The molecule <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]</smiles> <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]</smiles> is A monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position. It has the role of rodenticide . It has the role of avicide . It has the role of neurotransmitter agent . It has the role of cholinergic antagonist . It has the role of glycine receptor antagonist . It is also related to or classified as organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. It is a L-isoleucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-isoleucinate.


The molecule <smiles>CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis. It has the role of immunosuppressive agent . It has the role of antirheumatic drug . It has the role of EC 1.8.1.9 (thioredoxin reductase) inhibitor . It is also related to or classified as gold coordination entity , S-glycosyl compound .


The molecule <smiles>CCC(C(=O)C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> is A linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is also related to or classified as amino trisaccharide , carbohydrate acid derivative .


The molecule <smiles>C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)NC(=O)C(CCCCCCCCCCCCCCCC)O</smiles> <smiles>C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)NC(=O)C(CCCCCCCCCCCCCCCC)O</smiles> is cerebroside D. It has the role of fungal metabolite . It is also related to or classified as glycosylceramide .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@H]3O)CO)CO</smiles> is A mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-mannobiose . It is also related to or classified as mannotriose .


The molecule <smiles>CCC(C(=O)O)(C(=O)O)C(=O)O</smiles> <smiles>CCC(C(=O)O)(C(=O)O)C(=O)O</smiles> is A acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of 1,1,1-propanetricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]</smiles> is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-).


The molecule <smiles>Cc1cc(=O)c2c(O)c3OCOc3cc2o1</smiles> <smiles>Cc1cc(=O)c2c(O)c3OCOc3cc2o1</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as chromones , organic heterotricyclic compound .


The molecule <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2ccc(O)cc2)cc1</smiles> is A  butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has the role of Penicillium metabolite .  It is also related to or classified as butenolide  . It is also related to or classified as polyphenol .


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-epitaxifolin.


The molecule <smiles>CC(C)([C@H](CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F</smiles> <smiles>Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F</smiles> is flufenoxuron. It has the role of mite growth regulator . Its functional parent is diphenyl ether .  It is also related to or classified as difluorobenzene  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzoylurea insecticide , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> <smiles>COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC</smiles> is A ubiquinol in which the polyprenyl substituent is decaprenyl. It has the role of metabolite . It has the role of biomarker . It is also related to or classified as ubiquinol  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)CO)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@]1(OC)CC=2C3=C(C=CC=C3)NC2)CO)C</smiles> is Chetocochliodin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(C(O)CO)C(O)C(=N)CO</smiles> <smiles>OC(C(O)CO)C(O)C(=N)CO</smiles> is A ketimine consisting of hexane carrying five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is also related to or classified as ketimine  . It is also related to or classified as pentol  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. 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]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine.


The molecule <smiles>CCCCC(=O)O</smiles> is a straight-chain saturated fatty acid containing five carbon atoms. It has a role as a plant metabolite. It is a short-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a valerate.


The molecule <smiles>Oc1c2OCOc2cc2occc(=O)c12</smiles> <smiles>Oc1c2OCOc2cc2occc(=O)c12</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as chromones , organic heterotricyclic compound .


The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@@H]1OC(=O)C)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@@H]1OC(=O)C)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> is A neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist . It has the role of plant metabolite .     It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as neolignan , bridged compound , carbobicyclic compound , cyclic ketone , dimethoxybenzene .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2)C(C)C</smiles> is Wewakazole. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a tripeptide composed of L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-aspartic acid.


The molecule <smiles>[Ne+]</smiles> <smiles>[Ne+]</smiles> is neon(.1+). It is also related to or classified as inorganic radical cation , monoatomic neon .


The molecule <smiles>C1CC(N=C(C1)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. It derives from a dipicolinate(2-). It is a conjugate base of a 2,3,4,5-tetrahydrodipicolinic acid.


The molecule <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 10 prenyl units. It is also related to or classified as 3-demethylubiquinol  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-])O)N</smiles> is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate.


The molecule <smiles>C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O</smiles> is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heterotetracyclic compound, a member of phenols, a member of quinomethanes and a tertiary alcohol.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA.


