a nitro group. It is also related to or classified as acetophenones, C-nitro compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O</smiles> is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a non-steroidal anti-inflammatory drug and an antioxidant. It is an ellagitannin and a gallate ester.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-arabinitol 1-phosphate. Its functional parent is D-arabinitol. Its functional parent is L-arabinitol. It is a conjugate acid of D-arabinitol 1-phosphate(2-). It is also related to or classified as alditol 5-phosphate, arabinitol phosphate.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-675. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C2=CC3=C(C(=CC(O3)=O)C)C=C2</smiles> is A beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The 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 beta-D-glucosiduronate .
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O</smiles> is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-).
The molecule <smiles>CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>[O-]C(=O)[C@H]1CNCC[NH2+]1</smiles> is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of (R)-piperazine-2-carboxylate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C=C/C=C\\C=C/C=C\\C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.