1.0 2011-09-21 01:55:02 UTC 2015-07-21 06:59:43 UTC FDB029391 (3E,5E)-Tetradecadienoylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] (3E,5E)-Tetradecadiencarnitine (3E,5E)-Tetradecadienoylcarnitine (e,e)-3, 5-Tetradecadiencarnitine (E,E)-3,5-Tetradecadiencarnitine C21H37NO4 367.5228 367.272258677 (4S)-4-[(3E,5E)-tetradeca-3,5-dienoyloxy]-4-(trimethylazaniumyl)butanoate (4S)-4-[(3E,5E)-tetradeca-3,5-dienoyloxy]-4-(trimethylammonio)butanoate CCCCCCCC\C=C\C=C\CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/b13-12+,15-14+/t19-/m0/s1 HXOGMKPCIDSSKJ-NKBLVAAJSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Fatty acid ester Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Solid logp 0.25 ALOGPS logs -7.21 ALOGPS solubility 2.62e-05 g/l ALOGPS logp 0.75 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (4S)-4-[(3E,5E)-tetradeca-3,5-dienoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 367.5228 ChemAxon mono_mass 367.272258677 ChemAxon smiles CCCCCCCC\C=C\C=C\CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O ChemAxon formula C21H37NO4 ChemAxon inchi InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/b13-12+,15-14+/t19-/m0/s1 ChemAxon inchikey HXOGMKPCIDSSKJ-NKBLVAAJSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 130.04 ChemAxon polarizability 44.63 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23930 Specdb::MsMs 319045 Specdb::MsMs 319046 Specdb::MsMs 319047 Specdb::MsMs 366025 Specdb::MsMs 366026 Specdb::MsMs 366027 HMDB13331