The molecule <smiles>COc1c(O)cc2occc(=O)c2c1O</smiles> <smiles>COc1c(O)cc2occc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has the role of plant metabolite . Its functional parent is chromone . It is also related to or classified as chromones , resorcinols , aromatic ether .


The molecule <smiles>CC1=C(SC(=N1)C2=CC=CC=C2)C(=NO)C</smiles> <smiles>CC1=C(SC(=N1)C2=CC=CC=C2)C(=NO)C</smiles> is 1-(4-methyl-2-phenyl-5-thiazolyl)ethanone oxime. It is also related to or classified as ketoxime  . It is also related to or classified as thiazoles .


The molecule <smiles>C1=CC=C(C=C1)C(F)(F)F</smiles> is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.


The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(=C\Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC</smiles> <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(=C\Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC</smiles> is Malyngamide 2. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>N\C(=C\C=C/C(O)=O)C(O)=O</smiles> <smiles>N\C(=C\C=C/C(O)=O)C(O)=O</smiles> is A 2-aminomuconic acid in which the two double bonds adopt a 2E,4Z-configuration. It is also related to or classified as 2-aminomuconic acid  .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CS([O-])=O</smiles> <smiles>CS([O-])=O</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is also related to or classified as organosulfinate oxoanion  .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2C(CO)O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and an alkyl caffeate ester. It derives from a trans-caffeic acid.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O</smiles> is A 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of animal metabolite . It has the role of venom .  It is also related to or classified as polypeptide  . It is also related to or classified as peptidyl amide .


The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-glucosaminitol .  It is also related to or classified as glycoside  . It is also related to or classified as acetamides , glycosyl alditol derivative .


The molecule <smiles>[O-][Se](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate.


The molecule <smiles>C1CCC(=CC1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl. It has a role as a metabolite.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O</smiles> is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. It derives from a ganglioside GM1.


The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> <smiles>C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has the role of antidepressant . It has the role of peripheral nervous system drug . It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist . It has the role of substance P receptor antagonist . It is also related to or classified as triazoles , morpholines , cyclic acetal , (trifluoromethyl)benzenes .


The molecule <smiles>[U+3]</smiles> <smiles>[U+3]</smiles> is uranium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as uranium cation .


The molecule <smiles>[H]C(=O)CO</smiles> <smiles>[H]C(=O)CO</smiles> is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as glycolaldehydes .


The molecule <smiles>[Se-]</smiles> <smiles>[Se-]</smiles> is selenide(.1-). It is also related to or classified as inorganic radical anion , elemental selenium .


The molecule <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1)CC(O)C5C</smiles> <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1)CC(O)C5C</smiles> is Aurantinin D. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CC(C)CC(=O)C[C@H](C)c1ccc(C)cc1</smiles> <smiles>CC(C)CC(=O)C[C@H](C)c1ccc(C)cc1</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 the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . It is also related to or classified as ketone  . It is also related to or classified as sesquiterpenoid , toluenes .


The molecule <smiles>O=C(CCCCCCCCCCCC)CCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCCC)CCC(O)=O</smiles> is 4-keto palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O(C=1C2=C3C(=CC=4C2=CC=CC4)N(C(C3=CC1O)=O)OC)C</smiles> <smiles>O(C=1C2=C3C(=CC=4C2=CC=CC4)N(C(C3=CC1O)=O)OC)C</smiles> is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , gamma-lactam .


The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OC</smiles> <smiles>COC1=CC=C(C=C1)S(=O)(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OC</smiles> is 5-fluoro-3-[(4-methoxyphenyl)sulfonylamino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone .


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12</smiles> is A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor . It is a conjugate acid of nalidixic acid anion . It is also related to or classified as monocarboxylic acid , 1,8-naphthyridine derivative , quinolone antibiotic .


The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6.[Na+]</smiles> is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.


The molecule <smiles>COc1c(O)cc2oc(C)cc(=O)c2c1O</smiles> <smiles>COc1c(O)cc2oc(C)cc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It has the role of plant metabolite . Its functional parent is chromone . It is also related to or classified as chromones , resorcinols , aromatic ether .


The molecule <smiles>C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1</smiles> <smiles>C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1</smiles> is A sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O=C(C(CC)C(O)=O)C</smiles> <smiles>O=C(C(CC)C(O)=O)C</smiles> is A 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively. It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(CO)O</smiles> is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a dihydrostreptomycin 6-phosphate.


