1.0 2018-08-29 17:09:28 UTC 2020-06-04 19:23:00 UTC BMDB0062656 BMDB62656 O-Succinylcarnitine O-Succinylcarnitine 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-succinylcarnitine is considered to be a fatty ester lipid molecule. O-Succinylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-[(3-Carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate Succinylcarnitine 3-[(3-Carboxypropanoyl)oxy]-4-(trimethylammonio)butanoic acid C11H19NO6 261.2717 261.121237345 3-[(3-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate 3-[(3-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16) HAEVNYBCYZZDFL-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 Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Tricarboxylic acids and derivatives Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Tricarboxylic acid or derivatives Aliphatic acyclic compounds O-acylcarnitine logp -2.06 ALOGPS logs -3.00 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-[(3-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 261.2717 ChemAxon mono_mass 261.121237345 ChemAxon smiles C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O ChemAxon formula C11H19NO6 ChemAxon inchi InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16) ChemAxon inchikey HAEVNYBCYZZDFL-UHFFFAOYSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 83.53 ChemAxon polarizability 25.88 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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 48740 Specdb::CMs 104426 Specdb::CMs 116408 Specdb::CMs 952556 Specdb::NmrOneD 229197 Specdb::NmrOneD 229198 Specdb::NmrOneD 229199 Specdb::NmrOneD 229200 Specdb::NmrOneD 229201 Specdb::NmrOneD 229202 Specdb::NmrOneD 229203 Specdb::NmrOneD 229204 Specdb::NmrOneD 229205 Specdb::NmrOneD 229206 Specdb::NmrOneD 229207 Specdb::NmrOneD 229208 Specdb::NmrOneD 229209 Specdb::NmrOneD 229210 Specdb::NmrOneD 229211 Specdb::NmrOneD 229212 Specdb::NmrOneD 229213 Specdb::NmrOneD 229214 Specdb::NmrOneD 229215 Specdb::NmrOneD 229216 Milk 0.202 +/- 0.004 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 0.213 +/- 0.003 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 0.214 +/- 0.004 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 0.23 +/- 0.01 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 28639166 73034 71464481 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)