1.0 2011-09-21 01:53:41 UTC 2019-11-26 03:21:30 UTC FDB029306 Methylglutarylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] Methylmalonyl-L-carnitine C11H19NO6 261.2717 261.121237345 3-{[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-methyl-3-oxopropanoate 3-{[(2S)-1-carboxy-3-(trimethylammonio)propan-2-yl]oxy}-2-methyl-3-oxopropanoate CC(C(O)=O)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1 XROYFEWIXXCPAW-MQWKRIRWSA-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. Acyl carnitines Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds 1,3-dicarbonyl compounds Amines Carboxylic acid esters Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Tricarboxylic acids and derivatives 1,3-dicarbonyl compound 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 Solid logp -1.76 ALOGPS logs -3.05 ALOGPS solubility 2.83e-01 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 3-{[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-methyl-3-oxopropanoate ChemAxon average_mass 261.2717 ChemAxon mono_mass 261.121237345 ChemAxon smiles CC(C(O)=O)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C11H19NO6 ChemAxon inchi InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1 ChemAxon inchikey XROYFEWIXXCPAW-MQWKRIRWSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 83.56 ChemAxon polarizability 25.77 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 40066 HMDB13133 Milk (Cow) Type 2 specific 0.21475 0.23 0.202 uM