The molecule <smiles>NC(=O)NO</smiles> <smiles>NC(=O)NO</smiles> is A member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of immunomodulator . It has the role of genotoxin . It has the role of teratogenic agent . It has the role of DNA synthesis inhibitor . It has the role of antimitotic . It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor . It is also related to or classified as ureas , one-carbon compound .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is also related to or classified as amino disaccharide , carbohydrate acid derivative .


The molecule <smiles>CCCCCCCCCC(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)O</smiles> is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. It derives from a 3-methyldodecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methyldodecanoyl-CoA.


The molecule <smiles>CCCC1CCOC(S1)C</smiles> is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)[C@H](CO)N)O)O)N</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-seryl-AMP.


The molecule <smiles>COc1cc2occc(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2occc(=O)c2c(O)c1OC</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is chromone .  It is also related to or classified as phenols  . It is also related to or classified as chromones , aromatic ether .


The molecule <smiles>COc1cc2C(=O)C3=C(C(=O)c2cc1O)C(C)(C)[C@@H](C)O3</smiles> <smiles>COc1cc2C(=O)C3=C(C(=O)c2cc1O)C(C)(C)[C@@H](C)O3</smiles> is (3R)-6-hydroxy-7-methoxy-alpha-dunnione, (-)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CCCBr</smiles> is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.


The molecule <smiles>O=C1[C@]23C=4N(C=5C2=CC=CC5)C(=O)C=CC4[C@@](C1)(/C(/CN(CC3)C)=C\CO)[H]</smiles> <smiles>O=C1[C@]23C=4N(C=5C2=CC=CC5)C(=O)C=CC4[C@@](C1)(/C(/CN(CC3)C)=C\CO)[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as organic heteropentacyclic compound , cyclic ketone , tertiary amino compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=CNC2=O)C</smiles> <smiles>CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=CNC2=O)C</smiles> is 2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has the role of fungicide . It has the role of herbicide . It has the role of dinitrophenol insecticide . Its functional parent is o-cresol . Its functional parent is 2,4-dinitrophenol . It is also related to or classified as hydroxytoluene  . It is also related to or classified as nitrotoluene , dinitrophenol acaricide .


The molecule <smiles>N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4R,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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)NS(=O)(=O)O</smiles> is a sulfamic acid having a phenyl group attached to nitrogen. It derives from an aniline. It is a conjugate acid of a benzenamine sulfate(1-).


The molecule <smiles>CC(=NCCCC[C@@H](C(=O)O)N)N.Cl.Cl</smiles> is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+).


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).


The molecule <smiles>COc1ccc2C(=O)C3C(O[C@H](C)C3(C)C)C(=O)c2c1</smiles> <smiles>COc1ccc2C(=O)C3C(O[C@H](C)C3(C)C)C(=O)c2c1</smiles> is (3R)-7-methoxy-alpha-dunnione, (-)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is vandateroside III, (-)-. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>[Xe+]</smiles> <smiles>[Xe+]</smiles> is xenon(.1+). It is also related to or classified as inorganic radical cation , monoatomic xenon .


The molecule <smiles>O1C=2C=C(CC=3N=C(N(C3)C)/N=C/4\N=C(N(C4=O)C)N)C=CC2OC1</smiles> <smiles>O1C=2C=C(CC=3N=C(N(C3)C)/N=C/4\N=C(N(C4=O)C)N)C=CC2OC1</smiles> is clathridimine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite.


The molecule <smiles>[O-][N+](=O)C=C</smiles> <smiles>[O-][N+](=O)C=C</smiles> is A nitroalkene having ethenyl as the alkene portion. It is also related to or classified as nitroalkene .


The molecule <smiles>CCOC(=O)C1=CC=C(O1)CNC(=O)C2=C(OC(=C2)C(C)(C)C)C</smiles> <smiles>CCOC(=O)C1=CC=C(O1)CNC(=O)C2=C(OC(=C2)C(C)(C)C)C</smiles> is 5-[[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]methyl]-2-furancarboxylic acid ethyl ester. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O</smiles> is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate.


