1.0 2011-09-21 01:55:03 UTC 2015-07-21 06:59:43 UTC FDB029392 3-Hydroxy-5, 8-tetradecadiencarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] 3-Hydroxy-5E,8E-tetradecadiencarnitine C21H37NO5 383.5222 383.267173299 (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylammonio)butanoate CCCCCC\C=C\C=C\CC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h10-13,18-19,23H,5-9,14-17H2,1-4H3/b11-10+,13-12+/t18?,19-/m0/s1 YLCGQCCCWXNFOA-YAAUQWKMSA-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 -0.62 ALOGPS logs -5.79 ALOGPS solubility 7.02e-04 g/l ALOGPS logp -0.48 ChemAxon pka_strongest_acidic 4.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 383.5222 ChemAxon mono_mass 383.267173299 ChemAxon smiles CCCCCC\C=C\C=C\CC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O ChemAxon formula C21H37NO5 ChemAxon inchi InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h10-13,18-19,23H,5-9,14-17H2,1-4H3/b11-10+,13-12+/t18?,19-/m0/s1 ChemAxon inchikey YLCGQCCCWXNFOA-YAAUQWKMSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 131.56 ChemAxon polarizability 45.53 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324568 Specdb::MsMs 324569 Specdb::MsMs 324570 Specdb::MsMs 373006 Specdb::MsMs 373007 Specdb::MsMs 373008 Specdb::CMs 26416 Specdb::CMs 40121 HMDB13332