1.0 2020-03-04 17:41:28 UTC 2020-04-22 16:09:03 UTC BMDB0065994 BMDB65994 PC(DiMe(9,5)/DiMe(9,3)) PC(DiMe(9,5)/DiMe(9,3)) Phosphatidylcholine(9D5/9D3) Phosphatidylcholine(DiMe(9,5)/DiMe(9,3)) PC(9D5/9D3) C46H81NO10P 839.1098 838.559809329 (3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 InChI=1S/C46H80NO10P/c1-10-12-21-27-42-38(5)39(6)44(57-42)29-23-17-13-15-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47(7,8)9)55-46(49)31-25-20-16-14-18-22-28-43-37(4)36(3)41(56-43)26-11-2/h40H,10-35H2,1-9H3/p+1 UANIKJWRSQDMPC-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 4.40 ALOGPS logs -5.68 ALOGPS logp 8.13 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac (3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 839.1098 ChemAxon mono_mass 838.559809329 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 ChemAxon formula C46H81NO10P ChemAxon inchi InChI=1S/C46H80NO10P/c1-10-12-21-27-42-38(5)39(6)44(57-42)29-23-17-13-15-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47(7,8)9)55-46(49)31-25-20-16-14-18-22-28-43-37(4)36(3)41(56-43)26-11-2/h40H,10-35H2,1-9H3/p+1 ChemAxon inchikey UANIKJWRSQDMPC-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 244.97 ChemAxon polarizability 101.67 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 601291 Specdb::MsMs 601292 Specdb::MsMs 601293 Specdb::MsMs 2404778 Specdb::MsMs 2404779 Specdb::MsMs 2404780 Specdb::MsMs 2893499 Specdb::MsMs 2893500 Specdb::MsMs 2893501 Specdb::MsMs 2935415 Specdb::MsMs 2935416 Specdb::MsMs 2935417 Specdb::MsMs 3024054 Specdb::MsMs 3024055 Specdb::MsMs 3024056