1.0 2016-09-30 23:20:21 UTC 2020-04-22 15:16:54 UTC BMDB0006210 BMDB06210 Heptadecanoyl carnitine 3-Carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-propanaminium inner salt C17 Carnitine Carnitine heptadecanoate Heptadecanoylcarnitine Carnitine heptadecanoic acid Heptadecanoate Heptadecanoate carnitine Heptadecanoic acid Heptadecanoyl acid carnitine C24H47NO4 413.6343 413.350508997 3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate heptadecanoyl carnitine 106182-29-0 CCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3 DWSFAVOTORHAAL-UHFFFAOYSA-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 Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 2.17 ALOGPS logs -7.65 ALOGPS logp 2.48 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 413.6343 ChemAxon mono_mass 413.350508997 ChemAxon smiles CCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C24H47NO4 ChemAxon inchi InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3 ChemAxon inchikey DWSFAVOTORHAAL-UHFFFAOYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 141.68 ChemAxon polarizability 52.16 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 3 ChemAxon donor_count 0 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::CMs 146134 Specdb::MsMs 2447157 Specdb::MsMs 2447158 Specdb::MsMs 2447159 FDB023836 21233951 53477803 131887 2422209 Huysmans, L.; Nizigiyimana, L.; Van den Heuvel, H.; Claeys, M. Charge-remote molecular hydrogen removal in protonated and alkali-cationized long-chain fatty acid esters upon cesium ion bombardment. International Journal of Mass Spectrometry (1999), 188(1/2), 39-52.