1.0 2011-09-21 01:54:09 UTC 2015-07-21 06:59:41 UTC FDB029333 9-Hexadecenoylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] Hexadecenoyl-L-carnitine C23H43NO4 397.5918 397.319208869 (4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate (4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylammonio)butanoate CCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1 ZVOMLLYYTWFWOA-XPTLAUCJSA-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 0.98 ALOGPS logs -7.66 ALOGPS solubility 9.89e-06 g/l ALOGPS logp 2 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 397.5918 ChemAxon mono_mass 397.319208869 ChemAxon smiles CCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O ChemAxon formula C23H43NO4 ChemAxon inchi InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1 ChemAxon inchikey ZVOMLLYYTWFWOA-XPTLAUCJSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 138.13 ChemAxon polarizability 48.72 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 293122 Specdb::MsMs 293123 Specdb::MsMs 293124 Specdb::MsMs 333526 Specdb::MsMs 333527 Specdb::MsMs 333528 Specdb::CMs 12294 HMDB13207