The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C([O-])=O)C)C=C2</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.


The molecule <smiles>CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(O)=O</smiles> is (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , N-acyl-amino acid .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)[NH3+])O</smiles> is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#13. Its functional parent is oscr#13 . It is a conjugate acid of oscr#13-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a 2-(alpha-D-mannosyl)-D-glycerate. It is a conjugate base of a 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid.


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>[H][C@@]1(COC2=C(OC)C=C3C(NC4=C(F)C(Cl)=C(Cl)C=C4)=NC=NC3=C2)C[C@]2([H])CN(C)C[C@]2([H])C1</smiles> <smiles>[H][C@@]1(COC2=C(OC)C=C3C(NC4=C(F)C(Cl)=C(Cl)C=C4)=NC=NC3=C2)C[C@]2([H])CN(C)C[C@]2([H])C1</smiles> is A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as dichlorobenzene  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , quinazolines , diether , secondary amino compound , tertiary amino compound .


The molecule <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=NC=C4)O</smiles> <smiles>C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=NC=C4)O</smiles> is 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate).


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; 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 organophosphate oxoanion .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)C</smiles> is Calendoflaside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C\C(C([O-])=O)=C(/C)C([O-])=O</smiles> <smiles>C\C(C([O-])=O)=C(/C)C([O-])=O</smiles> is A dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. Its functional parent is maleate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C([O-])=O)[C@H](O)C[C@H]1O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])OS(=O)(=O)[O-])O</smiles> is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 3-O-sulfate.


The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a 3-oxo-Delta(4) steroid, a member of dafachronic acids and a C27-steroid. It is a conjugate acid of a Delta(4)-dafachronate.


The molecule <smiles>[C-]#[O+]</smiles> <smiles>[C-]#[O+]</smiles> is A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has the role of metabolite . It has the role of mitochondrial respiratory-chain inhibitor . It has the role of neurotransmitter . It has the role of vasodilator agent . It has the role of EC 1.9.3.1 (cytochrome c oxidase) inhibitor . It has the role of P450 inhibitor . It has the role of probe . It has the role of neurotoxin . It has the role of ligand . It has the role of biomarker . It has the role of signalling molecule . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as gas molecular entity , carbon oxide , one-carbon compound .


The molecule <smiles>Nc1ccccc1F</smiles> <smiles>Nc1ccccc1F</smiles> is A derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate.  It is also related to or classified as primary arylamine  . It is also related to or classified as fluoroaniline .


The molecule <smiles>C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</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 a role as a cytokinin. It is a 6-alkylaminopurine and a N-glycosyl compound. It derives from an adenine.


The molecule <smiles>[O-]C(=O)C1=[NH+]CCCC1</smiles> <smiles>[O-]C(=O)C1=[NH+]CCCC1</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 1-piperideine-2-carboxylic acid. It is also related to or classified as zwitterion  .


The molecule <smiles>OC1=C(OC)C=C(CC[NH3+])C=C1OC</smiles> <smiles>OC1=C(OC)C=C(CC[NH3+])C=C1OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>Cc1ccc(=O)n(c1)-c1ccccc1</smiles> <smiles>Cc1ccc(=O)n(c1)-c1ccccc1</smiles> is A pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has the role of antifibrotic agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It is also related to or classified as pyridone .


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C</smiles> is A phenylalanine derivative that is phenylalanine substituted by a methyl group at position 3 of the phenyl ring. It is also related to or classified as phenylalanine derivative , toluenes .


The molecule <smiles>CC1(CCC=[N+]1[O-])C</smiles> is a member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. It has a role as a neuroprotective agent and a spin trapping reagent.


The molecule <smiles>COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is reticuline. It has the role of plant metabolite . It is also related to or classified as benzylisoquinoline alkaloid , isoquinolinol , benzyltetrahydroisoquinoline .


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClC1=NC=C(C=C1)C(O)=O</smiles> <smiles>ClC1=NC=C(C=C1)C(O)=O</smiles> is 6-Chloronicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O</smiles> is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a marine xenobiotic metabolite, a plant metabolite and a human xenobiotic metabolite. It is a tropane alkaloid and a benzoate ester. It derives from an ecgonine.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is a conjugate acid of oscr#13(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F</smiles> <smiles>C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F</smiles> is A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of B-Raf inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aminopyrimidine , chloropyridine , pyrimidinecarboxamide , 1,3-thiazolecarboxamide .


