1.0 2020-04-05 06:24:25 UTC 2020-04-06 23:42:09 UTC FDB098866 PC(P-18:1(9Z)/P-18:0) C44H86NO6P 756.147 755.619276491 (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC InChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1 YJTJKQOTVSAOSY-NZPQLVOLSA-N belongs to the class of organic compounds known as glycerophosphocholines. These are lipids containing a glycerol moiety carrying a phosphocholine at the 3-position. Glycerophosphocholines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Aliphatic acyclic compounds Amines Dialkyl phosphates Glycerol vinyl ethers Hydrocarbon derivatives Organic oxides Organic salts Organooxygen compounds Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Dialkyl phosphate Glycero-3-phosphocholine Glycerol vinyl ether Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt logp 6.65 ALOGPS logs -7.45 ALOGPS solubility 2.88e-05 g/l ALOGPS logp 10.32 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate ChemAxon average_mass 756.147 ChemAxon mono_mass 755.619276491 ChemAxon smiles [H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC ChemAxon formula C44H86NO6P ChemAxon inchi InChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1 ChemAxon inchikey YJTJKQOTVSAOSY-NZPQLVOLSA-N ChemAxon polar_surface_area 77.05 ChemAxon refractivity 236.06 ChemAxon polarizability 95.14 ChemAxon rotatable_bond_count 41 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1272079 Specdb::MsMs 1272080 Specdb::MsMs 1272081 Specdb::MsMs 1387075 Specdb::MsMs 1387076 Specdb::MsMs 1387077 Specdb::MsMs 2692367 Specdb::MsMs 2692368 Specdb::MsMs 2692369 Specdb::MsMs 2990081 Specdb::MsMs 2990082 Specdb::MsMs 2990083 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