1.0 2016-09-30 22:51:09 UTC 2020-05-11 20:39:50 UTC BMDB0002095 BMDB02095 Malonylcarnitine 2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N,N,N-trimethyl-4-oxo-1-butanaminium inner salt 3-Carboxy-2-[(carboxyacetyl)oxy]-N,N,N-trimethyl-1-propanaminium inner salt Malonyl-L-carnitine C10H17NO6 247.2451 247.105587281 (3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate (3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylammonio)butanoate C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1 ZGNBLKBZJBJFDG-ZETCQYMHSA-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 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 Aliphatic acyclic compounds O-acyl-D-carnitine Solid logp -1.98 ALOGPS logs -2.95 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 247.2451 ChemAxon mono_mass 247.105587281 ChemAxon smiles C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O ChemAxon formula C10H17NO6 ChemAxon inchi InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1 ChemAxon inchikey ZGNBLKBZJBJFDG-ZETCQYMHSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 78.98 ChemAxon polarizability 23.61 ChemAxon rotatable_bond_count 8 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 13896 Specdb::CMs 38265 Specdb::MsMs 296647 Specdb::MsMs 296648 Specdb::MsMs 296649 Specdb::MsMs 337981 Specdb::MsMs 337982 Specdb::MsMs 337983 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022843 22833583 86047