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. Its functional parent is sirohydrochlorin . It is a conjugate acid of cobalt-sirohydrochlorin(8-) . It is also related to or classified as metalloporphyrin .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>ClC(Cl)=C</smiles> <smiles>ClC(Cl)=C</smiles> is A member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has the role of mutagen . It has the role of carcinogenic agent . It has the role of mouse metabolite . It is also related to or classified as chloroethenes .


The molecule <smiles>C(C[C@@H](CC(O)=O)N)SC</smiles> <smiles>C(C[C@@H](CC(O)=O)N)SC</smiles> is A beta-amino acid that is (3R)-3-aminopentanoic acid in which one of the terminal methyl hydrogens has been replaced by a methylsulfanyl group. It has the role of Brassica napus metabolite .  It is also related to or classified as methyl sulfide  . It is also related to or classified as beta-amino acid .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39091. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNC1CCC(CC1)N(CC=2C=CC=C(C2)C3=CC=NC=C3)C(C4=C(C5=CC=CC=C5S4)Cl)=O.Cl</smiles> <smiles>CNC1CCC(CC1)N(CC=2C=CC=C(C2)C3=CC=NC=C3)C(C4=C(C5=CC=CC=C5S4)Cl)=O.Cl</smiles> is SAG hydrochloride. It has the role of G-protein-coupled receptor agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)NC(N)=S</smiles> <smiles>CC(=O)NC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an acetyl group. Its functional parent is thiourea . It is also related to or classified as acetamides , thioureas .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O</smiles> is the beta-anomer of L-fucose 1-phosphate. It derives from a beta-L-fucose. It is a conjugate acid of a beta-L-fucose 1-phosphate(2-).


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C\C(CO)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>C\C(CO)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has the role of epitope . It has the role of phosphoantigen . It has the role of Escherichia coli metabolite . It is a conjugate acid of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-) . It is also related to or classified as prenol phosphate .


The molecule <smiles>CCCCCCCCCC(=O)OC1=CNC2=C1C=C(C=C2)Br</smiles> is an decanoate ester obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of 5-bromoindoxyl. It has a role as a chromogenic compound. It is a bromoindole and a decanoate ester. It derives from an indoxyl.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has the role of antibacterial drug . It is a conjugate acid of cefmenoxime(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>[O]S([S-])(=O)=O</smiles> <smiles>[O]S([S-])(=O)=O</smiles> is trioxidosulfidosulfate(.1-). It is also related to or classified as inorganic radical anion , sulfur oxide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-D-galactosamine.


The molecule <smiles>OC(=O)[C@@H](N)CNC(N)=N</smiles> <smiles>OC(=O)[C@@H](N)CNC(N)=N</smiles> is A L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has the role of Brassica napus metabolite . It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+]</smiles> is an amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3. It is a tautomer of a 3-amino-3-phenylpropanoic acid.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl)O</smiles> is a tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. It derives from a biphenyl-4,4'-diol.


The molecule <smiles>CC(O)(CC([O-])=O)C([O-])=O</smiles> <smiles>CC(O)(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is butenedioate . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> is A member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has the role of hepatoprotective agent . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotetracyclic compound , azadirachtin , cyclic hemiketal .


The molecule <smiles>O1C(C1CC=CCC=CCC)CCCCCCCC(O)=O</smiles> <smiles>O1C(C1CC=CCC=CCC)CCCCCCCC(O)=O</smiles> is Oxiraneoctanoic acid, 3-(2,5-octadienyl)-. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O</smiles> <smiles>C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O</smiles> is the (R)-enantiomer of 2-hydroxyoctadecanoic acid. It is a conjugate acid of (R)-2-hydroxyoctadecanoate . It is also related to or classified as 2-hydroxyoctadecanoic acid  .


The molecule <smiles>[H]C(=C([H])c1c[nH]cn1)C(O)=O</smiles> <smiles>[H]C(=C([H])c1c[nH]cn1)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has the role of chromophore . It has the role of human metabolite . It is a conjugate acid of urocanate . It is also related to or classified as imidazoles , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O=C(O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is 1-O-palmityl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as phosphatidylethanolamine O-36:4 zwitterion  .


