1.0 2011-09-21 01:55:06 UTC 2019-11-26 03:21:31 UTC FDB029395 3-Hydroxyhexadecadienoylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] 3-Hydroxy-9,12-hexadecadienoylcarnitine 3-Hydroxy-9(Z),12(Z)-hexadecadienoylcarnitine 3-Hydroxy-9Z,12Z-hexadecadienoylcarnitine C23H41NO5 411.5753 411.298473427 (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1 CBBAYEUCTOLHMQ-WLXWJKFFSA-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 -0.43 ALOGPS logs -6.22 ALOGPS solubility 2.79e-04 g/l ALOGPS logp 0.4 ChemAxon pka_strongest_acidic 4.06 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 411.5753 ChemAxon mono_mass 411.298473427 ChemAxon smiles CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O ChemAxon formula C23H41NO5 ChemAxon inchi InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1 ChemAxon inchikey CBBAYEUCTOLHMQ-WLXWJKFFSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 140.76 ChemAxon polarizability 49.21 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25646 Specdb::CMs 40123 Specdb::MsMs 322816 Specdb::MsMs 322817 Specdb::MsMs 322818 Specdb::MsMs 370822 Specdb::MsMs 370823 Specdb::MsMs 370824 HMDB13335 Milk (Cow) Type 2 specific 0.1805 0.33 0.025 uM