The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=C(C=C4)O)C=CC=C3</smiles> <smiles>C12=C3C(=CC=C1C=CC4=C2C=C(C=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has the role of xenobiotic metabolite . It has the role of xenoestrogen . It is also related to or classified as hydroxybenzo[c]phenanthrene .


The molecule <smiles>CCC(C)CCCC(C)CCCC(C)C</smiles> <smiles>CCC(C)CCCC(C)CCCC(C)C</smiles> is A sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has the role of plant metabolite . It is also related to or classified as alkane  . It is also related to or classified as sesquiterpene  .


The molecule <smiles>[C-]#[N+][Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a carbidoselenidonitrate(1-). It is a tautomer of a (methylidyneammoniumyl)selanide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.


The molecule <smiles>O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C</smiles> <smiles>O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C</smiles> is A member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has the role of antioxidant . It has the role of P450 inhibitor . It has the role of plant metabolite . Its functional parent is nodakenetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as psoralens , monosaccharide derivative .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is (1R)-trans-imiprothrin. Its functional parent is (+)-trans-chrysanthemic acid .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin.


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=C(O)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=C(O)C(O)=C2</smiles> is 5,6,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CCC/C=C\\C[C@@H](CCCCCCO)O)CCCC(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z,12R)-12,18-dihydroxyoctadecenoic acid.


The molecule <smiles>O\C(=C\C=C/C(=O)c1ccccc1[O-])C([O-])=O</smiles> <smiles>O\C(=C\C=C/C(=O)c1ccccc1[O-])C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as hydroxy monocarboxylic acid anion , phenolate anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>CC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-).


The molecule <smiles>CC(=O)NO</smiles> <smiles>CC(=O)NO</smiles> is A member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has the role of EC 3.5.1.5 (urease) inhibitor . It has the role of algal metabolite . Its functional parent is acetamide . It is also related to or classified as acetohydroxamic acids .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> is 1,2-dioleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as phosphatidylinositol 36:2(1-)  . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>C1=CC(=CC=2C(=CNC12)CCNC(C)=O)O</smiles> <smiles>C1=CC(=CC=2C(=CNC12)CCNC(C)=O)O</smiles> is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has the role of tropomyosin-related kinase B receptor agonist . It has the role of antioxidant . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as N-acylserotonin  .  It is also related to or classified as phenols  . It is also related to or classified as acetamides .


The molecule <smiles>C12=C(NC(=O)N=C1NC(=O)N2)[O-].[Na+]</smiles> is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is an organic molecular entity and an imidazopyrimidine.


The molecule <smiles>O=C1OC(=O)c2ccccc12</smiles> <smiles>O=C1OC(=O)c2ccccc12</smiles> is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has the role of allergen . It is also related to or classified as cyclic dicarboxylic anhydride , 2-benzofurans .


The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC=C4)C=CC=C3</smiles> <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC=C4)C=CC=C3</smiles> is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is also related to or classified as benzenoid aromatic compound , ortho-fused polycyclic arene .


The molecule <smiles>C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1</smiles> is A chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is also related to or classified as chromanol , N-alkylpyrrolidine .


The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])O</smiles> is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NCC</smiles> is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.


The molecule <smiles>CC#C</smiles> <smiles>CC#C</smiles> is propyne.  It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as gas molecular entity .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> is 2-carboxy-D-arabinitol 1,5-bisphosphate. Its functional parent is 2-carboxy-D-arabinitol . Its functional parent is D-ribonic acid . It is also related to or classified as ribonic acid phosphate .


The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC(=C4)O)C=CC=C3</smiles> <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC(=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxybenzo[c]phenanthrene .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)O)O)O</smiles> is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate.


The molecule <smiles>C1C2(CN1CC3=CC4=C(C=C3)OCO4)[C@@H]([C@H](N2CC5=CC=CC=C5)CO)C6=CC=CC=C6</smiles> <smiles>C1C2(CN1CC3=CC4=C(C=C3)OCO4)[C@@H]([C@H](N2CC5=CC=CC=C5)CO)C6=CC=CC=C6</smiles> is [(2S,3R)-6-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC#C</smiles> <smiles>CCC#C</smiles> is A terminal acetylenic compound that is butane carrying a triple bond at position 1. It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C[C@H](N)CO</smiles> <smiles>C[C@H](N)CO</smiles> is A 2-aminopropan-1-ol that has S-configuration. It is also related to or classified as 2-aminopropan-1-ol  .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C/C=C\\C3=N[C@@H](CCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)CS3)C)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent.


The molecule <smiles>C=1C(OC2=C(C1)C=C([C@@H](O)[C@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> <smiles>C=1C(OC2=C(C1)C=C([C@@H](O)[C@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> is A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . It is also related to or classified as coumarins , triol , aromatic ether .


The molecule <smiles>CN1CCC[C@@H]1CC(C)=O</smiles> <smiles>CN1CCC[C@@H]1CC(C)=O</smiles> is A 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has the role of plant metabolite .  It is also related to or classified as 1-(1-methylpyrrolidin-2-yl)acetone  . It is also related to or classified as pyrrolidine alkaloid .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.


The molecule <smiles>C[C@@H](N)CO</smiles> <smiles>C[C@@H](N)CO</smiles> is A 2-aminopropan-1-ol that has R-configuration. It is also related to or classified as 2-aminopropan-1-ol  .


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


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A20(1-).


The molecule <smiles>c1ccc2c(c1)ccc1c3ccccc3ccc21</smiles> <smiles>c1ccc2c(c1)ccc1c3ccccc3ccc21</smiles> is an ortho-fused polycyclic arene found commonly in the coal tar. It has the role of plant metabolite . It is also related to or classified as ortho-fused polycyclic arene .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> is lysergol esterified with cyclohexanecarboxylic acid. It is also related to or classified as cyclohexanecarboxylate ester .


The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.


The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+).


The molecule <smiles>CCCCC(C)N</smiles> <smiles>CCCCC(C)N</smiles> is A primary aliphatic amine that is hexane substituted by an amino group at position 2. It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)[OH+]</smiles> is a tyrosinyl radical cation. It derives from a D-tyrosine. It is a conjugate acid of a D-tyrosinyl radical. It is an enantiomer of a L-tyrosinyl radical cation.


The molecule <smiles>O1[C@](CC2=C1C=C3OC(=O)C=CC3=C2)(C(C)(C)O)[H]</smiles> <smiles>O1[C@](CC2=C1C=C3OC(=O)C=CC3=C2)(C(C)(C)O)[H]</smiles> is A marmesin with R-configuration. It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as marmesin  .


The molecule <smiles>COCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> <smiles>COCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It derives from an isoamylol.


The molecule <smiles>O1[C@@]2([C@@]3([C@@]45[C@]([C@]6([C@]([C@@](O[C@]14[H])(C5)[H])([C@@]7([C@@](CC6)(C[C@H](OC(=O)C)CC7)[H])C)[H])[H])(C[C@@]3(OC82OC(C(C8)C)(C)C)[H])[H])[H])C</smiles> <smiles>O1[C@@]2([C@@]3([C@@]45[C@]([C@]6([C@]([C@@](O[C@]14[H])(C5)[H])([C@@]7([C@@](CC6)(C[C@H](OC(=O)C)CC7)[H])C)[H])[H])(C[C@@]3(OC82OC(C(C8)C)(C)C)[H])[H])[H])C</smiles> is Hippuristanolide. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .


The molecule <smiles>C1[C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate.


The molecule <smiles>CCCCCCCCN</smiles> <smiles>CCCCCCCCN</smiles> is an 8-carbon primary aliphatic amine. It has the role of metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetradecanoyltaurine.


The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)O)C</smiles> is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.


The molecule <smiles>O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C</smiles> <smiles>O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has the role of marine metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> is the hydrogenmaleate salt of O-(cyclohexanecarbonyl)lysergol. It is also related to or classified as maleate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid.


The molecule <smiles>CCCCCCN</smiles> <smiles>CCCCCCN</smiles> is A 6-carbon primary aliphatic amine. It has the role of metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)O)O</smiles> is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).


The molecule <smiles>C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O</smiles> is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(N)CO</smiles> <smiles>CC(N)CO</smiles> is an amino alcohol that is alanine in which the carboxy group has been reduced to the corresponding alcohol. It is also related to or classified as primary alcohol  . It is also related to or classified as amino alcohol , primary amino compound .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N</smiles> is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol.


The molecule <smiles>NC1C(=O)C=CC=C1C([O-])=O</smiles> <smiles>NC1C(=O)C=CC=C1C([O-])=O</smiles> is A 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is also related to or classified as 4-oxo monocarboxylic acid anion , oxo monocarboxylic acid anion .


The molecule <smiles>C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has the role of liver X receptor agonist . Its functional parent is desmosterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as epoxy steroid , cholestanoid .


The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid.


The molecule <smiles>CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> <smiles>CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> is A member of the class of  imidazoles and  thiophenes  that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of angiotensin receptor antagonist . It has the role of environmental contaminant . It is also related to or classified as imidazoles , thiophenes , dicarboxylic acid .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 2-dehydro-L-idonate. Its functional parent is L-gulonate . Its functional parent is L-idonate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CC(CN)C(=O)[O-]</smiles> is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2</smiles> is pimarane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . Its functional parent is 3-hydroxyisovaleric acid . It is a conjugate acid of 3-hydroxyisovaleryl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as hydroxybutanoyl-CoA , methylbutanoyl-CoA .


The molecule <smiles>CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> <smiles>CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (S)-enantiomer of chlozolinate. It is also related to or classified as ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate  .


The molecule <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C</smiles> is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as iminium ion .


The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]</smiles> is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium.


The molecule <smiles>CCCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O</smiles> is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1OC)C)=CC=4C2=CC=CC4)C</smiles> <smiles>O(C=1C2=C3C(N(C(=O)C(=O)C3=CC1OC)C)=CC=4C2=CC=CC4)C</smiles> is Cepharadione B. Its functional parent is aporphine . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C</smiles> is 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of 12(S)-HEPE(1-) . It is also related to or classified as 12-HEPE  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.


The molecule <smiles>CN1C(=O)CCC1(C)C</smiles> <smiles>CN1C(=O)CCC1(C)C</smiles> is A member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups.  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as N-alkylpyrrolidine .


The molecule <smiles>CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N</smiles> is a piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a nitrile, a member of piperidines, a member of pyrimidines and a primary amino compound. It is a conjugate base of an alogliptin(1+).


The molecule <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has the role of surfactant . It is also related to or classified as perfluoroalkanesulfonic acid .


The molecule <smiles>CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> <smiles>CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1</smiles> is an ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (R)-enantiomer of chlozolinate. It is also related to or classified as ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate  .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a sapogenin, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-).


The molecule <smiles>CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. Its functional parent is pimelate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H]C(CCC([O-])=O)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(CCC([O-])=O)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)/C)/C)/C)C</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols.


The molecule <smiles>[NH3+][C@H](C([O-])=O)CC=1N=CN(C1)C</smiles> <smiles>[NH3+][C@H](C([O-])=O)CC=1N=CN(C1)C</smiles> is A L-histidine zwitterion in which the methyl group is at N(tele)-position; major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino groups and the amino terminus of Ala-Lys; major species at pH 7.3. It is a conjugate acid of Ala-Lys . It is also related to or classified as peptide cation .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O</smiles> is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br</smiles> is a monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has a role as a herbicide. It is a monocarboxylic acid amide and an organobromine compound.


The molecule <smiles>[H]C12C(=O)CC3([H])C4([H])CCC([H])(C(C)C(O)C(O)C(C)C(C)C)C4(C)CCC3([H])C2(C)CC(O)C(O)C1</smiles> <smiles>[H]C12C(=O)CC3([H])C4([H])CCC([H])(C(C)C(O)C(O)C(C)C(C)C)C4(C)CCC3([H])C2(C)CC(O)C(O)C1</smiles> is A brassinosteroid that is the C-24 epimer of castasterone. It is also related to or classified as brassinosteroid .


The molecule <smiles>CC1=C(C(=NN1C)C)C(=O)N(C2=CC(=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OC)CC(C)C)C(=O)C(C)C</smiles> is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.


The molecule <smiles>CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> <smiles>CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis  by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has the role of antiinfective agent . It has the role of antiparasitic agent . It has the role of coccidiostat . It has the role of antiprotozoal drug . It is also related to or classified as aminoglycoside antibiotic .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucopyranose and an alpha-L-fucose.


The molecule <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> <smiles>C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines. It is also related to or classified as perfluoroalkanesulfonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA.


The molecule <smiles>CC(C1CC(OC1=O)(C)C)SC#N</smiles> is a butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.


The molecule <smiles>CCOS(=O)(=O)C</smiles> is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent.


The molecule <smiles>C(CCCCCCCCCC)CCCCC</smiles> <smiles>C(CCCCCCCCCC)CCCCC</smiles> is A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has the role of volatile oil component . It has the role of non-polar solvent . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has a role as a metabolite and a vasodilator agent.


The molecule <smiles>Cl[Cd--](Cl)(Cl)Cl</smiles> <smiles>Cl[Cd--](Cl)(Cl)Cl</smiles> is tetrachlorocadmiate(2-). It is also related to or classified as cadmium coordination entity , perchlorometallate anion .


The molecule <smiles>CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.


The molecule <smiles>CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as fatty acid anion 13:0  .


The molecule <smiles>C=CC#C</smiles> <smiles>C=CC#C</smiles> is butenyne.    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acyclic olefin , acyclic acetylene , enyne .


The molecule <smiles>NC(=O)CC(O)=O</smiles> <smiles>NC(=O)CC(O)=O</smiles> is malonamic acid. It is a conjugate acid of malonamate . It is also related to or classified as beta-alanine derivative .


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)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. It derives from a lactose.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A alpha-D-Manp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as alpha-D-Manp-(1->6)-D-Galp  .


The molecule <smiles>CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)/C)(O)C</smiles> <smiles>CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)/C)(O)C</smiles> is A carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has the role of marine metabolite .  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as 4,5-saturated-trans-2-enoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.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 an organosulfonate salt obtained by combining equimolar amounts of (R)-tosufloxacin and 4-toluenesulfonic acid. It is an organosulfonate salt and a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin tosylate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine 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-glutaminate.


The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen(1-).


The molecule <smiles>C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24</smiles> is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a lactam and an indolobenzazepine.


The molecule <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(C[C@@H](CC1C)O)(C)C</smiles> <smiles>C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(C[C@@H](CC1C)O)(C)C</smiles> is A carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has the role of marine metabolite .  It is also related to or classified as diol  . It is also related to or classified as carotenol .


The molecule <smiles>Oc1nc2cc(Cl)ccc2o1</smiles> <smiles>Oc1nc2cc(Cl)ccc2o1</smiles> is A member of the class of  1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has the role of sedative . It has the role of muscle relaxant . It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,3-benzoxazoles , heteroaryl hydroxy compound .


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O</smiles> is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid.


The molecule <smiles>C(\C=1N=CN(C1)C)=C/C(=O)[O-]</smiles> <smiles>C(\C=1N=CN(C1)C)=C/C(=O)[O-]</smiles> is A urocanate derivative obtained by deprotonation of the carboxy group of   N(tele)-methyl-trans-urocanic acid; major species at pH 7.3. It is also related to or classified as urocanate  .


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


The molecule <smiles>COC1=CC(CC(=O)C(O)=O)=CC=C1O</smiles> <smiles>COC1=CC(CC(=O)C(O)=O)=CC=C1O</smiles> is A 2-oxo monocarboxylic acid that is  3,4-dihydroxyphenylpyruvic acid in which the hydroxy group at position 3 is substituted by a methoxy group. It has the role of human urinary metabolite . Its functional parent is 3,4-dihydroxyphenylpyruvic acid . It is a conjugate acid of vanilpyruvate .  It is also related to or classified as phenols  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages. It is also related to or classified as glucotetraose .


The molecule <smiles>C=C(C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid.


The molecule <smiles>CC(=O)/C=C/C=C(/C(=O)O)\\[O-]</smiles> is a 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid.


The molecule <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has the role of hypoglycemic agent . It has the role of hepatoprotective agent . It has the role of anti-HIV agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of anti-obesity agent . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as piperidine alkaloid , 2-(hydroxymethyl)piperidine-3,4,5-triol .


The molecule <smiles>NCC(=O)NCC(=O)NCC(O)=O</smiles> <smiles>NCC(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide in which three glycine units are linked via peptide bonds in a linear sequence. It is also related to or classified as tripeptide  .


The molecule <smiles>CCCCCC(C)CCC=C</smiles> is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>Nc1ccc2C(=O)NC(=O)c3cccc1c23</smiles> <smiles>Nc1ccc2C(=O)NC(=O)c3cccc1c23</smiles> is 4-amino-1,8-naphthalimide. It is also related to or classified as dicarboximide  . It is also related to or classified as benzoisoquinoline .


The molecule <smiles>C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a member of benzenes. It derives from a chromone.


The molecule <smiles>CCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCC(O)=O</smiles> is A C13 straight-chain saturated fatty acid. It has the role of plant metabolite . It is a conjugate acid of tridecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> is tat-BP. It is a conjugate acid of tat-BP(2-) . It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide .


The molecule <smiles>c1cc[n+]2ccccc2c1</smiles> <smiles>c1cc[n+]2ccccc2c1</smiles> is quinolizinium. It is also related to or classified as mancude organic heterobicyclic parent , quinolizines , polycyclic heteroarene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate.


The molecule <smiles>CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an S-alkyl-CoA having 3-hydroxy-3-methylbutyl as the S-alkyl component. Its functional parent is coenzyme A . It is also related to or classified as S-alkyl-CoA  .


The molecule <smiles>c1ccc2nc3ccccc3nc2c1</smiles> <smiles>c1ccc2nc3ccccc3nc2c1</smiles> is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms.  It is also related to or classified as heteranthrene  . It is also related to or classified as mancude organic heterotricyclic parent , polycyclic heteroarene , phenazines , azaarene .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4C=N3)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the aza methine (C-H) group at positions 7 and 8 on the purine fragment are transposed. It is a nucleoside 3',5'-cyclic phosphate and a pyrazolopyrimidine.


The molecule <smiles>CN[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>CN[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A N(alpha)-methyl-L-histidines  that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is also related to or classified as N(alpha)-methyl-L-histidines .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-D-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-D-fucose.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(C(=O)N2)C(=O)O</smiles> is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam.


The molecule <smiles>C=1(C=2NC3=C(C2C=CN1)C=C(C(=C3)O)CC=C(C)C)C</smiles> <smiles>C=1(C=2NC3=C(C2C=CN1)C=C(C(=C3)O)CC=C(C)C)C</smiles> is A 9H-beta-carboline carrying a methyl substituent at C-1, a dimethylallyl at C-6 and a hydroxy group at C-7; major microspecies at pH 7.3. Its functional parent is harmol . It is also related to or classified as indole alkaloid , harmala alkaloid .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C[N+](C)(C)C)O</smiles> is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-4-(trimethylammonio)but-2-enoyl-CoA.


The molecule <smiles>[NH3+][C@@H](CSCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CSCC([O-])=O)C([O-])=O</smiles> is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid anion .


The molecule <smiles>Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1</smiles> <smiles>Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1</smiles> is an  imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an antagonist of calmodulin, a calcium binding messenger protein. It has the role of calmodulin antagonist . It has the role of apoptosis inducer . It is also related to or classified as imidazolium ion .


The molecule <smiles>[C@@H]1(CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\CCC=2C(C)(C[C@@H](CC2C)O)C)/C)/C)\C)\C)=C(C1)C)(C)C)O</smiles> <smiles>[C@@H]1(CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\CCC=2C(C)(C[C@@H](CC2C)O)C)/C)/C)\C)\C)=C(C1)C)(C)C)O</smiles> is A carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has the role of marine metabolite .  It is also related to or classified as diol  . It is also related to or classified as carotenol .


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-dehydrodiconiferyl alcohol.


The molecule <smiles>O[Si](O)([O-])[O-]</smiles> <smiles>O[Si](O)([O-])[O-]</smiles> is A divalent inorganic anion obtained by removal of two protons from silicic acid. It is a conjugate acid of hydrogensilicate(3-) . It is also related to or classified as silicate ion , divalent inorganic anion .


The molecule <smiles>COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a hydroxycoumarin and an aromatic ether. It derives from a coumarin.


The molecule <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6R,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC=C4OC)C)(C)C</smiles> <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC=C4OC)C)(C)C</smiles> is 5-Methoxynoracronycine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC(C)(C(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxobutanoic acid.


The molecule <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is (1R)-cis-imiprothrin. Its functional parent is (+)-cis-chrysanthemic acid .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O</smiles> <smiles>O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O</smiles> is 13S-HpOTrE(gamma). It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1</smiles> <smiles>CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1</smiles> is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has the role of pyrethroid ether insecticide . It has the role of pyrethroid ether acaricide . Its functional parent is 4-tert-butylphenol .  It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> is Matteuorienate C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(OC(=O)/C=C/C5=CC=CC=C5)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(OC(=O)/C=C/C5=CC=CC=C5)[C@H](O)[C@H]1CO</smiles> is Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1C2(C3C(C4C(C(CC4)C(C(O)C/C(/C)=C(/C)\C(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)=O)C)(CC3)C)CC=C2CC(OC7OC(C(O)C(O)C7O)CO)C1)C</smiles> <smiles>OC1C2(C3C(C4C(C(CC4)C(C(O)C/C(/C)=C(/C)\C(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)=O)C)(CC3)C)CC=C2CC(OC7OC(C(O)C(O)C7O)CO)C1)C</smiles> is 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester. It is also related to or classified as steroid saponin .


The molecule <smiles>CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1</smiles> is fluvalinate. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is valine . It is also related to or classified as nitrile  . It is also related to or classified as organochlorine insecticide , aromatic ether , organochlorine acaricide , organofluorine insecticide , organofluorine acaricide , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>[H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> <smiles>[H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is A doubly-charged organic cation obtained by protonation of clobenpropit. It is a conjugate acid of clobenpropit . It is also related to or classified as organic cation .


The molecule <smiles>CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]</smiles> is an iminium salt composed of 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue R(1+).


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1</smiles> is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. It derives from a 5-oxo-L-proline and a L-valine. It is a conjugate base of a pyroglutamylvalinate.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has a role as a Brassica napus metabolite and an algal metabolite. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 1-naphthol.


The molecule <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2oc(C)cc(=O)c2c(O)c1OC</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 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>O=C1C=C2[C@](O)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2[C@](O)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is 7a-Hydroxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OP(O)(=O)Oc1ccccc1</smiles> <smiles>OP(O)(=O)Oc1ccccc1</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has the role of mouse metabolite . It is a conjugate acid of phenyl phosphate(2-) . It is also related to or classified as aryl phosphate .


The molecule <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)NC)C3=CC=C(C=C3)F</smiles> <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)NC)C3=CC=C(C=C3)F</smiles> is 1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(methylamino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C(C(C(=O)[O-])OP(=O)([O-])[O-])O</smiles> is a phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has a role as a mouse metabolite. It is a conjugate base of a 2-phosphoglyceric acid.


The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine.


The molecule <smiles>[H][C@]12C[C@]3(C)C([C@@H](O)C1=C(C)C(=O)O2)=C(C=O)[C@@]1([H])C[C@@]31[H]</smiles> <smiles>[H][C@]12C[C@]3(C)C([C@@H](O)C1=C(C)C(=O)O2)=C(C=O)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide A, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]</smiles> is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a muscarinic antagonist and a bronchodilator agent. It contains an ipratropium bromide.


The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1</smiles> <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1</smiles> is A monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has the role of metabolite . Its functional parent is abacavir . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C</smiles> is a ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. It is a ketoretinoic acid glucuronide, a beta-D-glucosiduronic acid and an enone. It derives from an all-trans-4-oxoretinoic acid. It is a conjugate acid of a 1-O-(4-oxoretinoyl)-beta-D-glucuronate.


The molecule <smiles>CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O</smiles> is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.


The molecule <smiles>COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O</smiles> <smiles>COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is gypsogenic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.


The molecule <smiles>CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)Cc1ccccc1</smiles> <smiles>CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)Cc1ccccc1</smiles> is Pitiprolamide. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+).


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-beta-D-Galp . Its functional parent is lactose . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](C[C@@H](C[C@]1(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.


The molecule <smiles>COc1ccc(CCNC(=O)\C=C\c2ccccc2)cc1</smiles> <smiles>COc1ccc(CCNC(=O)\C=C\c2ccccc2)cc1</smiles> is A member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is trans-cinnamamide . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , monomethoxybenzene .


The molecule <smiles>[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> is (S)-cis-N-methylstylopine. Its functional parent is (S)-stylopine . It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .   It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heterohexacyclic compound , berberine alkaloid .


The molecule <smiles>CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC</smiles> <smiles>CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC</smiles> is A naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has the role of dopaminergic antagonist . It is also related to or classified as nitrile  . It is also related to or classified as aromatic ether , pyrrolidines , naphthalenecarboxamide , tertiary amino compound .


The molecule <smiles>CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O</smiles> is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide.


The molecule <smiles>C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC</smiles> is a lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a cinnamate ester, an aromatic ether, a lignan and an organic heterotetracyclic compound.


The molecule <smiles>[V+5]</smiles> <smiles>[V+5]</smiles> is vanadium(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as vanadium cation .


The molecule <smiles>CCC1(CC2=C(CS1)SC3=C2C(=O)NC(=O)N3)C</smiles> <smiles>CCC1(CC2=C(CS1)SC3=C2C(=O)NC(=O)N3)C</smiles> is 6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.


The molecule <smiles>[H][C@@]12NC(=O)c3c(O)c4OCOc4cc3C1=C[C@H](O)[C@@H](O)[C@H]2O</smiles> <smiles>[H][C@@]12NC(=O)c3c(O)c4OCOc4cc3C1=C[C@H](O)[C@@H](O)[C@H]2O</smiles> is Narciclasine. It has the role of metabolite . It is also related to or classified as phenanthridines .


The molecule <smiles>C(C(=O)[C@@H](C(=O)O)O)O</smiles> is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a (S)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoic acid.


The molecule <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl</smiles> <smiles>COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl</smiles> is Griseophenone B. It is a conjugate acid of griseophenone B(2-) . It is also related to or classified as benzophenones .


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=N3)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=N3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-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>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC(=C(C=C3)C(=O)O)O</smiles> is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzoic acid. It derives from a 7,8-dihydropteroic acid.


The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1</smiles> <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1</smiles> is A glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has the role of metabolite . Its functional parent is abacavir . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>O1C(OCC1)OCCOCCOC</smiles> <smiles>O1C(OCC1)OCCOCCOC</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group.   It is also related to or classified as ortho ester  . It is also related to or classified as dioxolane , diether .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate.


The molecule <smiles>CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1[N-]5)CC(=O)[O-])CCC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])[N-]3)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt(II)-factor III; major species at pH 7.3. It is a conjugate base of a cobalt(II)-factor III.


The molecule <smiles>COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> <smiles>COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as 2'-hydroxyisoflavones  .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).


The molecule <smiles>C=C/C=C/C(=O)O</smiles> is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate.


The molecule <smiles>[U+6]</smiles> <smiles>[U+6]</smiles> is uranium(6+). It is also related to or classified as monoatomic hexacation  . It is also related to or classified as uranium cation .


The molecule <smiles>CC1=C(C(=NN1C(C)(C)C)C)C=NOC(=O)NC2=CC=C(C=C2)OC</smiles> <smiles>CC1=C(C(=NN1C(C)(C)C)C)C=NOC(=O)NC2=CC=C(C=C2)OC</smiles> is N-(4-methoxyphenyl)carbamic acid [(1-tert-butyl-3,5-dimethyl-4-pyrazolyl)methylideneamino] ester. It is also related to or classified as substituted aniline , methoxybenzenes .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O</smiles> is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone.


The molecule <smiles>O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12</smiles> <smiles>O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12</smiles> is A member of the class of  2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from  Penicillium species, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of Penicillium metabolite .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indole alkaloid .


The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. It has a role as a plant metabolite and an antidote. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O</smiles> is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has a role as a metabolite.


The molecule <smiles>NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> <smiles>NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is A carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as carbohydrazide  . It is also related to or classified as primary amino compound .


The molecule <smiles>C1CC2=NC1=CC3=CC=C(N3)C=C4CCC(=N4)C=C5C=CC(=C2)N5</smiles> is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins.


The molecule <smiles>CC1=CC2=C(C(O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3 and an oxo group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound.


The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1OC)c1ccccc1</smiles> <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1OC)c1ccccc1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as secondary alpha-hydroxy ketone  .   It is also related to or classified as dihydroflavonols  . It is also related to or classified as dimethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>CC(C)C1(O)CCC(C)=CC1</smiles> <smiles>CC(C)C1(O)CCC(C)=CC1</smiles> is A terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has the role of antioxidant . It has the role of volatile oil component . It has the role of antibacterial agent . It has the role of antiparasitic agent . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as terpineol .


The molecule <smiles>C(=O)(NC1=CC=C(C=C1)N2N=C(C=C2C3=CC=4C(=C5C(=CC4)C=CC=C5)C=C3)C(F)(F)F)CN</smiles> <smiles>C(=O)(NC1=CC=C(C=C1)N2N=C(C=C2C3=CC=4C(=C5C(=CC4)C=CC=C5)C=C3)C(F)(F)F)CN</smiles> is A member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of apoptosis inducer .    It is also related to or classified as organofluorine compound  . It is also related to or classified as glycine derivative , phenanthrenes , pyrazoles , aromatic amide , antibiotic antifungal drug .


The molecule <smiles>Oc1cc(O)cc(c1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> <smiles>Oc1cc(O)cc(c1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. 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=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)C(F)(F)F)C(=O)NCC4=CC=CO4</smiles> <smiles>C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)C(F)(F)F)C(=O)NCC4=CC=CO4</smiles> is 2-(1H-benzimidazol-2-yl)-N-(2-furanylmethyl)-3-[3-(trifluoromethyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O</smiles> is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol.


The molecule <smiles>C1=CC=C(C=C1)[C@@](CC2=CC=CC=C2)([C@H](CN(C)C)C)OC(CC)=O</smiles> <smiles>C1=CC=C(C=C1)[C@@](CC2=CC=CC=C2)([C@H](CN(C)C)C)OC(CC)=O</smiles> is levopropoxyphene. It has the role of antitussive . It is also related to or classified as 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate  .


The molecule <smiles>C(C(CS)C(=O)O)S</smiles> is a sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. It is a dithiol and a sulfur-containing carboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-mercapto-2-mercaptomethylpropanoate(1-).


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-glucosamine . Its functional parent is beta-D-galactofuranose . It is also related to or classified as acetamides , amino disaccharide .


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 an optically active form of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid having (2S)-configuration. It is a conjugate acid of (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-) . It is also related to or classified as 2-amino-3-oxo-4-(phosphonooxy)butanoic acid  .


The molecule <smiles>CC(=O)ONC1=NC2=C(N1C)C=CC3=C2C=CC=N3</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine.


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)O)CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-L-fucopyranoside. It is a glycoside, a beta-L-fucoside and a glycosylgalactose. It derives from an alpha-D-galactose.


The molecule <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1O</smiles> <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCCCCCCCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCC(=O)CC(O)=O</smiles> is A C14, long-chain fatty acid carrying an oxo- group at position 3. Its functional parent is tetradecanoic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.


The molecule <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2cc(O)cc(O)c2)cc1</smiles> <smiles>Oc1ccc(CC2=C(C(=O)OC2)c2cc(O)cc(O)c2)cc1</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. 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>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-[(5R,6R,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>COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O</smiles> is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols.


The molecule <smiles>CC1=C(SC=N1)CCO</smiles> is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It derives from a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.


The molecule <smiles>C1CCC(CC1)C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O</smiles> is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has a role as an antiviral agent. It is an aminopyridine, a N-alkylpiperazine, a N-arylpiperazine and an aromatic ether. It derives from a glycerol.


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin.


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]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=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]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=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 tetrasaccharide that consists of four 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 tetrasaccharide , carbohydrate acid derivative .


The molecule <smiles>CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1</smiles> <smiles>CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1</smiles> is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as 1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TTP(4-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#16 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#16 and a (3R)-3,10-dihydroxydecanoic acid.


The molecule <smiles>Cc1c(O)cc(O)c2c1occc2=O</smiles> <smiles>Cc1c(O)cc(O)c2c1occc2=O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. 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 chromones , resorcinols .


The molecule <smiles>C(C(=O)[C@H](C(=O)O)O)OP(=O)(O)O</smiles> is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.


The molecule <smiles>CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O</smiles> is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.


The molecule <smiles>Oc1ccc(cc1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> <smiles>Oc1ccc(cc1)C1=C(Cc2ccc(O)c(O)c2)COC1=O</smiles> is A butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl 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 .