The molecule <smiles>CC1=CC=C(C=C1)[C@@H](C)CC(=O)CC(C)C</smiles> is a sesquiterpenoid that is 2-methylheptan-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a sesquiterpenoid, a ketone and a member of toluenes.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)C(O)C5O</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)C(O)C5O</smiles> is Rustoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1CC(Oc2ccccc12)c1ccccc1</smiles> <smiles>O=C1CC(Oc2ccccc12)c1ccccc1</smiles> is the simplest member of the class of  flavanones  that consists of flavan bearing an oxo substituent at position 4. It is also related to or classified as flavanones  .


The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is (2R,3R)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. Its functional parent is oscr#12 . It is a conjugate acid of oscr#12-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C</smiles> is an organic phosphonate that is the trisacetoxymethylester derivative of naphthalene substituted hydroxymethylphosphonic acid. It has been found to inhibit insulin receptor tyrosine kinase activity and insulin stimulated glucose oxidation. It has a role as a tyrosine kinase inhibitor. It is an organic phosphonate, a member of naphthalenes and an acetate ester. It derives from a hydroxymethylphosphonic acid.


The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N</smiles> is a semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has a role as an antibacterial drug. It is a semicarbazone and a nitrofuran antibiotic.


The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C</smiles> is isopimara-7,15-dienol. It is also related to or classified as diterpenoid  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>[H]O[V](=O)(O[H])O[H]</smiles> <smiles>[H]O[V](=O)(O[H])O[H]</smiles> is vanadic acid. It is a conjugate acid of dihydrogenvanadate . It is also related to or classified as vanadium coordination entity , transition element oxoacid .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O</smiles> is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3</smiles> is A dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has the role of Brassica napus metabolite . It has the role of fungal xenobiotic metabolite . Its functional parent is flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as polyphenol , dihydroxyflavanone .


The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(N2)CC=C[C@H]3C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid.


The molecule <smiles>O=C1O[C@H]([C@H](NC(=O)C(O)(C2(OC(C(C(=O)C(O)(CC)C)CC2)CC)O)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(N4C(C(N5[C@H](C(N([C@H]1CC)O)=O)[C@](O)(CC5)C)=O)C=C(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)OC)C)[C@H](C6)OC)C)CN4)=O)C(C)C</smiles> <smiles>O=C1O[C@H]([C@H](NC(=O)C(O)(C2(OC(C(C(=O)C(O)(CC)C)CC2)CC)O)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(N4C(C(N5[C@H](C(N([C@H]1CC)O)=O)[C@](O)(CC5)C)=O)C=C(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)OC)C)[C@H](C6)OC)C)CN4)=O)C(C)C</smiles> is Mollemycin A. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC([O-])=O)[C@H](O)C[C@H]1O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O</smiles> is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactose.


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C</smiles> is A member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has the role of bone density conservation agent . Its functional parent is calciol . It is also related to or classified as diol  .  It is also related to or classified as hydroxycalciol  . It is also related to or classified as seco-cholestane , D3 vitamins .


The molecule <smiles>O[C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>O[C@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-hydroxyglutarate(2-) that has (2R)-configuration. It is also related to or classified as 2-hydroxyglutarate(2-)  .


The molecule <smiles>C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the (R)-enantiomer of methylmalonyl-CoA. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of (R)-methylmalonyl-CoA(5-) . It is also related to or classified as methylmalonyl-CoA  .


The molecule <smiles>CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC4C(O4)(C)C)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a (3,3-dimethyoxiran-2-yl)methyl group at position 5, a hydroxy group at position 8, a hydroxymethyl group at position 1, a methyl group at position 3 and a prenyloxy group at position 2. It has been isolated from Aspergillus. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, an epoxide and an aromatic primary alcohol.


The molecule <smiles>C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> <smiles>C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is cobalt-precorrin-5B. It is a conjugate acid of cobalt-precorrin-5B(8-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>[H]C(=O)C(O)C([O-])=O</smiles> <smiles>[H]C(=O)C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COC=1C=CC=CC1/C=C/C(=O)O</smiles> <smiles>COC=1C=CC=CC1/C=C/C(=O)O</smiles> is A member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has the role of Brassica napus metabolite . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . Its functional parent is trans-cinnamic acid . It is also related to or classified as cinnamic acids , monomethoxybenzene .


The molecule <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has the role of oxytocic . It has the role of abortifacient . Its functional parent is prostaglandin F2alpha . It is a conjugate acid of carboprost(1-) . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#10-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC/C=C/CCCCC/C=C/C(=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</smiles> is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9E)-octadecenoyl coenzyme A; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O</smiles> is conjugate base of gibberellin A1. It has a role as a human metabolite. It is a conjugate base of a gibberellin A1.


