1.0 2020-03-04 17:41:38 UTC 2020-04-22 16:09:06 UTC BMDB0066003 BMDB66003 PC(MonoMe(11,3)/DiMe(9,3)) PC(MonoMe(11,3)/DiMe(9,3)) Phosphatidylcholine(11M3/9D3) Phosphatidylcholine(MonoMe(11,3)/DiMe(9,3)) PC(11M3/9D3) C45H79NO10P 825.0832 824.544159265 (2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C InChI=1S/C45H78NO10P/c1-9-25-39-33-36(3)41(54-39)27-21-17-13-11-12-14-19-23-29-44(47)51-34-40(35-53-57(49,50)52-32-31-46(6,7)8)55-45(48)30-24-20-16-15-18-22-28-43-38(5)37(4)42(56-43)26-10-2/h33,40H,9-32,34-35H2,1-8H3/p+1 GBCRPOWISPIBEW-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. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 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 Aromatic heteromonocyclic compounds logp 4.35 ALOGPS logs -5.64 ALOGPS logp 7.62 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac (2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 825.0832 ChemAxon mono_mass 824.544159265 ChemAxon smiles [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C ChemAxon formula C45H79NO10P ChemAxon inchi InChI=1S/C45H78NO10P/c1-9-25-39-33-36(3)41(54-39)27-21-17-13-11-12-14-19-23-29-44(47)51-34-40(35-53-57(49,50)52-32-31-46(6,7)8)55-45(48)30-24-20-16-15-18-22-28-43-38(5)37(4)42(56-43)26-10-2/h33,40H,9-32,34-35H2,1-8H3/p+1 ChemAxon inchikey GBCRPOWISPIBEW-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 239.93 ChemAxon polarizability 99.63 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 582133 Specdb::MsMs 582134 Specdb::MsMs 582135 Specdb::MsMs 2512323 Specdb::MsMs 2512324 Specdb::MsMs 2512325 Specdb::MsMs 2573794 Specdb::MsMs 2573795 Specdb::MsMs 2573796 Specdb::MsMs 2832216 Specdb::MsMs 2832217 Specdb::MsMs 2832218 Specdb::MsMs 2992541 Specdb::MsMs 2992542 Specdb::MsMs 2992543