1.0 2011-09-21 01:53:36 UTC 2015-07-21 06:59:41 UTC FDB029304 Hydroxyhexanoycarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] C13H25NO5 275.3413 275.173272915 (3S)-3-[(3-hydroxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate (3S)-3-[(3-hydroxyhexanoyl)oxy]-4-(trimethylammonio)butanoate CCCC(O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m0/s1 VYEONLJQPYRKAN-DTIOYNMSSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary alcohols Tetraalkylammonium salts Acyl-carnitine Alcohol Aliphatic acyclic compound Amine Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Solid logp -2.01 ALOGPS logs -3.39 ALOGPS solubility 1.35e-01 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 4.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3S)-3-[(3-hydroxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 275.3413 ChemAxon mono_mass 275.173272915 ChemAxon smiles CCCC(O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C13H25NO5 ChemAxon inchi InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m0/s1 ChemAxon inchikey VYEONLJQPYRKAN-DTIOYNMSSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 92.58 ChemAxon polarizability 29.68 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17644 Specdb::CMs 40064 Specdb::MsMs 305044 Specdb::MsMs 305045 Specdb::MsMs 305046 Specdb::MsMs 348382 Specdb::MsMs 348383 Specdb::MsMs 348384 HMDB13131