1.0 2011-09-21 01:55:09 UTC 2015-07-21 06:59:43 UTC FDB029399 3-Hydroxy-11Z-octadecenoylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] 3-Hydroxy-11(Z)-octadecenoylcarnitine 3-Hydroxyoctadecenoylcarnitine acylcarnitine 18:1 Hydroxyoctadecenoyl-L-carnitine C25H47NO5 441.6444 441.345423619 (4S)-4-{[(11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylazaniumyl)butanoate (4S)-4-{[(11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylammonio)butanoate CCCCCC\C=C/CCCCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h10-11,22-23,27H,5-9,12-21H2,1-4H3/b11-10-/t22?,23-/m0/s1 DGNPJQDFCXFOEZ-OEPBMOORSA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Beta hydroxy acids and derivatives Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary alcohols Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Tetraalkylammonium salt Solid logp 0.73 ALOGPS logs -7.14 ALOGPS solubility 3.60e-05 g/l ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 4.06 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-{[(11Z)-3-hydroxyoctadec-11-enoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 441.6444 ChemAxon mono_mass 441.345423619 ChemAxon smiles CCCCCC\C=C/CCCCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O ChemAxon formula C25H47NO5 ChemAxon inchi InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h10-11,22-23,27H,5-9,12-21H2,1-4H3/b11-10-/t22?,23-/m0/s1 ChemAxon inchikey DGNPJQDFCXFOEZ-OEPBMOORSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 148.84 ChemAxon polarizability 53.77 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24725 Specdb::CMs 40126 Specdb::MsMs 320734 Specdb::MsMs 320735 Specdb::MsMs 320736 Specdb::MsMs 368176 Specdb::MsMs 368177 Specdb::MsMs 368178 HMDB13339