The molecule <smiles>C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O[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)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone.


The molecule <smiles>OP(O)O</smiles> is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.


The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)C(C)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)C(C)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).


The molecule <smiles>C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+]</smiles> is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is an ammonium salt and an oxalate salt. It contains an oxalate(2-).


The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A D-glucopyranuronate that has beta configuration at the anomeric centre. It is also related to or classified as D-glucopyranuronate  .


The molecule <smiles>C[C@H](N)P(O)(O)=O</smiles> <smiles>C[C@H](N)P(O)(O)=O</smiles> is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid . It is also related to or classified as phosphonic acids , primary amino compound .


The molecule <smiles>CS(=O)CCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfur-containing amino acid and a sulfoxide. It derives from a pentahomomethionine.


The molecule <smiles>O1[C@@H]2C=CC3=CC=CC=C3[C@H]12</smiles> <smiles>O1[C@@H]2C=CC3=CC=CC=C3[C@H]12</smiles> is A naphthalene 1,2-oxide (the 1S,2R-stereoisomer). It has the role of mouse metabolite . It is also related to or classified as naphthalene 1,2-oxide  .


The molecule <smiles>B1(C2=C(CO1)C=C(C=C2)F)O</smiles> is a member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound and a benzoxaborole.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxotetradec-7-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. Its functional parent is oscr#10 . It is a conjugate acid of oscr#10-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.


The molecule <smiles>O=C1N(C(=CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C</smiles> <smiles>O=C1N(C(=CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C</smiles> is Enduracyclinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is 6''-p-Coumaroylprunin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1</smiles> <smiles>FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively. It has the role of necroptosis inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of B-Raf inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .   It is also related to or classified as cyclopropylcarboxamide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , benzothiazoles , (trifluoromethyl)benzenes .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Graveobioside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=O)C(=O)NC(=O)N1</smiles> is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine.


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH3+])O)O</smiles> <smiles>C1(=C(C=C(C=C1OC)CC[NH3+])O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H]</smiles> is A steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is epitestosterone . It is a conjugate acid of epitestosterone 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C(CC(=O)[O-])C=O</smiles> is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 4-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a succinic semialdehyde.


The molecule <smiles>C1CNC(=O)NC1=O</smiles> is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC(C)OCC(=O)C</smiles> is a methyl ketone that is acetone substituted by an isopropoxy group at position 1. It has a role as a metabolite. It is a methyl ketone and an ether.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. It derives from a tetracosanoic acid.


The molecule <smiles>[H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F</smiles> <smiles>[H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F</smiles> is A 1,2,4-oxadiazole that is substituted by 3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl and (2S)-1-carbamimidoylpyrrolidin-2-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of sphingosine kinase 2 (SphK2) with Ki of 89 nM. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor . It is also related to or classified as guanidines , aromatic ether , pyrrolidines , 1,2,4-oxadiazole , (trifluoromethyl)benzenes .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC</smiles> is an alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enamide, a cinnamate ester, an alkaloid and a secondary carboxamide. It derives from a trans-cinnamic acid and a (S)-noradrenaline.


The molecule <smiles>[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O</smiles> <smiles>[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O</smiles> is dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O</smiles> is an androstanoid that is the C-17 epimer of testosterone. It has the role of androgen antagonist . It has the role of human metabolite .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , androstanoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1[C@H]4O[C@H](OC)C=5C4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C5C)=O)OC(=O)C)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1[C@H]4O[C@H](OC)C=5C4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C5C)=O)OC(=O)C)C)C)CC(C)C</smiles> is Spicarin A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C(=C/C=C\C/C=C\CCCCC)\C(C/C=C\CCCC(=O)[O-])OO</smiles> <smiles>C(=C/C=C\C/C=C\CCCCC)\C(C/C=C\CCCC(=O)[O-])OO</smiles> is 8-HPETE(1-). Its functional parent is arachidonate . It is also related to or classified as HPETE anion .


The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.


The molecule <smiles>C/C/1=C\\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)O)O)CO)CO)O)O</smiles> is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-acetamido-2-dexoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a D-mannopyranose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is epitestosterone .   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4</smiles> is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is also related to or classified as tetrasaccharide  . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl</smiles> is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound.


The molecule <smiles>S(C1=C2C(N3C(=O)C=CC=4C3=C2C=CN4)=CC=C1)C</smiles> <smiles>S(C1=C2C(N3C(=O)C=CC=4C3=C2C=CN4)=CC=C1)C</smiles> is 11-(Methylthiono)canthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is L-xylonic acid. It is a conjugate acid of L-xylonate . It is also related to or classified as xylonic acid .


The molecule <smiles>CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O</smiles> is (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , N-acyl-amino acid .


The molecule <smiles>CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O</smiles> is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.


The molecule <smiles>O=C1C=C(CCC(=O)OCCC2=CC=C(O)C=C2)CC1</smiles> <smiles>O=C1C=C(CCC(=O)OCCC2=CC=C(O)C=C2)CC1</smiles> is Hypocrenone B. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-N-acetyl-D-galactosamine 4-sulfate. Its functional parent is UDP-N-acetyl-D-galactosamine . It is a conjugate acid of UDP-N-acetyl-D-galactosamine 4-sulfate(3-) . It is also related to or classified as nucleotide-sugar sulfate .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCC(CO)O)O</smiles> is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has a role as an ultraviolet filter, an antioxidant and a plant metabolite. It is an enoate ester, a member of phenols, an aromatic ether and a 1-monoglyceride. It derives from a ferulic acid and a glycerol.


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. Its functional parent is bkos#9 . It is a conjugate acid of bkos#9-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1</smiles> <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1</smiles> is A disaccharide derivative that consists of  pectolinarigenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is pectolinarigenin .  It is also related to or classified as rutinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , monohydroxyflavanone , disaccharide derivative .


The molecule <smiles>C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl</smiles> is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines.


The molecule <smiles>C(OC(C)(C)C)(C=1C=CC=CC1)=O</smiles> <smiles>C(OC(C)(C)C)(C=1C=CC=CC1)=O</smiles> is A benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. Its functional parent is benzoic acid . It is also related to or classified as tert-butyl ester  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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 <smiles>C1=CC(=CC=C1CC(=O)[O-])[N+](=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid.


The molecule <smiles>C([C@@H](C(CO)=O)O)([O-])=O</smiles> <smiles>C([C@@H](C(CO)=O)O)([O-])=O</smiles> is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O</smiles> is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Glutamine chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine.


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>COC(=O)C(\CC(O)=O)=C\C(O)=O</smiles> <smiles>COC(=O)C(\CC(O)=O)=C\C(O)=O</smiles> is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has the role of Escherichia coli metabolite . Its functional parent is (Z)-glutaconic acid . It is a conjugate acid of (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C1C=C(C(=O)[C@H]([C@@H]1CO)O)O</smiles> is a cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. It is a cyclic ketone and a secondary alpha-hydroxy ketone. It derives from a cyclohex-2-enone. It is a conjugate acid of a (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate.


The molecule <smiles>C(CSCC(C(=O)O)N)C(C(=O)O)N</smiles> is a modified amino acid generated by enzymic means from homocysteine and serine. It has a role as a metabolite. It is a member of cystathionines and an organic sulfide.


The molecule <smiles>OC(=O)C1CC2=CC(O)=C(O)C=C2N1</smiles> <smiles>OC(=O)C1CC2=CC(O)=C(O)C=C2N1</smiles> is A member of the class of indoles that is indoline substituted by hydroxy groups at positions C-5 and C-6 and by a carboxy group at position C-2. It is a conjugate acid of 5,6-dihydroxyindoline-2-carboxylate . It is also related to or classified as indoles , hydroxy monocarboxylic acid .


The molecule <smiles>OCC([C@@H](C(O)=O)O)=O</smiles> <smiles>OCC([C@@H](C(O)=O)O)=O</smiles> is A ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). Its functional parent is butyric acid . It is a conjugate acid of (S)-2,4-dihydroxy-3-oxobutanoate . It is also related to or classified as ketoaldonic acid , dihydroxy monocarboxylic acid , 3-oxo monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)O</smiles> is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C(=O)/C=C/C(C)(C)O</smiles> is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a ketone and a tertiary alcohol.


The molecule <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCC(=O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is a conjugate acid of bkos#9(1-) . It is also related to or classified as 3-oxo monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N</smiles> is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor and an apoptosis inducer. It is a sulfone and a nitrile.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate.


