1.0 2020-03-04 17:42:02 UTC 2020-04-22 16:09:15 UTC BMDB0066026 BMDB66026 PC(MonoMe(13,5)/MonoMe(9,5)) PC(MonoMe(13,5)/MonoMe(9,5)) Phosphatidylcholine(13M5/9M5) Phosphatidylcholine(MonoMe(13,5)/MonoMe(9,5)) PC(13M5/9M5) C50H89NO10P 895.2161 894.622409585 (2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-42(3)47(59-44)32-26-20-16-14-12-13-15-17-22-28-34-49(52)56-40-46(41-58-62(54,55)57-37-36-51(5,6)7)61-50(53)35-29-23-19-18-21-27-33-48-43(4)39-45(60-48)31-25-11-9-2/h38-39,46H,8-37,40-41H2,1-7H3/p+1 XPLGJAKMYHFPIN-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 5.42 ALOGPS logs -5.71 ALOGPS logp 9.77 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac (2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 895.2161 ChemAxon mono_mass 894.622409585 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C ChemAxon formula C50H89NO10P ChemAxon inchi InChI=1S/C50H88NO10P/c1-8-10-24-30-44-38-42(3)47(59-44)32-26-20-16-14-12-13-15-17-22-28-34-49(52)56-40-46(41-58-62(54,55)57-37-36-51(5,6)7)61-50(53)35-29-23-19-18-21-27-33-48-43(4)39-45(60-48)31-25-11-9-2/h38-39,46H,8-37,40-41H2,1-7H3/p+1 ChemAxon inchikey XPLGJAKMYHFPIN-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 262.49 ChemAxon polarizability 110.39 ChemAxon rotatable_bond_count 42 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 585634 Specdb::MsMs 585635 Specdb::MsMs 585636 Specdb::MsMs 2520098 Specdb::MsMs 2520099 Specdb::MsMs 2520100 Specdb::MsMs 2568271 Specdb::MsMs 2568272 Specdb::MsMs 2568273 Specdb::MsMs 2778631 Specdb::MsMs 2778632 Specdb::MsMs 2778633 Specdb::MsMs 2833926 Specdb::MsMs 2833927 Specdb::MsMs 2833928