The molecule <smiles>[Na+].COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> <smiles>[Na+].COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC</smiles> is A D-glucosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexanoyl. It is also related to or classified as D-glucosyl-N-acylsphingosine  .


The molecule <smiles>OB1OCc2cc(F)ccc12</smiles> <smiles>OB1OCc2cc(F)ccc12</smiles> is A member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has the role of antifungal agent . It has the role of protein synthesis inhibitor . It has the role of EC 6.1.1.4 (leucine--tRNA ligase) inhibitor . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzoxaborole .


The molecule <smiles>CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C</smiles> <smiles>CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C</smiles> is A polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has the role of ionophore . It is also related to or classified as monocarboxylic acid , polyether antibiotic , oxolanes , cyclic hemiketal .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. Its functional parent is dodecanoic acid . Its functional parent is L-erythro-sphingosine . It is also related to or classified as sphingolipid .


The molecule <smiles>CCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCC(C)O</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 2. It has the role of pheromone . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of animal metabolite . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as undecanol .


The molecule <smiles>N[C@@H](Cc1cccc(F)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cccc(F)c1)C(O)=O</smiles> is A phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is also related to or classified as monofluorobenzenes  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>COc1cccc(c1N)-c1cc(=O)c2ccccc2o1</smiles> <smiles>COc1cccc(c1N)-c1cc(=O)c2ccccc2o1</smiles> is A member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2'. It has the role of geroprotector . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as aromatic amine .


The molecule <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> is A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a conjugate acid of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-) . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , disaccharide derivative .


The molecule <smiles>[Cl-].[I+]1c2ccccc2-c2ccccc12</smiles> <smiles>[Cl-].[I+]1c2ccccc2-c2ccccc12</smiles> is an organic chloride salt having dibenziodolium as the counterion. It has the role of EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor . It has the role of G-protein-coupled receptor agonist . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O</smiles> is A member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of PPARalpha agonist . Its functional parent is 2-furoic acid . It is also related to or classified as aromatic ether , furoic acid .


The molecule <smiles>Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1</smiles> <smiles>Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1</smiles> is A member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>C[Si](C)(C)O[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)O[Si](C)(C)C</smiles> is an organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen. It is also related to or classified as organosiloxane .


The molecule <smiles>[I+]1c2ccccc2-c2ccccc12</smiles> <smiles>[I+]1c2ccccc2-c2ccccc12</smiles> is an organic cation that is fluorene in which the methylene group is replaced by a positively charged iodine. It is also related to or classified as organic cation .


The molecule <smiles>CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> <smiles>CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (S)-enantiomer of wiskostatin. It is also related to or classified as 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol  .


The molecule <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CCCCCCCCC(C)=O</smiles> <smiles>CCCCCCCCC(C)=O</smiles> is A methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has the role of plant metabolite . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCC(C)=O</smiles> <smiles>CCCCCCCC(C)=O</smiles> is A methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has the role of plant metabolite . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as dodecanoyl. Its functional parent is dodecanoic acid . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1</smiles> <smiles>c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1</smiles> is A member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has the role of chelator . It is also related to or classified as benzenes , phenanthrolines .


The molecule <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has the role of dye . It has the role of indicator . It is also related to or classified as organic chloride salt .


The molecule <smiles>CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> <smiles>CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (R)-enantiomer of wiskostatin. It is also related to or classified as 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol  .


The molecule <smiles>CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> <smiles>CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is also related to or classified as secondary alcohol  . It is also related to or classified as organobromine compound  . It is also related to or classified as carbazoles , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphocholine that is the monododecyl ester of phosphocholine. It has the role of detergent . It is also related to or classified as phosphocholines .


The molecule <smiles>O=Nc1c(nc2ncccn12)-c1ccccc1</smiles> <smiles>O=Nc1c(nc2ncccn12)-c1ccccc1</smiles> is A member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is also related to or classified as nitroso compound , imidazopyrimidine .