The molecule <smiles>Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> <smiles>Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has the role of H4-receptor agonist . It has the role of H3-receptor antagonist .  It is also related to or classified as organochlorine compound  . It is also related to or classified as imidazoles , imidothiocarbamic ester .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3N(C1(O2)C)O)/C)/C)C</smiles> is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C.


The molecule <smiles>CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F</smiles> is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino pentasaccharide.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is vandateroside II, (-)-. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A synthetic phosphate-linked oligosaccharide analogue that is the 2-aminoethyl glycoside of a pseudotetrasaccharide corresponding to a repeating unit of the Streptococcus pneumoniae type 6B capsular polysaccharide. It is also related to or classified as phosphate-linked oligosaccharide analogue .


The molecule <smiles>C[C@H]1OC2=C(C(=O)c3ccc(O)cc3C2=O)C1(C)C</smiles> <smiles>C[C@H]1OC2=C(C(=O)c3ccc(O)cc3C2=O)C1(C)C</smiles> is (3R)-7-hydroxy-alpha-dunnione. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2</smiles> is a carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has a role as a juvenile hormone mimic, an environmental contaminant, a xenobiotic and an insecticide. It is an aromatic ether and a carbamate ester. It derives from a 4-phenoxyphenol.


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a member of 7-hydroxyisoflavones. It derives from a genistein.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is A linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is also related to or classified as tetrasaccharide  . It is also related to or classified as deoxy oligosaccharide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C</smiles> is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.


The molecule <smiles>CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]</smiles> is a cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is a conjugate base of a ceftriaxone.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is vandateroside I, (-)-. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C</smiles> <smiles>C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C</smiles> is (3R)-alpha-dunnione. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol and a ferulic acid.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is A deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. Its functional parent is D-mannopyranose . It is also related to or classified as deoxyheptose .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)C(=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)C(=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. Its functional parent is beta-D-xylose . Its functional parent is beta-D-glucuronic acid . It is also related to or classified as glycosylglucopyranuronic acid , carbohydrate acid .


The molecule <smiles>C1=CC=C2C(=C1)C=CN=N2</smiles> is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid.


The molecule <smiles>C(C(=O)/C=C/C(=O)O)C(=O)C(=O)O</smiles> is a 4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. It is a 4,6-dioxohept-2-enedioic acid and a beta-diketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-fumarylpyruvate(2-).


The molecule <smiles>C[C@H]1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C</smiles> <smiles>C[C@H]1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C</smiles> is (3R)-Dunnione, (rel)-. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(O)=O</smiles> is Eucomic acid, (-)-. It has the role of metabolite . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>N[C@@H](CCCCNC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(N)=O)C(O)=O</smiles> is A L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as L-lysine derivative , ureas , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1=C(C=CC=C1Cl)NC(=O)C2C(=C(C(=NC3=CC=CC=C3)S2)C4=NC5=CC=CC=C5S4)N</smiles> <smiles>CC1=C(C=CC=C1Cl)NC(=O)C2C(=C(C(=NC3=CC=CC=C3)S2)C4=NC5=CC=CC=C5S4)N</smiles> is 3-amino-4-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)-5-phenylimino-2H-thiophene-2-carboxamide. Its functional parent is beta-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](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC1OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC1OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. Its functional parent is D-Manp-(1->2)-D-Araf . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA.


The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has the role of metabolite . Its functional parent is (+)-gallocatechin . It is also related to or classified as (2R,3S,4S)-leucoanthocyanidin  . It is also related to or classified as flavan-3,3',4,4',5,5',7-heptol  . It is also related to or classified as leucoanthocyanidin  .


The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl</smiles> is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomycin(2+).


The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3CC3C4CC4</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a ring assembly and a member of cyclopropanes.


The molecule <smiles>CC(=O)N(C1=CC(=C(C=C1)O[Si])[N+](=O)[O-])[Si]</smiles> is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups It contains a trimethylsilyl group. It derives from a paracetamol.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@@]2([H])CC[C@](C)(OC(=O)\C=C\c3ccccc3)[C@@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@@]2([H])CC[C@](C)(OC(=O)\C=C\c3ccccc3)[C@@]12[H]</smiles> is 8-O-cinnamoylmussaenosidic acid. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O</smiles> is cannogenin.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 14beta-hydroxy steroid , 19-oxo steroid .


The molecule <smiles>CCCC(=O)CC[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc12</smiles> <smiles>CCCC(=O)CC[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc12</smiles> is Colletotrialide, (+)-. It has the role of metabolite . It is also related to or classified as 2-benzofurans .


The molecule <smiles>C1=2C(=NC(CN1)C(C(C)O)O)C(N=C(N2)N)=O</smiles> <smiles>C1=2C(=NC(CN1)C(C(C)O)O)C(N=C(N2)N)=O</smiles> is 6,7-dihydrobiopterin. It has the role of human metabolite . It is also related to or classified as biopterins , dihydropterin .


The molecule <smiles>C(=O)([O-])[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino heptasaccharide .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]</smiles> is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@](O5)(C)C(=O)O)OC)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>CC(=O)OC\C=C(/C)CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O</smiles> <smiles>CC(=O)OC\C=C(/C)CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O</smiles> is (2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC1=CC(=O)c2ccccc2C1=O</smiles> <smiles>OC1=CC(=O)c2ccccc2C1=O</smiles> is 1,4-Naphthoquinone carrying a hydroxy function at C-2.  It is obtained from the leaves of Lawsonia inermis. It has the role of antifungal agent . It has the role of protective agent . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> is A gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has the role of plant metabolite . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=O)O)O</smiles> is a C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. It is a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoate. It is an enantiomer of a (R)-3-hydroxytetradecanoic acid.


The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=C(C1=O)O)[C@H]([C@@]4(O3)C)O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O</smiles> is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.


The molecule <smiles>CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O</smiles> <smiles>CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O</smiles> is (3R,4R)-4,8-dihydroxy-3-((R)-2-hydroxypentyl)-6,7-dimethoxyisochroman-1-one. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp  . It is also related to or classified as mannotriose .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It is a N-acylhexadecasphingosine-1-phosphocholine and a sphingomyelin 32:1. It derives from a hexadecanoic acid.


The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)N</smiles> is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a nicotinamide.


The molecule <smiles>CP(=O)(CC[C@H](C(=O)O)N)O</smiles> is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is an enantiomer of a glufosinate-P. It is a tautomer of a (2R)-glufosinate zwitterion.


The molecule <smiles>C\C(CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CO</smiles> <smiles>C\C(CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CO</smiles> is (2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>O1C([C@@]2(O)CC(O[Fe-3]341(OC([C@](O)(CC(O3)=O)CC(O4)=O)=O)OC(C2)=O)=O)=O</smiles> <smiles>O1C([C@@]2(O)CC(O[Fe-3]341(OC([C@](O)(CC(O3)=O)CC(O4)=O)=O)OC(C2)=O)=O)=O</smiles> is the complex formed between iron(III) and citrate. It has the role of Escherichia coli metabolite . Its functional parent is citric acid . It is also related to or classified as iron coordination entity .


The molecule <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1</smiles> <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1</smiles> is Fusarentin 6-methyl ether. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2</smiles> is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6. It is a dioxo monocarboxylic acid, an enone and an aromatic ketone. It is a conjugate base of a 2,6-dioxo-6-phenylhexa-3-enoate(1-). It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid.


The molecule <smiles>CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C</smiles> is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1</smiles> <smiles>[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1</smiles> is A silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms. It is also related to or classified as silsesquioxane cage .


The molecule <smiles>CC1=NO[N+](=C1COC2=CC=CC=C2C=C3C(=O)NC(=S)N3)[O-]</smiles> <smiles>CC1=NO[N+](=C1COC2=CC=CC=C2C=C3C(=O)NC(=S)N3)[O-]</smiles> is 5-[[2-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-4-imidazolidinone. 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]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>CCN(CC)N=O</smiles> is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent.


The molecule <smiles>COc1c2OCOc2c2n(C)c3ccccc3c(=O)c2c1OC</smiles> <smiles>COc1c2OCOc2c2n(C)c3ccccc3c(=O)c2c1OC</smiles> is Melicopine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has the role of epitope . It is also related to or classified as monocarboxylic acid , C-nitro compound , organophosphonate oxoanion .


The molecule <smiles>O(C1=CC(CC=C)=C(O)C=C1)C</smiles> <smiles>O(C1=CC(CC=C)=C(O)C=C1)C</smiles> is 4-Methoxy-2-allylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC2=NNN=C2C=C1</smiles> is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.


The molecule <smiles>C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is a conjugate base of a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin.


The molecule <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1</smiles> <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1</smiles> is Fusarentin 6,7-dimethyl ether. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O</smiles> is A cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has the role of coral metabolite . It has the role of bacterial metabolite . Its functional parent is cembrene C . It is also related to or classified as tertiary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid , olefinic compound .


The molecule <smiles>Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> <smiles>Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is A hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has the role of H4-receptor agonist . It has the role of H3-receptor antagonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid bearing an additional 14-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14-HDoHE(1-).


The molecule <smiles>CC(C)C1=C[C@@]23[C@@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC1=O)(CCCC5(C)C)C(=O)O4</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide.


The molecule <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(O)c(O)c1C(=O)O2</smiles> <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(O)c(O)c1C(=O)O2</smiles> is (2S,3aR,9bR)-6,7-dihydroxy-8-methoxy-2-propyl-3,3a-dihydro-2H-furo[3,2-c]isochromen-5(9bH)-one. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@](C)(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@](C)(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@]12[H]</smiles> is rel-6'-O-cinnamoyl-8-O-(6'-O-cinnamoylglucopyranosyl)mussaenosidic acid. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>N\C(=C/C=C/C(O)=O)C(O)=O</smiles> <smiles>N\C(=C/C=C/C(O)=O)C(O)=O</smiles> is A 2-aminomuconic acid in which the two double bonds adopt a 2Z,4E-configuration. It is a conjugate acid of (2Z,4E)-2-aminomuconate(2-) . It is also related to or classified as 2-aminomuconic acid  .


The molecule <smiles>C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO</smiles> is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol.


The molecule <smiles>C1CCC2=CC=CC=C2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.


The molecule <smiles>C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O</smiles> is a phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has a role as a herbicide and an EC 4.2.1.20 (tryptophan synthase) inhibitor. It is a member of phosphonic acids, an organic sulfide and a substituted aniline.


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)(O)O</smiles> is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-).


The molecule <smiles>CN1CCN(CC1)c1ccc2ccccc2n1</smiles> <smiles>CN1CCN(CC1)c1ccc2ccccc2n1</smiles> is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has the role of serotonergic agonist . It is also related to or classified as aminoquinoline  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>[Sm+3]</smiles> <smiles>[Sm+3]</smiles> is A metal cation comprising samarium in the +3 oxidation state. It is also related to or classified as metal cation , samarium molecular entity .


The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is Hancockiamide A. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprised of eight thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O)c(O)c3)c(O)c4=O)[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](Oc3cc(O)c4c(c3)oc(-c3ccc(O)c(O)c3)c(O)c4=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@@](C)(O)[C@]12[H]</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@@](C)(O)[C@]12[H]</smiles> is 6'-O-cinnamoylmussaenosidic acid, (rel)-. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has the role of hapten . It is a conjugate acid of (4-hydroxy-3-nitrophenyl)acetate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC1=C(C=C(C=C1)N)N</smiles> is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It derives from a p-toluidine.


The molecule <smiles>CSCCCCC=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.


The molecule <smiles>CN(C1=CC=CC=C1)C2=C(C(=C(C(=N2)N)C#N)CC#N)C#N</smiles> <smiles>CN(C1=CC=CC=C1)C2=C(C(=C(C(=N2)N)C#N)CC#N)C#N</smiles> is 2-amino-4-(cyanomethyl)-6-(N-methylanilino)pyridine-3,5-dicarbonitrile. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1C[n+]2ccccc2-c2cccc[n+]12</smiles> <smiles>C1C[n+]2ccccc2-c2cccc[n+]12</smiles> is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has the role of defoliant . It has the role of herbicide . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid.


The molecule <smiles>CC1=C(C2=CC3=C(/C(=C/[O-])/C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)CCC(=O)O</smiles> is a doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is a conjugate base of a cytoporphyrin.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  .  It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ketone , monosaccharide derivative .


The molecule <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21</smiles> <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21</smiles> is A member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has the role of phytoalexin . It has the role of plant metabolite . Its functional parent is (+)-6a-hydroxymaackiain . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CC1=CC=C(O)C(N)=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(O)C(N)=C1)C(O)=O</smiles> is an L-tyrosine derivative that is L-tyrosine substituted by an amino group at position 3 of the phenyl ring.  It is also related to or classified as phenols  . It is also related to or classified as L-tyrosine derivative , substituted aniline .


The molecule <smiles>CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4</smiles> is a member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of imidazoles, a benzodioxole and a member of methylpyridines.


The molecule <smiles>C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F</smiles> is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has a role as an AMPA receptor agonist. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil.


The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. Its functional parent is NADH . It is a conjugate acid of (S)-NADHX(1-) .  It is also related to or classified as hemiaminal  . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCCC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)C</smiles> is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. It derives from a coenzyme A. It is a conjugate acid of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-).


The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1</smiles> <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1</smiles> is A maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has the role of serotonergic agonist . It has the role of prodrug . It is also related to or classified as maleate salt .


The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C4=CC=CC=C4</smiles> <smiles>CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C4=CC=CC=C4</smiles> is 4,5-dimethyl-2-[[2-(6-methyl-4-oxo-5-phenyl-3-thieno[2,3-d]pyrimidinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NO</smiles> is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.


The molecule <smiles>CCOC(=O)C1(CC[NH+](CC1)CCC2=CC=C(C=C2)[NH3+])C3=CC=CC=C3</smiles> is a piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of an anileridine.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)\C=C\C2(O)C=CC(=O)C=C2)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)\C=C\C2(O)C=CC(=O)C=C2)[C@H]1O</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  .  It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ketone , monosaccharide derivative .


The molecule <smiles>CC(C)[C@]1(O)CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O</smiles> <smiles>CC(C)[C@]1(O)CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.


The molecule <smiles>O1C(CCC1=O)CC2=CC(OC)=C(O)C=C2</smiles> <smiles>O1C(CCC1=O)CC2=CC(OC)=C(O)C=C2</smiles> is 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cccc([nH+]1)C#Cc1ccccc1</smiles> <smiles>Cc1cccc([nH+]1)C#Cc1ccccc1</smiles> is A pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of 2-methyl-6-(phenylethynyl)pyridine . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-])[O-]</smiles> is a 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dioleyl 2,2'-dilysocardiolipin.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-isoleucine.


The molecule <smiles>COc1ccc(O)c(\C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)\C=C/c3cc(OC)ccc3O)[C@@H](O)[C@@H]2O)c1</smiles> <smiles>COc1ccc(O)c(\C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)\C=C/c3cc(OC)ccc3O)[C@@H](O)[C@@H]2O)c1</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as enoate ester  . It is also related to or classified as polyphenol , aromatic ether , monosaccharide derivative .


The molecule <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(\C=C/C(C)(C)O)c(O)c1C(=O)\C=C\c1ccc(O)cc1</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 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monomethoxybenzene , resorcinols .


The molecule <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[O-]I=O</smiles> <smiles>[O-]I=O</smiles> is A monovalent inorganic anion obtained by deprotonation of iodous acid. It is also related to or classified as iodine oxoanion , monovalent inorganic anion .


The molecule <smiles>C1=C[C@H]([C@@](C=C1)(C(=O)O)O)O</smiles> is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>O=C1N2[C@@H]3[C@@]4([C@H]5[NH+](CC4)C\C(\[C@H](C5)C3=CC1)=C\CO)C6=C2C=CC=C6</smiles> <smiles>O=C1N2[C@@H]3[C@@]4([C@H]5[NH+](CC4)C\C(\[C@H](C5)C3=CC1)=C\CO)C6=C2C=CC=C6</smiles> is major microspecies at pH 7.3. It is a conjugate acid of isostrychnine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C=CC2=CC=CC=C2</smiles> <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C=CC2=CC=CC=C2</smiles> is N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-phenyl-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>Cc1cccc(n1)C#Cc1ccccc1</smiles> <smiles>Cc1cccc(n1)C#Cc1ccccc1</smiles> is A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has the role of anxiolytic drug . It has the role of metabotropic glutamate receptor antagonist .  It is also related to or classified as acetylenic compound  . It is also related to or classified as methylpyridines .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .