1.0 2019-08-07 19:39:43 UTC 2025-11-19 03:04:21 UTC FDB034605 PC(DiMe(13,5)/DiMe(11,5)) C54H97NO10P 951.3224 950.685009841 (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 InChI=1S/C54H96NO10P/c1-10-12-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-14-15-17-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55(7,8)9)63-54(57)39-33-27-23-19-18-21-25-31-37-52-47(6)45(4)50(65-52)35-29-13-11-2/h48H,10-43H2,1-9H3/p+1 WSTUVUFXDUWRHJ-UHFFFAOYSA-O This compound belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Phosphatidylcholines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Aromatic heteromonocyclic compounds Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acid esters Furanoid fatty acids Furans Heteroaromatic compounds Hydrocarbon derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Oxacyclic compounds Phosphocholines Tetraalkylammonium salts Alkyl phosphate Amine Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Furan Furanoid fatty acid Heteroaromatic compound Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt logp 5.81 ALOGPS logs -5.83 ALOGPS solubility 1.47e-03 g/l ALOGPS logp 11.69 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 951.3224 ChemAxon mono_mass 950.685009841 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1 ChemAxon formula C54H97NO10P ChemAxon inchi InChI=1S/C54H96NO10P/c1-10-12-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-14-15-17-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55(7,8)9)63-54(57)39-33-27-23-19-18-21-25-31-37-52-47(6)45(4)50(65-52)35-29-13-11-2/h48H,10-43H2,1-9H3/p+1 ChemAxon inchikey WSTUVUFXDUWRHJ-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 281.78 ChemAxon polarizability 118.9 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 635242 Specdb::MsMs 635243 Specdb::MsMs 635244 Specdb::MsMs 2404073 Specdb::MsMs 2404074 Specdb::MsMs 2404075 Specdb::MsMs 2430769 Specdb::MsMs 2430770 Specdb::MsMs 2430771 Specdb::MsMs 2466464 Specdb::MsMs 2466465 Specdb::MsMs 2466466 Specdb::MsMs 2887822 Specdb::MsMs 2887823 Specdb::MsMs 2887824 HMDB0061409 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