The molecule <smiles>Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> <smiles>Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C</smiles> <smiles>Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C</smiles> is A carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has the role of Wnt signalling inhibitor . Its functional parent is acetamide . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyridines , pyrazines , bipyridines .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and alpha-linolenoyl respectively. Its functional parent is alpha-linolenic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O.Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> <smiles>O.Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-diphosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>COc1cc(O)c2c(O)c3c(cc(C)oc3=O)cc2c1</smiles> <smiles>COc1cc(O)c2c(O)c3c(cc(C)oc3=O)cc2c1</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has the role of plant metabolite . Its functional parent is nor-toralactone .  It is also related to or classified as lactone  . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as naphtho-alpha-pyrone , aromatic ether , organic heterotricyclic compound .


The molecule <smiles>[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt having copper(2+) as the couterion. It is also related to or classified as inorganic nitrate salt .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has the role of human blood serum metabolite . Its functional parent is arachidonic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(CC(N)C(O)=O)C(F)(F)F</smiles> <smiles>CC(CC(N)C(O)=O)C(F)(F)F</smiles> is A leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. Its functional parent is leucine . It is also related to or classified as organofluorine compound  . It is also related to or classified as leucine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>Nc1ccc(F)cc1C(O)=O</smiles> <smiles>Nc1ccc(F)cc1C(O)=O</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has the role of antimetabolite . Its functional parent is anthranilic acid .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)OC</smiles> <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. Its functional parent is 13(S)-HPODE . Its functional parent is methyl linoleate . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. Its functional parent is 12(S)-HPETE . Its functional parent is methyl arachidonate .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1</smiles> <smiles>Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1</smiles> is A trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as hydroperoxyicosatrienoate .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1-oleoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl substituent at position 2 is specified as acetyl. It is also related to or classified as 1-oleoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O=Nc1c(nc2ccccn12)-c1ccccc1</smiles> <smiles>O=Nc1c(nc2ccccn12)-c1ccccc1</smiles> is A member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is also related to or classified as nitroso compound , imidazopyridine .


The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> <smiles>Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as organosulfonate salt .


The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of platelet aggregation inhibitor . Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as hydroperoxyicosapentaenoate .


The molecule <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> is an organic cation that is tetrazole carrying three phenyl substituents at positions 2, 3 and 5. It is also related to or classified as organic cation .


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-icosa-8,11,14-trienoate . It is also related to or classified as 12-HPE(8,10,14)TrE(1-)  .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. Its functional parent is 12(R)-HPETE . Its functional parent is methyl arachidonate .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as tetradecyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. Its functional parent is acetic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as dodecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as 14-HPDHE(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid . It is also related to or classified as dihexadecanoylglycerol  . It is also related to or classified as 1,2-diglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as tetradecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is gamma-linolenate . It is also related to or classified as 10-HPO(6,8,12)TrE(1-)  .


The molecule <smiles>CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as decyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as dodecyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CN(C)CCCl</smiles> <smiles>CN(C)CCCl</smiles> is A tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as decyl. It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>Cl.CN(C)CCCl</smiles> <smiles>Cl.CN(C)CCCl</smiles> is A hydrochloride obtained by combining 2-dimethylaminoethyl chloride with one molar equivalent of hydrochloric acid. It is also related to or classified as hydrochloride , organoammonium salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid . It is also related to or classified as phosphatidic acid  .


The molecule <smiles>C[NH+](C)CCCl</smiles> <smiles>C[NH+](C)CCCl</smiles> is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is a conjugate acid of 2-dimethylaminoethyl chloride . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(=O)OC)OO</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(=O)OC)OO</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is also related to or classified as 8-HPETE methyl ester  .


The molecule <smiles>OS(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4''. It has the role of iron chelator . It is also related to or classified as arenesulfonic acid , phenanthrolines .


The molecule <smiles>[Cl-].CC[N+](CC)(CC)CC</smiles> <smiles>[Cl-].CC[N+](CC)(CC)CC</smiles> is A quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has the role of potassium channel blocker . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 6:0  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2</smiles> is oxandrolone. It has the role of anabolic agent . It has the role of androgen . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as anabolic androgenic steroid , oxa-steroid .


The molecule <smiles>[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]</smiles> <smiles>[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]</smiles> is A deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium. It has the role of NMR solvent . It has the role of polar aprotic solvent . It is also related to or classified as propanones , deuterated compound .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCNCCCCN</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCNCCCCN</smiles> is A member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. 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 bleomycin .


The molecule <smiles>OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> <smiles>OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> is A monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is  non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , 1,3-oxazoles .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has the role of mammalian metabolite . Its functional parent is arachidonate . It is also related to or classified as 2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  . It is also related to or classified as decanoate ester  .


The molecule <smiles>CO\C=C(/C(/C)=C\C=C\c1ccccc1)\C(=O)OC</smiles> <smiles>CO\C=C(/C(/C)=C\C=C\c1ccccc1)\C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enoate ester  .


The molecule <smiles>C[C@@H]1CCC[NH2+]1</smiles> <smiles>C[C@@H]1CCC[NH2+]1</smiles> is an organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3. It is a conjugate acid of (R)-2-methylpyrrolidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> <smiles>OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> is A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has the role of anxiolytic drug . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. Its functional parent is octanoate . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has the role of iron chelator . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). Its functional parent is hexanoate . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CC1=[NH+]CCC1</smiles> <smiles>CC1=[NH+]CCC1</smiles> is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 2-methyl-1-pyrroline . It is also related to or classified as iminium ion .


The molecule <smiles>Nc1cc(C=O)ccc1O</smiles> <smiles>Nc1cc(C=O)ccc1O</smiles> is A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has the role of bacterial metabolite . It is also related to or classified as hydroxybenzaldehyde  . It is also related to or classified as substituted aniline .


The molecule <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O</smiles> <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O</smiles> is A cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has the role of human metabolite . It is also related to or classified as cholesteryl ester  . It is also related to or classified as acetate ester  .


The molecule <smiles>OB1OCc2ccccc12</smiles> <smiles>OB1OCc2ccccc12</smiles> is A member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group. It is also related to or classified as benzoxaborole .


The molecule <smiles>Cc1nc2nc(N)nc(O)c2nc1C</smiles> <smiles>Cc1nc2nc(N)nc(O)c2nc1C</smiles> is A 2-amino-4-hydroxypteridine carrying two additional methyl substituents at positions 6 and 7. It is also related to or classified as 2-amino-4-hydroxypteridine  .


The molecule <smiles>ONc1ncnc2[nH]cnc12</smiles> <smiles>ONc1ncnc2[nH]cnc12</smiles> is A member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has the role of mutagen . It has the role of teratogenic agent . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as hydroxylamines , nucleobase analogue .


The molecule <smiles>Cl.[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> <smiles>Cl.[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has the role of antimetabolite . It has the role of vitamin B1 antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O</smiles> <smiles>Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](C2)OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> <smiles>C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](C2)OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1</smiles> is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. Its functional parent is 4-nitrophenol . Its functional parent is tropinium . It is also related to or classified as aryl phosphonate .


The molecule <smiles>[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> <smiles>[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A organic chloride salt having oxythiamine as the counterion. It has the role of antimetabolite . It has the role of vitamin B1 antagonist . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCC(=O)Oc1ccccc1C(O)=O</smiles> <smiles>CCCCC(=O)Oc1ccccc1C(O)=O</smiles> is A valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has the role of cyclooxygenase 1 inhibitor . Its functional parent is salicylic acid .   It is also related to or classified as valerate ester  . It is also related to or classified as benzoic acids , salicylates .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCC</smiles> is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is also related to or classified as N-acylsphingosine 1-phosphoethanolamine zwitterion  .


The molecule <smiles>Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> <smiles>Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O</smiles> is A 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has the role of antimetabolite . It has the role of vitamin B1 antagonist . It is also related to or classified as 1,3-thiazolium cation .


The molecule <smiles>CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C</smiles> <smiles>CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has the role of plant metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>NC(=O)N1c2ccccc2CC(=O)c2ccccc12</smiles> <smiles>NC(=O)N1c2ccccc2CC(=O)c2ccccc12</smiles> is A dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has the role of anticonvulsant . It has the role of drug allergen .  It is also related to or classified as dibenzoazepine  . It is also related to or classified as cyclic ketone .


The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12</smiles> <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has the role of plant metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12</smiles> <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has the role of plant metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>Cc1cccc2c(cc(O)cc12)C([O-])=O</smiles> <smiles>Cc1cccc2c(cc(O)cc12)C([O-])=O</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>Cc1cccc2c(cccc12)C([O-])=O</smiles> <smiles>Cc1cccc2c(cccc12)C([O-])=O</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as phosphatidylethanolamine 38:6 zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-)  .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has the role of antiinfective agent . It is also related to or classified as organic nitrate salt , imidazole antifungal drug , conazole antifungal drug .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 40:6 zwitterion  .


The molecule <smiles>[NH3+][C@@H](CCCNO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCNO)C([O-])=O</smiles> is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 38:6(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 40:6(1-)  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has the role of antioxidant . It has the role of bone density conservation agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of human metabolite . It is also related to or classified as menaquinone  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> <smiles>C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> is A retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It is also related to or classified as retinal  .


The molecule <smiles>COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1</smiles> <smiles>COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of carbohydrate allergen . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12</smiles> <smiles>CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12</smiles> is A tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has the role of plant metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as phosphatidylserine 38:4(1-)  .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite . Its functional parent is tetracenomycin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as phenols  . It is also related to or classified as enol ether  .   It is also related to or classified as enone  . It is also related to or classified as tetracenomycin , tetracenequinones , monosaccharide derivative .


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite . Its functional parent is tetracenomycin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as phenols  . It is also related to or classified as enol ether  .   It is also related to or classified as enone  . It is also related to or classified as tetracenomycin , tetracenequinones , monosaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C=1C([C@]2(C(C=3C(=C4C(=C(C(=CC4=CC3C([C@]2([C@@H](C1OC)O)O)=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C(=O)OC)C)O)=O)O)=O</smiles> <smiles>C=1C([C@]2(C(C=3C(=C4C(=C(C(=CC4=CC3C([C@]2([C@@H](C1OC)O)O)=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C(=O)OC)C)O)=O)O)=O</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has the role of bacterial metabolite . Its functional parent is tetracenomycin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as phenols  .  It is also related to or classified as enol ether  .  It is also related to or classified as enone  . It is also related to or classified as cyclic ketone , tetracenomycin , monosaccharide derivative .


The molecule <smiles>Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12</smiles> <smiles>Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12</smiles> is A member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has the role of human metabolite . Its functional parent is menaquinone-4 . It is also related to or classified as primary alcohol  . It is also related to or classified as prenylnaphthoquinone .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C</smiles> is an  oxysterol that is  cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C27-steroid , 17alpha-hydroxy steroid , 20-hydroxy steroid , oxysterol .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is A hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is also related to or classified as hexaric acid anion .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC</smiles> is A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has the role of bacterial metabolite . Its functional parent is tetracenomycin C . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as phenols  . It is also related to or classified as enol ether  .  It is also related to or classified as enone  . It is also related to or classified as tetracenequinones , monosaccharide derivative .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2</smiles> <smiles>C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2</smiles> is A diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is also related to or classified as diterpenoid  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is also related to or classified as [8)-alpha-Neu5Ac-(2->]n , amino octasaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is also related to or classified as amino pentasaccharide , [8)-alpha-Neu5Ac-(2->]n .


The molecule <smiles>CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12</smiles> <smiles>CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,10-9-dimethylallyldihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COc1cc(OC)c(\C=C\C)cc1OC</smiles> <smiles>COc1cc(OC)c(\C=C\C)cc1OC</smiles> is the trans-isomer of  asarone. It has the role of anticonvulsant . It has the role of GABA modulator . It is also related to or classified as asarone  .


The molecule <smiles>CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is also related to or classified as primary alcohol  . It is also related to or classified as phylloquinones .


The molecule <smiles>[O-]C(=O)c1cccc2Nc3ccccc3Nc12</smiles> <smiles>[O-]C(=O)c1cccc2Nc3ccccc3Nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1</smiles> <smiles>CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4</smiles> <smiles>[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4</smiles> is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is also related to or classified as organic sodium salt , iron chelate .


The molecule <smiles>CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C</smiles> <smiles>CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C</smiles> is A 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has the role of expectorant . It is also related to or classified as 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one  .


The molecule <smiles>CCOC(=O)C(C)O</smiles> <smiles>CCOC(=O)C(C)O</smiles> is the ethyl ester obtained of 2-hydroxypropanoic acid. It has the role of metabolite . Its functional parent is 2-hydroxypropanoic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as lactate ester  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CCOC(=O)[C@@H](C)O</smiles> <smiles>CCOC(=O)[C@@H](C)O</smiles> is the (2R)-enantiomer of ethyl lactate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is (R)-lactic acid . It is also related to or classified as ethyl 2-hydroxypropanoate  .


The molecule <smiles>O=C1CCCCCCC\C=C/CCCCCCC1</smiles> <smiles>O=C1CCCCCCC\C=C/CCCCCCC1</smiles> is A macrocycle that is cycloheptadecanone with an unsaturation at position 9 (the 9Z-stereoisomer). It has been found in African Civets. It has the role of pheromone . It has the role of fragrance . It has the role of animal metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as cyclic ketone .


The molecule <smiles>CC1=CC(=O)C2CC1C2(C)C</smiles> <smiles>CC1=CC(=O)C2CC1C2(C)C</smiles> is A carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4.   It is also related to or classified as enone  . It is also related to or classified as carbobicyclic compound , cyclic ketone .


The molecule <smiles>C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12</smiles> <smiles>C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12</smiles> is A sesterterpenoid that is (7Z)-ophiobola-7,19-diene carrying a hydroxy substituent at position 3. It has the role of fungal metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesterterpenoid , carbotricyclic compound .


The molecule <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> is A triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has the role of hypoglycemic agent . It has the role of mammalian metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12</smiles> <smiles>CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12</smiles> is A member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has the role of geroprotector . It has the role of beta-adrenergic antagonist . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as aromatic amine , pyrazolopyrimidine , monochlorobenzenes .


The molecule <smiles>[O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> <smiles>[O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> is A flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antiprotozoal drug . It has the role of plant metabolite . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCOC(=O)[C@H](C)O</smiles> <smiles>CCOC(=O)[C@H](C)O</smiles> is the (2S)-enantiomer of ethyl lactate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ethyl 2-hydroxypropanoate  .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1</smiles> is A flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. Its functional parent is 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC(C)=CCCC(C)(OC(C)=O)C=C</smiles> <smiles>CC(C)=CCCC(C)(OC(C)=O)C=C</smiles> is A monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. Its functional parent is linalool .  It is also related to or classified as acetate ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>OCC(C(O)=O)c1cccc(O)c1</smiles> <smiles>OCC(C(O)=O)c1cccc(O)c1</smiles> is A hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has the role of human xenobiotic metabolite . Its functional parent is propionic acid . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>COc1cccc(C=O)c1O</smiles> <smiles>COc1cccc(C=O)c1O</smiles> is A member of the class of benzaldehydes that is  salicylaldehyde substituted by a methoxy group at position 3. It has the role of antimutagen . It has the role of plant metabolite . Its functional parent is salicylaldehyde . It is also related to or classified as guaiacols  . It is also related to or classified as benzaldehydes .


The molecule <smiles>COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1</smiles> <smiles>COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor .    It is also related to or classified as polyether  . It is also related to or classified as aromatic ether , quinazolines , morpholines , secondary amino compound , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-octadecenyl) and arachidonoyl respectively. It is also related to or classified as 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC</smiles> <smiles>COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a  potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor .   It is also related to or classified as polyether  . It is also related to or classified as aromatic ether , quinazolines , secondary amino compound .


The molecule <smiles>CN=C=S</smiles> <smiles>CN=C=S</smiles> is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has the role of nematicide . It has the role of fumigant . It has the role of lachrymator . It is also related to or classified as isothiocyanate  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> is the open chain form of D-manno-heptulose. It is also related to or classified as D-manno-heptulose .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[H][C@@]1(C)CC[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> <smiles>[H][C@@]1(C)CC[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> is A diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, one hydroxy and three methyl substituents. Intermediate in the biosynthetic pathway to the diterpenoid cyclooctatin. Its functional parent is cyclooctatin . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as butyrate ester  .


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)Nc1ccccc1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)Nc1ccccc1)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O</smiles> <smiles>CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O</smiles> is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite . It is also related to or classified as organic anion .


The molecule <smiles>[H][C@]1(CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> <smiles>[H][C@]1(CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> is A heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has the role of animal metabolite . It is also related to or classified as heterodetic cyclic peptide , peptide hormone .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2</smiles> <smiles>OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2</smiles> is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has the role of non-narcotic analgesic . It has the role of antiviral drug . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of NMDA receptor antagonist . It is also related to or classified as alkylammonium sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)c2c1</smiles> <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)c2c1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> <smiles>C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of (R)-benproperine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. Its functional parent is hexadecan-1-ol . Its functional parent is acetate . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-alpha-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of (S)-benproperine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1[nH]c(=O)[nH]c(=O)c1\N=C\C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1[nH]c(=O)[nH]c(=O)c1\N=C\C=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has the role of antigen . It is also related to or classified as aminouracil .


The molecule <smiles>CCOC(=O)[C@@H](O)c1ccccc1</smiles> <smiles>CCOC(=O)[C@@H](O)c1ccccc1</smiles> is the  (2S)-enantiomer of ethyl hydroxy(phenyl)acetate. It is also related to or classified as ethyl hydroxy(phenyl)acetate  .


The molecule <smiles>CC(=O)\C=C\c1ccccc1</smiles> <smiles>CC(=O)\C=C\c1ccccc1</smiles> is the trans-isomer of  benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has the role of flavouring agent . It has the role of fragrance . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as benzylideneacetone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has the role of plant metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as henicosanol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of Centaurea austro-anatolica. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as very long-chain primary fatty alcohol  . It is also related to or classified as tricosanol .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl group at C-1 is specified as hexadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CCOC(=O)[C@H](O)c1ccccc1</smiles> <smiles>CCOC(=O)[C@H](O)c1ccccc1</smiles> is the (2R)-enantiomer of ethyl hydroxy(phenyl)acetate. It is also related to or classified as ethyl hydroxy(phenyl)acetate  .


The molecule <smiles>COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1</smiles> <smiles>COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1</smiles> is A member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as aromatic amine , aromatic ether , N-alkylpiperazine , N-acylpiperidine , secondary amino compound , pyrimidobenzodiazepine , tertiary amino compound .


The molecule <smiles>CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> <smiles>CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively.  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as quinolines , C-nitro compound , secondary amino compound .


The molecule <smiles>CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> <smiles>CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has R configuration. It is also related to or classified as {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol  .


The molecule <smiles>CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> <smiles>CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has S configuration. It is also related to or classified as {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has the role of plant metabolite . It is also related to or classified as very long-chain primary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has the role of antioxidant . It has the role of bone density conservation agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor . It has the role of phytoestrogen . It is also related to or classified as flavonols  . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>CC(=O)\C=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> <smiles>CC(=O)\C=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has the role of antigen . It is also related to or classified as aminouracil .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>C[C@@H](O)CCCCCCCCCC([O-])=O</smiles> <smiles>C[C@@H](O)CCCCCCCCCC([O-])=O</smiles> is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is also related to or classified as 11-hydroxylaurate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1</smiles> <smiles>COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1</smiles> is A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as sulfonamide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , aminopyrimidine , morpholines , secondary amino compound .


The molecule <smiles>N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C</smiles> <smiles>N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C</smiles> is A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor .   It is also related to or classified as sulfone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as piperidines , aromatic ether , aminopyrimidine , secondary amino compound .


The molecule <smiles>CCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is A monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of fungal metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCC(O)=O</smiles> is A heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is also related to or classified as heptadecenoic acid , straight-chain fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has the role of animal metabolite . It is also related to or classified as alkene  .


The molecule <smiles>Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1</smiles> <smiles>Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1</smiles> is A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It is also related to or classified as imidazoles , benzodioxoles , pyrimidone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It is also related to or classified as alkene  .