1.0 2018-08-29 17:09:27 UTC 2020-06-04 19:49:41 UTC BMDB0062655 BMDB62655 O-Propanoyl-D-carnitine O-Propanoyl-D-carnitine 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. Thus, O-propanoyl-D-carnitine is considered to be a fatty ester lipid molecule. O-Propanoyl-D-carnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C10H19NO4 217.265 217.131408096 (3S)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate O-propanoyl-D-carnitine [H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CC InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1 UFAHZIUFPNSHSL-QMMMGPOBSA-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 O-acyl-D-carnitine logp -2.27 ALOGPS logs -3.25 ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 4.19 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3S)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 217.265 ChemAxon mono_mass 217.131408096 ChemAxon smiles [H][C@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CC ChemAxon formula C10H19NO4 ChemAxon inchi InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1 ChemAxon inchikey UFAHZIUFPNSHSL-QMMMGPOBSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 77.26 ChemAxon polarizability 22.91 ChemAxon rotatable_bond_count 7 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 159074 Specdb::NmrOneD 77092 Specdb::NmrOneD 77093 Specdb::NmrOneD 77094 Specdb::NmrOneD 77095 Specdb::NmrOneD 77096 Specdb::NmrOneD 77097 Specdb::NmrOneD 77098 Specdb::NmrOneD 77099 Specdb::NmrOneD 77100 Specdb::NmrOneD 77101 Specdb::NmrOneD 77102 Specdb::NmrOneD 77103 Specdb::NmrOneD 77104 Specdb::NmrOneD 77105 Specdb::NmrOneD 77106 Specdb::NmrOneD 77107 Specdb::NmrOneD 77108 Specdb::NmrOneD 77109 Specdb::NmrOneD 77110 Specdb::NmrOneD 77111 Specdb::MsMs 2314199 Specdb::MsMs 2314200 Specdb::MsMs 2314201 Milk 4.1 +/- 0.1 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 4.4 +/- 0.1 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 4 +/- 1 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 3.93 +/- 0.02 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 12879828 53211 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)