1.0 2011-09-21 01:53:42 UTC 2015-07-21 06:59:41 UTC FDB029307 Fumarycarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] C11H17NO6 259.2558 259.105587281 (3S)-3-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate (3S)-3-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-(trimethylammonio)butanoate [O-]C(=O)C[C@H](OC(=O)\C=C\C(O)=O)C[N+](C)(C)C InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/m0/s1 QMRSJQVUNCCUCI-ZJELKQJVSA-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 Amines Carbonyl compounds Carboxylic acid salts Carboxylic acids Enoate esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Tricarboxylic acids and derivatives Acyl-carnitine Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Enoate ester 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 -1.73 ALOGPS logs -3.47 ALOGPS solubility 1.05e-01 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (3S)-3-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 259.2558 ChemAxon mono_mass 259.105587281 ChemAxon smiles [O-]C(=O)C[C@H](OC(=O)\C=C\C(O)=O)C[N+](C)(C)C ChemAxon formula C11H17NO6 ChemAxon inchi InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/m0/s1 ChemAxon inchikey QMRSJQVUNCCUCI-ZJELKQJVSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 84.6 ChemAxon polarizability 24.95 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2646039 Specdb::MsMs 2646040 Specdb::MsMs 2646041 Specdb::CMs 40067 Specdb::CMs 133147 Specdb::CMs 140881 Specdb::NmrOneD 98918 Specdb::NmrOneD 98919 Specdb::NmrOneD 98920 Specdb::NmrOneD 98921 Specdb::NmrOneD 98922 Specdb::NmrOneD 98923 Specdb::NmrOneD 98924 Specdb::NmrOneD 98925 Specdb::NmrOneD 98926 Specdb::NmrOneD 98927 Specdb::NmrOneD 98928 Specdb::NmrOneD 98929 Specdb::NmrOneD 98930 Specdb::NmrOneD 98931 Specdb::NmrOneD 98932 Specdb::NmrOneD 98933 Specdb::NmrOneD 98934 Specdb::NmrOneD 98935 Specdb::NmrOneD 98936 Specdb::NmrOneD 98937 HMDB13134