1.0 2019-08-07 19:53:51 UTC 2020-04-06 23:39:26 UTC FDB034826 PS(MonoMe(9,5)/MonoMe(11,5)) C46H78NO12P 868.099 867.526163954 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1 InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53) LOQBLYDGCBIZDR-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 logp 3.99 ALOGPS logs -5.36 ALOGPS solubility 3.75e-03 g/l ALOGPS logp 10.26 ChemAxon pka_strongest_acidic 1.47 ChemAxon pka_strongest_basic 9.38 ChemAxon iupac 2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid ChemAxon average_mass 868.099 ChemAxon mono_mass 867.526163954 ChemAxon smiles CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1 ChemAxon formula C46H78NO12P ChemAxon inchi InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53) ChemAxon inchikey LOQBLYDGCBIZDR-UHFFFAOYSA-N ChemAxon polar_surface_area 197.96 ChemAxon refractivity 233.14 ChemAxon polarizability 102.99 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2421444 Specdb::MsMs 2421445 Specdb::MsMs 2421446 Specdb::MsMs 2475230 Specdb::MsMs 2475231 Specdb::MsMs 2475232 Specdb::MsMs 2545027 Specdb::MsMs 2545028 Specdb::MsMs 2545029 Specdb::MsMs 2895978 Specdb::MsMs 2895979 Specdb::MsMs 2895980 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