1.0 2011-09-21 01:53:48 UTC 2015-07-21 06:59:41 UTC FDB029311 12-Hydroxy-12-octadecanoylcarnitine A human metabolite taken as a putative food compound of mammalian origin [HMDB] C25H49NO5 443.6603 443.361073683 3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate 3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3 QAIWREXEZLJMTC-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. Acyl carnitines Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Amines 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 Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative 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 1.49 ALOGPS logs -6.95 ALOGPS solubility 5.60e-05 g/l ALOGPS logp 1.54 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 443.6603 ChemAxon mono_mass 443.361073683 ChemAxon smiles CCCCCCC(O)CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C25H49NO5 ChemAxon inchi InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3 ChemAxon inchikey QAIWREXEZLJMTC-UHFFFAOYSA-N ChemAxon polar_surface_area 86.66 ChemAxon refractivity 147.95 ChemAxon polarizability 55.19 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 40069 Specdb::CMs 156785 Specdb::MsMs 2449309 Specdb::MsMs 2449310 Specdb::MsMs 2449311 HMDB13154 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823