1.0 2020-03-03 18:18:58 UTC 2020-04-22 15:54:50 UTC BMDB0063743 BMDB63743 3-Hydroxyhexadecadienoylcarnitine (3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoic acid (9Z,12Z)-3-Hydroxyhexadecadienoylcarnitine 3-Hydroxyhexadecadienoylcarnitine C23H41NO5 411.583 411.298473424 (3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate (3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate CCC\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20-,21-/m1/s1 CPHHQDCIGLXPCO-IMMUWJHFSA-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 -0.28 ALOGPS logs -6.32 ALOGPS logp 0.079 ChemAxon pka_strongest_acidic 4.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3R)-3-{[(3R,9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 411.583 ChemAxon mono_mass 411.298473424 ChemAxon smiles CCC\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C23H41NO5 ChemAxon inchi InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20-,21-/m1/s1 ChemAxon inchikey CPHHQDCIGLXPCO-IMMUWJHFSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 140.83 ChemAxon polarizability 48.45 ChemAxon rotatable_bond_count 18 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::NmrOneD 99658 Specdb::NmrOneD 99659 Specdb::NmrOneD 99660 Specdb::NmrOneD 99661 Specdb::NmrOneD 99662 Specdb::NmrOneD 99663 Specdb::NmrOneD 99664 Specdb::NmrOneD 99665 Specdb::NmrOneD 99666 Specdb::NmrOneD 99667 Specdb::NmrOneD 99668 Specdb::NmrOneD 99669 Specdb::NmrOneD 99670 Specdb::NmrOneD 99671 Specdb::NmrOneD 99672 Specdb::NmrOneD 99673 Specdb::NmrOneD 99674 Specdb::NmrOneD 99675 Specdb::NmrOneD 99676 Specdb::NmrOneD 99677 Specdb::CMs 153517 Specdb::MsMs 2426524 Specdb::MsMs 2426525 Specdb::MsMs 2426526 156908017