anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(C(O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2 O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(C(O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2 is Stremycin B.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .
The molecule O=C(O)C1(O)C2(OC(CC/C=C/C(CCCC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O O=C(O)C1(O)C2(OC(CC/C=C/C(CCCC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O is Zaragozic acid E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O is major microspecies at pH 7.3. Its functional parent is GDP(3-) . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .
The molecule O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO is Melittoside. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)[O-])O is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12S-HHTrE.
The molecule [Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O [Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has the role of dye . It is also related to or classified as sulfone  . It is also related to or classified as organic sodium salt , monoazo compound .
The molecule CC(=O)CCC[N+](C)(C)C CC(=O)CCC[N+](C)(C)C is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl. It is also related to or classified as quaternary ammonium ion  .
The molecule C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O is major microspecies at pH 7.3. Its functional parent is GDP(3-) . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .
The molecule N[C@@H](Cc1ccccc1)C([O-])=O N[C@@H](Cc1ccccc1)C([O-])=O is an optically active form of phenylalaninate having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as phenylalaninate  . It is also related to or classified as L-alpha-amino acid anion  .
The molecule C1=CC=C(C=C1)O[P+](=O)O is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol It has a role as a chromogenic compound. It derives from a phenol.
The molecule C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O is Sucrose_13C12.  It is also related to or classified as glycoside  . It is also related to or classified as (13)C-modified compound .
The molecule NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O is A tripeptide containing two L-glutamic acid residues and an L-lysine residue joined in sequence. Its functional parent is L-glutamic acid . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .
The molecule C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O is major microspecies at pH 7.4. Its functional parent is dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .
The molecule C(C(=O)CC(=O)[O-])C(=O)/C=C/C(=O)[O-] is a dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has a role as a metabolite and a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-fumarylacetoacetic acid.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO is Isomucronulatol 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O is major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .
The molecule C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C(=O)([O-])[O-].[Mg+2] is a magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has a role as an antacid and a fertilizer. It is a magnesium salt, a carbonate salt and a one-carbon compound.
The molecule Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O is (2R,3S)-3-Phenylisoserine hydrochloride. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5 C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5 is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O is major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .
The molecule C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC=CC=C3 is a dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent.
The molecule NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O is A tetrapeptide composed of L-serine, L-aspartic acid, L-lysine, and L-proline joined in sequence by peptide linkages. Its functional parent is L-aspartic acid . Its functional parent is L-serine . Its functional parent is L-proline . Its functional parent is L-lysine . It is also related to or classified as tetrapeptide  .
The molecule O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2 O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2 is Stremycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .
The molecule N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. Its functional parent is arsanilic acid . It is also related to or classified as L-tyrosine derivative , monoazo compound , non-proteinogenic L-alpha-amino acid .
The molecule C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O is major microspecies at pH 7.3. Its functional parent is dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .
The molecule [NH3+][C@@H](Cc1ccccc1)C(O)=O [NH3+][C@@H](Cc1ccccc1)C(O)=O is an optically active form of phenylalaninium having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-phenylalanine . It is also related to or classified as phenylalaninium  .
The molecule C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O is a hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer). It is a conjugate acid of a 4-deoxy-beta-L-threo-hex-4-enopyranuronate.
The molecule C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5 is cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O is A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as tripeptide  . It is also related to or classified as organoarsenic compound , monoazo compound .
The molecule C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C is LSM-40699. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCN(CCO)N=O CCN(CCO)N=O is A nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has the role of carcinogenic agent . Its functional parent is N-nitrosodiethylamine . It is also related to or classified as primary alcohol  . It is also related to or classified as nitrosamine  .
The molecule [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as aldoheptose phosphate .
The molecule COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)OCC3=CC=CC=C3)Cl is a benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has a role as a herbicide and a synthetic auxin. It is a benzyl ester, an aromatic ether, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aminopyridine. It derives from a florpyrauxifen.
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is also related to or classified as glycerophospholipid , aminoxyls .
The molecule [Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F [Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F is an organic sodium salt that is the monosodium salt of bictegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .
The molecule Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5 Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5 is Chlorotrithiobrevamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O is Soyasapogenol e base + o-hexa-hex-dhex. It is also related to or classified as triterpenoid saponin .
The molecule CC1=CC=CS1 CC1=CC=CS1 is A member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has the role of flavouring agent . It has the role of Maillard reaction product . Its functional parent is thiophene . It is also related to or classified as volatile organic compound , thiophenes .
The molecule OC(=O)C(=O)CCP(O)(O)=O OC(=O)C(=O)CCP(O)(O)=O is 2-Oxo-4-phosphonobutanoate. It is a conjugate acid of 2-oxo-4-phosphonobutanoate(2-) . It is also related to or classified as oxo carboxylic acid .
The molecule C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is a tautomer of a L-selenocystathionine zwitterion.
The molecule COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5 COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5 is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C is A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as carbohydrazide  . It is also related to or classified as tripeptide  . It is also related to or classified as organoarsenic compound , monoazo compound .
The molecule CC(C(=C(CC)[H])[H])=O CC(C(=C(CC)[H])[H])=O is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as volatile organic compound , methyl ketone .
The molecule CC(C)(O)CC(O)=O CC(C)(O)CC(O)=O is A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has the role of human metabolite . Its functional parent is isovaleric acid . Its functional parent is butyric acid . It is a conjugate acid of 3-hydroxyisovalerate . It is also related to or classified as 3-hydroxy monocarboxylic acid .
The molecule CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.
The molecule [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate acid of 4-methylene-L-glutamate(2-) . It is also related to or classified as alpha-amino-acid anion .
The molecule O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12 O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12 is dolasetron. It is also related to or classified as indoles , quinolizines , heteroarenecarboxylate ester .
The molecule CCC1=CC=CO1 CCC1=CC=CO1 is A member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has the role of fragrance . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of Maillard reaction product . Its functional parent is furan . It is also related to or classified as volatile organic compound , furans .
The molecule CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3(C(=O)C2=CO1)C)C(=O)C is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, an oxo group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and an enone.
The molecule O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6 O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6 is 6'''-O-Sinapoylsaponarin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(CSP(=O)(O)O)N is an organic thiophosphate that is the S-phospho derivative of cysteamine. It is an organic thiophosphate and a primary amino compound. It derives from a cysteamine. It is a conjugate acid of a cysteamine S-phosphate(2-).
The molecule CCOC(C)(C)C CCOC(C)(C)C is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has the role of fuel additive .  It is also related to or classified as ether  . It is also related to or classified as volatile organic compound .
The molecule C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 is the mesylate salt of gemifloxacin. It has the role of antimicrobial agent . It has the role of topoisomerase IV inhibitor . It is also related to or classified as methanesulfonate salt .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6 O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6 is Cyanidin 3-(6-caffeoylglucoside) 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C(CCC)(CC(C)=C)C C(CCC)(CC(C)=C)C is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has the role of animal metabolite . It has the role of human metabolite .  It is also related to or classified as alkene  . It is also related to or classified as volatile organic compound .
The molecule CN1C2=C(NC1=O)N(C(=O)NC2=O)C is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.
The molecule COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 is A sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent . It has the role of leprostatic drug . It has the role of renal agent . Its functional parent is sulfanilamide .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , sulfonamide antibiotic .