The molecule <smiles>CCNCC(=O)Nc1c(C)cccc1C</smiles> <smiles>CCNCC(=O)Nc1c(C)cccc1C</smiles> is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has the role of drug metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>[H][C@]1(CCN(CC(=O)N2CCN(CC2)C2=CC=C(C=C2)C2=NC=CC=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CC=NC=C2)C=C1</smiles> <smiles>[H][C@]1(CCN(CC(=O)N2CCN(CC2)C2=CC=C(C=C2)C2=NC=CC=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CC=NC=C2)C=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by pyridin-4-yl and {[(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidin-3-yl]carbonyl}amino groups at positions 3 and 5, respectively. It is a potent inhibitor of mitogen-activated protein kinases ERK1 and ERK2 (IC50 = 4 and 1 nM, respectively) that exhibits anti-cancer properties. It has the role of analgesic . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyridines , indazoles , pyrimidines , pyrrolidinecarboxamide , N-alkylpyrrolidine , N-acylpiperazine , N-arylpiperazine , biaryl , tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O</smiles> is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>OCC([C@@H](C([O-])=O)O)=O</smiles> <smiles>OCC([C@@H](C([O-])=O)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2,4-dihydroxy-3-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.


The molecule <smiles>C(C(=O)[O-])[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group. It is a conjugate base of a phosphoguanidinoacetic acid.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#38-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is a conjugate base of a clofencet.


The molecule <smiles>C1=C(NC(=O)C(=C1[O-])CCC=O)C(=O)O</smiles> is a pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.


The molecule <smiles>ClS(Cl)=O</smiles> <smiles>ClS(Cl)=O</smiles> is A sulfinyl halide in which both of the halide atoms are chorines. It is also related to or classified as chlorine molecular entity , sulfinyl halide .


The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Aspartate conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Quercetin 3-lathyroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is a 1,2-diglyceride and a tetradecanoate ester.


The molecule <smiles>OC[C@@H](C(C(O)=O)=O)O</smiles> <smiles>OC[C@@H](C(C(O)=O)=O)O</smiles> is A  ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). Its functional parent is butyric acid . It is a conjugate acid of (S)-3,4-dihydroxy-2-oxobutanoate . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ketoaldonic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a dipeptide formed from L-phenylalanine and L-alanine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-alanine. It is a tautomer of a Phe-Ala zwitterion.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a HPODE(1-). It is a conjugate base of a 13-HPODE.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O</smiles> is a dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. It derives from an emodin. It is a conjugate acid of a questin-2-olate.


The molecule <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C</smiles> <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C</smiles> is A nonacarboxylic acid anion obtained by deprotonation of all nine carboxy groups of flotufolastat F-18. The major species at pH 7.3. It is also related to or classified as nonacarboxylic acid anion .


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.


The molecule <smiles>OC[C@@H](C(C([O-])=O)=O)O</smiles> <smiles>OC[C@@H](C(C([O-])=O)=O)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O</smiles> is (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , N-acyl-amino acid .


The molecule <smiles>[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C</smiles> <smiles>[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C</smiles> is A quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of parasympatholytic . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a glycolipid that consists of 1,2-dioctanoyl-sn-glycerol having an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.


The molecule <smiles>CN1CCC[C@]1(C=2C=CC=NC2)[H].CN1CCC[C@]1(C=2C=CC=NC2)[H].OS(O)(=O)=O</smiles> <smiles>CN1CCC[C@]1(C=2C=CC=NC2)[H].CN1CCC[C@]1(C=2C=CC=NC2)[H].OS(O)(=O)=O</smiles> is nicotine sulfate. It has the role of nicotinic acetylcholine receptor agonist . It has the role of teratogenic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#38. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C</smiles> is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5O[C@@H]([C@H](O)[C@H]5O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5O[C@@H]([C@H](O)[C@H]5O)CO</smiles> is Kaempferol 3-xylosylglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4R,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-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@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.


The molecule <smiles>COC1=C(C(=C(C=C1Cl)Cl)Cl)C(=O)O</smiles> is a methoxybenzoic acid that is 2-methoxybenzoic acid which is substituted at position 3, 5, and 6 by chlorines. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a methoxybenzoic acid and a trichlorobenzene.


The molecule <smiles>CCCCCCCCS</smiles> <smiles>CCCCCCCCS</smiles> is an alkanethiol that is octane substituted by a thiol group at position 1. It is also related to or classified as alkanethiol  .


