1.0 2020-03-03 19:14:40 UTC 2020-04-22 15:54:51 UTC BMDB0063745 BMDB63745 3-Hydroxy-9Z-octadecenoylcarnitine (3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoic acid (9Z)-3-Hydroxyoctadecenoylcarnitine 3-Hydroxy-9-octadecenoylcarnitine 3-Hydroxyoctadecenoylcarnitine 3-Hydroxy-9Z-octadecenoylcarnitine C25H47NO5 441.653 441.345423617 (3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate (3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate CCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22-,23-/m1/s1 YBCVTTMMURGSEY-MLDHBFCZSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines Amines Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary alcohols Tetraalkylammonium salts Acyl-carnitine Alcohol Aliphatic acyclic compound Amine Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Aliphatic acyclic compounds logp 0.41 ALOGPS logs -7.13 ALOGPS logp 1.33 ChemAxon pka_strongest_acidic 4.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3R)-3-{[(3R,9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 441.653 ChemAxon mono_mass 441.345423617 ChemAxon smiles CCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 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)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22-,23-/m1/s1 ChemAxon inchikey YBCVTTMMURGSEY-MLDHBFCZSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 148.91 ChemAxon polarizability 53.65 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 3026376 Specdb::MsMs 3026377 Specdb::MsMs 3026378 Specdb::CMs 170988 FDB029400 98645393 156908023