mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octacosanoyl; major species at pH 7.3. It is also related to or classified as inositol phosphodihydroceramide(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tetracosanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 44:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as tricontanoyl; major species at pH 7.3. It is also related to or classified as inositol phosphodihydroceramide(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 40:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 34:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 46:0(1-) .
The molecule <smiles>Cn1nnc2c(ncn2c1=O)C(N)=O</smiles> is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant  glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of prodrug. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as triazene derivative . It is also related to or classified as imidazotetrazine.
The molecule <smiles>[H][C@]12CC(=O)O[C@]([H])(C1)[C@H](C)\C=C\[C@@]1([H])O[C@]1(C)[C@@H](O)C[C@]([H])(OC(=O)[C@]1([H])O[C@@]1([H])C2)[C@H](C)[C@@H](OC)C(\C)=C\C=C\C(C)=C\c1coc(C)n1</smiles> is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimitotic.  It is also related to or classified as epoxide . It is also related to or classified as macrolide antibiotic, 1,3-oxazoles.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octacosanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tricontanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> is A prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has the role of metabolite. Its functional parent is prostaglandin F1alpha. It is a conjugate acid of 15-ketoprostaglandin F1alpha(1-). It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is 13,14-dihydro-15-ketoprostaglandin D2. It has the role of metabolite. Its functional parent is prostaglandin D2. It is also related to or classified as prostaglandins D .
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O</smiles> is A C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid and a hydroxy substituent is present at the 2beta-position. Its functional parent is gibberellin A12. It is also related to or classified as C20-gibberellin, tricarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence.  alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc . It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(O)=O</smiles> is A polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has the role of metabolite.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has the role of metabolite. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> is A prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 6 and 15. It has the role of metabolite. Its functional parent is prostaglandin F1alpha. It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CNN=Nc1[nH]cnc1C(N)=O</smiles> is A monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has the role of alkylating agent. It has the role of antineoplastic agent.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as triazene derivative . It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has the role of epitope.  It is also related to or classified as N-acyl-1-deoxy-4-hydroxysphinganine . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H][C@@](O)(COC(=O)CCCCCCC\C=C\CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has the role of epitope. It is also related to or classified as lysophosphatidylcholine (18:1/0:0) .
The molecule <smiles>C\C(CO)=C\CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is also related to or classified as glucosyl-N(6)-isopentenyladenine, N-glycosylzeatin.
The molecule <smiles>CCCCC\C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c34)[C@H](O)[C@H]2OC(=O)\C=C\C=C\C[C@H](O)C(\C)=C\C=C\CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is alpha-lactose. Its functional parent is (2E,4E)-deca-2,4-dienoic acid. It is also related to or classified as organic heterotricyclic compound, disaccharide derivative, papulacandin.
The molecule <smiles>CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has the role of cytokinin. It is also related to or classified as N-glycosyldihydrozeatin.
The molecule <smiles>OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12</smiles> is an N-glycosyl compound that is N-benzyladenine in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has the role of cytokinin. Its functional parent is adenine. It is also related to or classified as 6-alkylaminopurine . It is also related to or classified as N-glycosyl compound .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12</smiles> is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has the role of cytokinin. Its functional parent is kinetin. It is also related to or classified as 6-alkylaminopurine . It is also related to or classified as N-glycosyl compound . It is also related to or classified as furans.
The molecule <smiles>CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has the role of metabolite. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C\C=C\C(O)CC)[C@H](O)[C@H](O)[C@H]1O</smiles> is A papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is alpha-lactose. It is also related to or classified as organic heterotricyclic compound, disaccharide derivative, papulacandin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is also related to or classified as N-glycosyl compound . It is also related to or classified as glucosyl-N(6)-isopentenyladenine.
The molecule <smiles>CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has the role of metabolite. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has the role of metabolite. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>OC(=O)c1cccc(Oc2ccccc2)c1</smiles> is A phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It is also related to or classified as phenoxybenzoic acid.
The molecule <smiles>CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c23)[C@@H]1O</smiles> is A papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as organic heterotricyclic compound, monosaccharide derivative, papulacandin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O</smiles> is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has the role of epitope. It is also related to or classified as N-acylglucosamine . It is also related to or classified as N-acyl-hexosamine . It is also related to or classified as amino monosaccharide.
The molecule <smiles>CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O</smiles> is A hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has the role of metabolite. It is a conjugate acid of 9-HOTrE(1-). It is also related to or classified as HOTrE, hydroxy fatty acid.
The molecule <smiles>C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has the role of plant metabolite. Its functional parent is (+)-5-epi-aristolochene. It is also related to or classified as eremophilane sesquiterpenoid.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is also related to or classified as glucosyl-N(6)-isopentenyladenine, N-glycosylzeatin.
The molecule <smiles>C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has the role of mouse metabolite. It is also related to or classified as HEPE, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is A hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has the role of metabolite. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as HETrE.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has the role of metabolite. It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>OC(=O)c1ccc(Oc2ccccc2)cc1</smiles> is A phenoxybenzoic acid in which the phenoxy group is para to the carboxy group. It is also related to or classified as phenoxybenzoic acid.
The molecule <smiles>CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It has the role of antipruritic drug. It is a conjugate acid of impatienol(2-). It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 1beta-hydroxy substituent. Its functional parent is (+)-5-epi-aristolochene. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as eremophilane sesquiterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite. It has the role of food component. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O</smiles> is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite. It is a conjugate acid of 8-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has the role of anti-inflammatory drug. It has the role of anti-allergic agent. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 16alpha-hydroxy steroid .    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid, C21-steroid hormone.
The molecule <smiles>CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O</smiles> is A hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is also related to or classified as HOTrE, hydroxy fatty acid.