The molecule <smiles>OC[C@H](C(C(O)=O)=O)O</smiles> <smiles>OC[C@H](C(C(O)=O)=O)O</smiles> is A ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). Its functional parent is butyric acid . It is a conjugate acid of (R)-3,4-dihydroxy-2-oxobutanoate . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ketoaldonic acid , dihydroxy monocarboxylic 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@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. It derives from a hexadecanoic acid and a butyric acid.


The molecule <smiles>[U]</smiles> <smiles>[U]</smiles> is uranium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#36-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(OC4OCC(O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(OC4OCC(O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-arabinoside 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO</smiles> is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-)  . It is also related to or classified as 3-hydroxyoctanoyl-CoA(4-)  .


The molecule <smiles>O1C2=C(C(OC(=O)C)=CC(OC)=C2OC)C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC(=O)C)=CC(OC)=C2OC)C(=O)C(OC(=O)C)=C1C3=CC=C(OC)C=C3</smiles> is Tambulin 3,5-diacetate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C[C@H](CC(=O)O)N)CN</smiles> is a diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3R)-3,6-diammoniohexanoate(1+).


The molecule <smiles>OC[C@H](C(C([O-])=O)=O)O</smiles> <smiles>OC[C@H](C(C([O-])=O)=O)O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OC(=O)C1NC(=NCC1)C</smiles> <smiles>OC(=O)C1NC(=NCC1)C</smiles> is 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2N)O)CO)O)N)O)O)O</smiles> is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a primary amino compound.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]1(C[C@]23CC[C@H]1C[C@H]2[C@](C(=O)C=C3)(C)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O)O</smiles> is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.


The molecule <smiles>O1C2(CC(OC(=O)C12C)C(C3C4(C(C5C(C6(C(=CC5)CC(OC7OC(C(O)C(O)C7O)CO)CC6O)C)CC4)CC3)C)C)C</smiles> <smiles>O1C2(CC(OC(=O)C12C)C(C3C4(C(C5C(C6(C(=CC5)CC(OC7OC(C(O)C(O)C7O)CO)CC6O)C)CC4)CC3)C)C)C</smiles> is (1alpha,3beta,20S,22R,24S,25S)-Pubescenin. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


The molecule <smiles>OC(=O)C1=C(\C=N\NC2=NC(=CS2)C2=CC=CC=C2Cl)C=CC=C1</smiles> <smiles>OC(=O)C1=C(\C=N\NC2=NC(=CS2)C2=CC=CC=C2Cl)C=CC=C1</smiles> is A member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by (2E)-2-(2-carboxybenzylidene)hydrazinyl and 2-chlorophenyl groups at positions 2 and 4, respectively. It is a potent inhibitor of human dihydroorotate dehydrogenase (hDHODH) with IC50 of 32 nM. It exhibits antineoplastic activity and broad-spectrum antiviral activity against various RNA viruses including influenza A, Zika, Ebola, and SARS-CoV-2 viruses. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor .   It is also related to or classified as hydrazone  . It is also related to or classified as benzoic acids , 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OCC(O)C(O)C4O)C3)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OCC(O)C(O)C4O)C3)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-glucoside 7-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion that is a polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and a carboxylic acid anion. It is a conjugate base of a heparosan N-sulfate L-iduronic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-O-palmityl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as phosphatidylethanolamine O-34:1 zwitterion  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OCCCCCCCC)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OCCCCCCCC)O)O)O)CO</smiles> is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O</smiles> is dihydroxy(stearato)aluminium. Its functional parent is aluminium hydroxide . It is also related to or classified as aluminium coordination entity .


The molecule <smiles>CCCCCCC/C=C/C(=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</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acyl-CoA(4-) and a 4,5-saturated-trans-2-enoyl-CoA(4-). It derives from a (2E)-decenoate. It is a conjugate base of a trans-dec-2-enoyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#36. It is also related to or classified as organic molecular entity .


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](OC2O)CO)O)O)O)O)O)O</smiles> is a glycosylglucose that is D-glucopyranose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage. It has a role as a plant metabolite.


The molecule <smiles>CC(=CC/C=C(/C)\\CCO)C</smiles> is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N</smiles> is a tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1</smiles> is A pentahydroxyflavone that is luteolin with an additional hydroxy group at position 6. Its functional parent is luteolin . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer, an antineoplastic agent, an antiviral agent, an EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor and an anti-HIV-1 agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a xanthohumol(1-).


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#34-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C/C=C/C=O</smiles> is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent.