The molecule <smiles>C=1C=C(C=CC1NC(=O)CC)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O</smiles> <smiles>C=1C=C(C=CC1NC(=O)CC)N(CC=2C=CSC2)C(CN3C=4C=CC=CC4N=N3)=O</smiles> is A member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1.  It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as thiophenes , dicarboxylic acid diamide , benzotriazoles .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C</smiles> is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol.


The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)C)O)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has a role as an epitope.


The molecule <smiles>C1CN(CC2=CC=CC=C21)C(=N)N</smiles> is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a bronchoconstrictor agent, a human metabolite and a mouse metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene C4(2-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2R,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a dihomomethionine. It is a tautomer of a L-dihomomethionine zwitterion.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO</smiles> is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#32 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#32 and a (3R)-3,18-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhos#32(1-).


The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7. It contains a nickel sulfate.


The molecule <smiles>CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC(O)=O</smiles> is A HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of 9-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[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](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->3)-linkage. It is also related to or classified as glycosylmannose .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxycytosine 5'-monophosphate(2-). It is an enantiomer of a 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine.


The molecule <smiles>OC(=O)C(\O)=C/C=C\C(=O)c1ccccc1O</smiles> <smiles>OC(=O)C(\O)=C/C=C\C(=O)c1ccccc1O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. Its functional parent is sorbic acid . It is a conjugate acid of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate . It is also related to or classified as 6-oxo monocarboxylic acid , 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C</smiles> is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.


The molecule <smiles>CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O</smiles> is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin B.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is 2,2,2-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C([NH2+]CS1)C(=O)[O-]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has a role as an antidote and an antioxidant. It is a tautomer of a thioproline.


The molecule <smiles>CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC(O)=O</smiles> is A 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has the role of mouse metabolite . Its functional parent is icosa-5,7,11,14-tetraenoic acid . It is a conjugate acid of 9(S)-HPETE(1-) . It is also related to or classified as 9-HPETE  .


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione.


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-12677. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O</smiles> is a dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is a dicarboxylic acid diamide and a glycosyl glycoside derivative.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a maslinic acid.


The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is cresyl violet perchlorate. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 19-hydroxynonadecanoic acid. It is a conjugate acid of an oscr#34(1-).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexacosanoate.


The molecule <smiles>C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)O</smiles> <smiles>C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)=CCCC(=C)C=C</smiles> <smiles>CC(C)=CCCC(=C)C=C</smiles> is A monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of anabolic agent . It has the role of fragrance . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as monoterpene  .


The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> is (8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and docosanoyl respectively. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.


The molecule <smiles>Oc1ccc2ccccc2c1O</smiles> <smiles>Oc1ccc2ccccc2c1O</smiles> is naphthalene-1,2-diol. It has the role of mouse metabolite . It is also related to or classified as naphthalenediol  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CN)[C@H](C(=O)O)N</smiles> is a 2,4-diaminobutyric acid that has R-configuration. It has a role as a bacterial metabolite. It derives from a butyric acid. It is an enantiomer of a L-2,4-diaminobutyric acid.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of nicotinic acid-adenine dinucleotide phosphate. It is a conjugate base of a nicotinic acid-adenine dinucleotide phosphate.


The molecule <smiles>CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.


The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)CC(C)C)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 5-methyl-1,3-thiazol-2-amine. It is a monocarboxylic acid amide, a member of 1,3-thiazoles, a quinolone and a monohydroxyquinoline.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)[C@@H](C)CO</smiles> is 3-(3-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (5S)-hydroperoxy-18-hydroxy-EPE.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3 and O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.


The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-633. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=O)N[C@@H](CCCCN)C(=O)O</smiles> is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine zwitterion.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC)OC</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.


The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-615. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>CC(C)C12CCC(C=C1)(OO2)C</smiles> is a p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has a role as an antinematodal drug, a plant metabolite and an antileishmanial agent. It is a p-menthane monoterpenoid, an organic peroxide and an organic heterobicyclic compound.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=CNC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)O)O)O</smiles> is a mismatched double-stranded RNA with one strand being a polymer of inosinic acid, the other a polymer of cytidylic acid. It has a role as an immunological adjuvant. It contains a poly(inosinic acid) and a poly(cytidylic acid).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an icosanoic acid and a tetradecanoic acid.


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 A polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of neryl diphosphate(3-) . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)O)CO</smiles> is a 1,1'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-). It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate.


The molecule <smiles>CCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is tetradecanoic acid . It is a conjugate acid of myristoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid and an aldehydic acid. It is a conjugate acid of a glyoxylate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C(C(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 2,3-dihydroxy-3-methylbutanoate.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d42:1). It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(=CCC/C(=C\\C=O)/C)C</smiles> is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> is 4-chloro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)C)O</smiles> is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of tryptophan. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophan. It is a tautomer of a L-tryptophan zwitterion.


The molecule <smiles>C([C@@H](C(=O)C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/CO</smiles> is a primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has a role as a plant metabolite. It is a primary alcohol, a member of phenols and a dimethoxybenzene. It derives from a cinnamyl alcohol.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is the (S,S,S)-stereoisomer of  nicotianamine. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of chelator . It has the role of plant metabolite . Its functional parent is (S)-azetidine-2-carboxylic acid . It is a conjugate acid of (S,S,S)-nicotianamine monoanion . It is also related to or classified as nicotianamine  .


The molecule <smiles>CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC</smiles> is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O</smiles> is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has a role as an Escherichia coli metabolite. It derives from a D-galactosamine. It is a conjugate acid of a D-galactosamine 6-phosphate(1-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a 3-oxochenodeoxycholoyl-CoA(4-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 1-hydroxymidazolam.


The molecule <smiles>c1ccc2ccccc2c1</smiles> <smiles>c1ccc2ccccc2c1</smiles> is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has the role of volatile oil component . It has the role of carcinogenic agent . It has the role of apoptosis inhibitor . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of environmental contaminant . It is also related to or classified as naphthalenes , ortho-fused bicyclic arene .


The molecule <smiles>CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> <smiles>CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,omega-dicarboxylic acid. It derives from an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-).


The molecule <smiles>[He+]</smiles> <smiles>[He+]</smiles> is an inorganic radical cation resulting from the loss of one electron from helium-3. It is also related to or classified as monoatomic helium , inorganic radical cation .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3), to the galactosyl residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C</smiles> <smiles>O(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC(C)C)=O)C(C)C)=O)CO)=O)C(C)(C)C</smiles> is A tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  . It is also related to or classified as ethyl ester  . It is also related to or classified as tripeptide  . It is also related to or classified as enoate ester  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O</smiles> is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has a role as a metabolite and a platelet aggregation inhibitor. It is an ether and a polyphenol.


The molecule <smiles>C[NH2+][C@@H](C)[C@H](O)c1ccccc1</smiles> <smiles>C[NH2+][C@@H](C)[C@H](O)c1ccccc1</smiles> is conjugate acid of (-)-ephedrine. It is a conjugate acid of (-)-ephedrine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1N=CN=C2O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, four cytidine, four guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphoric residue at the 3'-terminus. It can exist in a hairpin structure, with hydrogen bonding linking the three complementary base pairs at each terminus.


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)C(=O)O)O)O)O</smiles> is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion.


The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC(=O)C</smiles> is a methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>B(OCC)(OCC)OCC</smiles> is a member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. It derives from an ethanol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO</smiles> is (8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O</smiles> is dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside diphosphate .


The molecule <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C=C1)C(=O)C([H])=CC1=CC=C(O)C=C1</smiles> <smiles>[H]C(=CC1=CC=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C=C1)C(=O)C([H])=CC1=CC=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. Its functional parent is 4-coumaric acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as phenols  . It is also related to or classified as enamide  . It is also related to or classified as spermidine hydroxycinnamic acid conjugate .


The molecule <smiles>COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=C(O)C=C2)=C1</smiles> <smiles>COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=C(O)C=C2)=C1</smiles> is A beta-diketone that is tetrahydrocurcumin in which one the methoxy groups has been replaced by a hydrogen atom. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene , polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)[NH2+]C)O)O</smiles> is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin.


The molecule <smiles>CC(=O)NCCC[NH3+]</smiles> is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.


The molecule <smiles>[H][C@@]1(O[C@]23C=CC=C2C#CC2=CC#C[C@@]3([H])OC3=C(Cl)C=C(C=C3O)[C@@H](N)CC(=O)OC[C@@H]2OC(=O)C2=CC(OC)=CC3=C2NC(=O)C(=C)O3)OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C</smiles> <smiles>[H][C@@]1(O[C@]23C=CC=C2C#CC2=CC#C[C@@]3([H])OC3=C(Cl)C=C(C=C3O)[C@@H](N)CC(=O)OC[C@@H]2OC(=O)C2=CC(OC)=CC3=C2NC(=O)C(=C)O3)OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C</smiles> is an enediyne antibiotic that has formula C43H42ClN3O13. It is a natural product found in Streptomyces globisporus and exhibits antimicrobial and antineoplastic properties. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite .  It is also related to or classified as phenols  .   It is also related to or classified as diester  . It is also related to or classified as amino sugar , aromatic ether , benzoxazine , enediyne antibiotic , monochlorobenzenes .


The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CN=C(C=N1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SCF</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.


The molecule <smiles>C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> <smiles>C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of carminomycin . It is also related to or classified as anthracycline cation .


The molecule <smiles>CC(=O)OC(/C=C/COC)OC</smiles> is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound.


The molecule <smiles>NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1</smiles> <smiles>NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1</smiles> is 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide.  It is also related to or classified as carboxamidine  . It is also related to or classified as naphthalenes , aminopyrimidine .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-4,6-di-O-sulfo-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide , oligosaccharide sulfate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/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 a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is oleic acid . Its functional parent is 12-hydroxyoctadecanoic acid . It is a conjugate acid of 12-[(9Z)-octadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO</smiles> is LSM-41149. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=CC1=CC(OC)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(OC)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C=C1</smiles> <smiles>[H]C(=CC1=CC(OC)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(OC)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of ferulic acid. Its functional parent is ferulic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as phenols  . It is also related to or classified as enamide  . It is also related to or classified as monomethoxybenzene , spermidine hydroxycinnamic acid conjugate .


The molecule <smiles>C([C@H](C(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2,3-bisphospho-D-glyceric acid.


The molecule <smiles>OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1</smiles> <smiles>OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1</smiles> is A trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor . It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of ferroptosis inhibitor . It has the role of geroprotector . It has the role of antioxidant . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of angiogenesis inhibitor . It has the role of radical scavenger . It has the role of hormone antagonist . It has the role of prostaglandin antagonist . It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of plant metabolite . It is a conjugate acid of baicalein(1-) . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.


The molecule <smiles>[H]C(C)=C([H])CCCCC</smiles> <smiles>[H]C(C)=C([H])CCCCC</smiles> is an octene that is octane containing one double bond at position 2. It has the role of mammalian metabolite . It has the role of human metabolite .  It is also related to or classified as octene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCCO)O</smiles> is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.


The molecule <smiles>OC(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> <smiles>OC(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> is A diazo compound that is (2E,4E)-5-(cyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid substituted by diazo and oxo groups at positions 3 and 4, respectively. It is a conjugate acid of 3-diazoavenalumate . It is also related to or classified as diazo compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)O)/C</smiles> is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It is a conjugate acid of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate.


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C(C(O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C(C(O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O</smiles> is A cyclic peptide found in several Streptomyces, consisting in the six following amino acids: D-valine, D-leucine, L-isoleucine, L-ornithine, L-beta-hydroxyasparagine and L-tryptophan. It has the role of bacterial metabolite . It is also related to or classified as homodetic cyclic peptide , indoles , azamacrocycle , primary amide .


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCCCC</smiles> is A  monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)C(C)=C4C[C@]5(C)CC[C@@H](C(C)C)[C@@]5([H])C[C@]4([H])[C@@]13CC[C@H]2C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)C(C)=C4C[C@]5(C)CC[C@@H](C(C)C)[C@@]5([H])C[C@]4([H])[C@@]13CC[C@H]2C</smiles> is A sesterterpene that is produced by the heterologous expression of sesterterpene synthase EvQS from Aspergillus stellatus. It has the role of fungal metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin .


The molecule <smiles>C1C(=O)C2=C(C=C(C=C2OC1(C3=CC(=C(C=C3)O)O)O)O)O</smiles> is a pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is a pentahydroxyflavanone and a member of 2-hydroxyflavanones.


The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO</smiles> is A glycosylfructose isolated from Daphnia magna. It has the role of Daphnia magna metabolite . It is also related to or classified as glycosylfructose .


The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)[O-])(C)C)C)C5=COC=C5</smiles> is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid.


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=[N+]2CCCC(=O)O)N(C)C</smiles> is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.


The molecule <smiles>CC(C)C1CCC(C)=C(O)C1=O</smiles> <smiles>CC(C)C1CCC(C)=C(O)C1=O</smiles> is A  cyclic monoterpene ketone that is  cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has the role of plant metabolite .  It is also related to or classified as enol  . It is also related to or classified as cyclic monoterpene ketone .


The molecule <smiles>[C@@H](C(O)=O)(C1C(=C)C1)N</smiles> <smiles>[C@@H](C(O)=O)(C1C(=C)C1)N</smiles> is A non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has the role of phytotoxin . It has the role of plant metabolite . It is also related to or classified as cyclopropanes , olefinic compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC)C=C1)C)C)C</smiles> <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC)C=C1)C)C)C</smiles> is Mohangic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)N)CCC2)=O)C)=O)CC=3C=CC=CC3)=O)CO)=O)CO)=O)=O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)N)CCC2)=O)C)=O)CC=3C=CC=CC3)=O)CO)=O)CO)=O)=O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)C</smiles> is a macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic, a monosaccharide derivative, an aldehyde and a tertiary amino compound. It derives from a tylactone.


The molecule <smiles>CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2</smiles> <smiles>CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2</smiles> is A member of the class of s-indacenes that is 1,2,3,5,6,7-hexahydro-s-indacene substituted by a ({[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamoyl)amino group at position 4. It is a potent and selective NLRP3 inhibitor. It has the role of renoprotective agent . It has the role of NLRP3 inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as furans , s-indacenes .


The molecule <smiles>C[NH2+][C@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> <smiles>C[NH2+][C@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> is N-methyl-D-dopa zwitterion. Its functional parent is D-dopa zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has a role as a drug metabolite.


The molecule <smiles>[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione. It has the role of plant metabolite .   It is also related to or classified as enone  . It is also related to or classified as monomethoxybenzene , polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNCC4CCC4</smiles> <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNCC4CCC4</smiles> is 1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-azetidinyl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has a role as a cytokinin. It is a N-glycosylzeatin and a member of adenosines. It derives from a N-ribosyl-N(6)-isopentenyladenine.


The molecule <smiles>O=C(O)C(=CCC[C@@]1([C@@H](C(=O)O)C[C@H]1C(=O)C)C)C</smiles> <smiles>O=C(O)C(=CCC[C@@]1([C@@H](C(=O)O)C[C@H]1C(=O)C)C)C</smiles> is Harzianoic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> is 3''-Amino-3''-deoxygentamicin A2. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC(C/C=C(/CO)\C)C(C)=C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC(C/C=C(/CO)\C)C(C)=C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> is A C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has the role of bacterial metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as C50 carotenoid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-).


The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(C(=O)C=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an abietane diterpenoid that is miltiradiene in which the carbon at position 11 has been oxidised to the corresponding oxo group. It has the role of plant metabolite . Its functional parent is miltiradiene . It is a conjugate acid of 11-oxomiltiradiene(1-) . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , cyclic ketone , tricyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is a conjugate base of a N-decanoylsphingosine 1-phosphate.


The molecule <smiles>OC1=C(O)C=C(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1</smiles> <smiles>OC1=C(O)C=C(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1</smiles> is A beta-diketone that is curcumin in which the two methoxy groups have been replaced by hydroxy groups. It is a metabolite of curcumin. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as enone  . It is also related to or classified as polyphenol , beta-diketone , diarylheptanoid .


The molecule <smiles>CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O</smiles> is a trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. It is a trihydroxyflavone and a member of flavonols. It derives from a galangin.


The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> <smiles>C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)(/C=C/C=C(/CCC(C/C=C(/CO)\C)C(C)=C)\C)\C</smiles> is A C45 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has the role of bacterial metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as C45 carotenoid .


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).


The molecule <smiles>COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.COS(=O)(=O)[O-]</smiles> is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antihypotensive agent, a sympathomimetic agent and an adrenergic uptake inhibitor. It contains an amezinium.


The molecule <smiles>[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]</smiles> is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)=C(O)C=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(O)C=C3)=C(O)C=C(OC)C2</smiles> is Kumatakenin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(CC)=C([H])CCCC</smiles> <smiles>[H]C(CC)=C([H])CCCC</smiles> is an octene that is octane containing one double bond at position 3.  It is also related to or classified as octene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C=CCSO</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite.


The molecule <smiles>CC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>CC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2S,3S)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is A tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is also related to or classified as trichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)3-lipid IVA(7-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC3O)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC3O)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Kaempferol 3-rutinoside 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[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</smiles> is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3.


The molecule <smiles>C1=CC(=CC=C1N)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(O)=O</smiles> is A monobactam phytotoxic dipeptide produced by Pseudomonas syringae, that causes wildfire disease in tobacco. It has the role of toxin . It has the role of bacterial metabolite . Its functional parent is tabtoxinine beta-lactam . It is also related to or classified as secondary alcohol  . It is also related to or classified as dipeptide  . It is also related to or classified as monobactam , L-threonine derivative .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O</smiles> is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has the role of prosthetic group . Its functional parent is riboflavin . It is a conjugate acid of 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-) . It is also related to or classified as pyrimidoquinolines .


The molecule <smiles>C(=C(/C(=O)O)\\N)\\C(=O)O</smiles> is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position.


The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> <smiles>Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> is A tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. Its functional parent is biphenyl-4,4'-diol . It is also related to or classified as tetrachlorobenzene  .


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](O)C</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-threonine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>C=C[CH+]C(=O)C(=O)[O-]</smiles> is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@](C)(CCCC(C)C)O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@](C)(CCCC(C)C)O)[H])[H])C)[H])C</smiles> is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 20-hydroxy steroid , oxysterol .


The molecule <smiles>C1C=COC2=NC=CN21</smiles> is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.


The molecule <smiles>[H]C(=CC1=CC(O)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(O)=C(O)C=C1</smiles> <smiles>[H]C(=CC1=CC(O)=C(O)C=C1)C(=O)NCCCCN(CCCNC(=O)C([H])=CC1=CC=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(O)=C(O)C=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of caffeic acid. It has the role of plant metabolite . Its functional parent is caffeic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as catechols  . It is also related to or classified as enamide  . It is also related to or classified as spermidine hydroxycinnamic acid conjugate .


The molecule <smiles>[O-]C(CCCCCCCCCCC(CCCCCC)O)=O</smiles> <smiles>[O-]C(CCCCCCCCCCC(CCCCCC)O)=O</smiles> is A hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C</smiles> is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide.


The molecule <smiles>[N+](=O)([O-])[O-]</smiles> is a nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitric acid.


The molecule <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is 5Z,13Z,16Z,19Z-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1</smiles> <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1</smiles> is A monohydroxybenzoic acid resulting from the formal condensation of the carboxy group of ferulic acid with the amino group of 2-amino-5-hydroxybenzoic acid. It is an oat phytoalexin produced in response to pathogen attack and elicitation. It has the role of phytoalexin . It has the role of antineoplastic agent . It has the role of apoptosis inducer . Its functional parent is trans-ferulic acid . It is a conjugate acid of avenanthramide B(1-) . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as phenols  . It is also related to or classified as cinnamamides , monomethoxybenzene , monohydroxybenzoic acid , amidobenzoic acid .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C(O1)N)O)O)O</smiles> is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose.


The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2C5C[C@@](C(=O)OC5)(C(C)(C)O)O)C</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a delta-lactone and a tirucallane triterpenoid.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide consisting of D-glucono-1,5-lactone having a beta-D-glucosyl residue at the 4-position. Its functional parent is D-glucono-1,5-lactone . It is also related to or classified as disaccharide  .


The molecule <smiles>CC/C=C/CCCCCCCCCC(=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 tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a trans-tetradec-11-enoyl-CoA.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](OC1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid.


The molecule <smiles>CN1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> <smiles>CN1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> is A member of the class of  piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1OC</smiles> <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1OC</smiles> is A L-tyrosine derivative that is L-dopa in which the hydroxy groups at positions 3 and 4 of the phenyl ring are replaced by methoxy groups. Its functional parent is L-dopa . It is also related to or classified as L-tyrosine derivative , dimethoxybenzene .


The molecule <smiles>[Cr]</smiles> <smiles>[Cr]</smiles> is A chromium group element atom that has atomic number 24. It has the role of micronutrient . It is also related to or classified as chromium group element atom , metal allergen .


The molecule <smiles>N\C(C#N)=C(/N=C/NC(CC1=CC=CC=C1)C(O)=O)\C#N</smiles> <smiles>N\C(C#N)=C(/N=C/NC(CC1=CC=CC=C1)C(O)=O)\C#N</smiles> is A phenylalanine derivative that is phenylalanine in which the amino group is substituted by a [(E)-{[(Z)-2-amino-1,2-dicyanoethenyl]imino}methyl]amino group. It is a chemical intermediate for nucleotide synthesis.  It is also related to or classified as imine  .   It is also related to or classified as enamine  . It is also related to or classified as dinitrile  . It is also related to or classified as benzenes , monocarboxylic acid , phenylalanine derivative .


The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/CC4=O)C</smiles> is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-).


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxyisovaleric acid.


The molecule <smiles>C[NH2+][C@@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> <smiles>C[NH2+][C@@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> is N-methyl-L-dopa zwitterion. Its functional parent is L-dopa zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)[O-])[NH3+])Cl)Cl</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.


The molecule <smiles>CC(=CCCC(=C)C=C)C</smiles> is a monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, an anabolic agent, a fragrance, a flavouring agent and a volatile oil component.


The molecule <smiles>Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,5-tetrachlorobiphenyl. It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.


The molecule <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a conjugate acid of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-) . It is also related to or classified as 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid  .


The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2</smiles> is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.


The molecule <smiles>C/C=C/1\\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O</smiles> is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid and a tertiary alcohol.


The molecule <smiles>NC1=C(N=CN1C(CC1=CC=CC=C1)C(O)=O)C(=N)C#N</smiles> <smiles>NC1=C(N=CN1C(CC1=CC=CC=C1)C(O)=O)C(=N)C#N</smiles> is an aminoimidazole that is 1H-imidazole substituted by 1-carboxy-2-phenylethyl, cyano(imino)methyl, and amino groups at positions 1, 4 and 5, respectively. It is a chemical intermediate. It is also related to or classified as nitrile  .   It is also related to or classified as imine  . It is also related to or classified as aminoimidazole , benzenes , monocarboxylic acid , phenylalanine derivative , aromatic amine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)OCCCCCN)CO)O)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.


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@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has a role as an epitope. It is an amino decasaccharide, a glucosamine oligosaccharide and a N-glycan derivative.


The molecule <smiles>CCCCN(CCCCO)N=O</smiles> is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol.


The molecule <smiles>COP(=O)(OC)OC</smiles> <smiles>COP(=O)(OC)OC</smiles> is A trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has the role of NMR chemical shift reference compound . It has the role of insect attractant . It is also related to or classified as trialkyl phosphate .


The molecule <smiles>O1C([C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> <smiles>O1C([C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> is Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>S(O)(O)(=O)=O.O1[C@]2([C@@](O[C@H](O[C@H]3O[C@@H]([C@@H](N)[C@H](O)[C@H]3O)CO)[C@@H](NC)[C@H]2O)(C[C@@H](N)[C@H]1O[C@@H]4[C@@H](N)C[C@@H](N)[C@H](O)[C@H]4O)[H])[H]</smiles> <smiles>S(O)(O)(=O)=O.O1[C@]2([C@@](O[C@H](O[C@H]3O[C@@H]([C@@H](N)[C@H](O)[C@H]3O)CO)[C@@H](NC)[C@H]2O)(C[C@@H](N)[C@H]1O[C@@H]4[C@@H](N)C[C@@H](N)[C@H](O)[C@H]4O)[H])[H]</smiles> is Apramycin sulfate. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(C(=O)NP(O)(=O)O)C[C@@H](C(=O)O)N</smiles> <smiles>C(C(=O)NP(O)(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is also related to or classified as L-glutamine derivative , organic phosphoramidate .


The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.


The molecule <smiles>[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> <smiles>[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a conjugate acid of dichromate(2-) . It is also related to or classified as chromium oxoanion , monovalent inorganic anion .


The molecule <smiles>CCCCCCCCCCCCN1C[C@H](OC[C@@H]1C)C</smiles> is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine.


The molecule <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(O)=C4OC)C)(C)C</smiles> <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(O)=C4OC)C)(C)C</smiles> is Margrapine A. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O</smiles> is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@]1(C(=C)C1)[H])C(O)=O)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@]1(C(=C)C1)[H])C(O)=O)O</smiles> is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has the role of phytotoxin . It has the role of plant metabolite . Its functional parent is (2S,4S)-hypoglycin A . It is also related to or classified as 5-L-glutamyl amino acid  . It is also related to or classified as cyclopropanes , olefinic compound .


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