1.0 2020-03-04 17:41:09 UTC 2020-04-22 16:08:56 UTC BMDB0065976 BMDB65976 PC(DiMe(13,5)/DiMe(9,3)) PC(DiMe(13,5)/DiMe(9,3)) Phosphatidylcholine(13D5/9D3) Phosphatidylcholine(DiMe(13,5)/DiMe(9,3)) PC(13D5/9D3) C50H89NO10P 895.2161 894.622409585 (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]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)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 InChI=1S/C50H88NO10P/c1-10-12-25-31-46-42(5)43(6)48(61-46)33-26-21-17-15-13-14-16-18-23-28-34-49(52)56-38-44(39-58-62(54,55)57-37-36-51(7,8)9)59-50(53)35-29-24-20-19-22-27-32-47-41(4)40(3)45(60-47)30-11-2/h44H,10-39H2,1-9H3/p+1 HPPLDWPQUHCCIC-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 5.21 ALOGPS logs -5.76 ALOGPS logp 9.91 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-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 895.2161 ChemAxon mono_mass 894.622409585 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 ChemAxon formula C50H89NO10P ChemAxon inchi InChI=1S/C50H88NO10P/c1-10-12-25-31-46-42(5)43(6)48(61-46)33-26-21-17-15-13-14-16-18-23-28-34-49(52)56-38-44(39-58-62(54,55)57-37-36-51(7,8)9)59-50(53)35-29-24-20-19-22-27-32-47-41(4)40(3)45(60-47)30-11-2/h44H,10-39H2,1-9H3/p+1 ChemAxon inchikey HPPLDWPQUHCCIC-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 263.37 ChemAxon polarizability 110.17 ChemAxon rotatable_bond_count 40 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 635362 Specdb::MsMs 635363 Specdb::MsMs 635364 Specdb::MsMs 2527182 Specdb::MsMs 2527183 Specdb::MsMs 2527184 Specdb::MsMs 2771489 Specdb::MsMs 2771490 Specdb::MsMs 2771491 Specdb::MsMs 2775626 Specdb::MsMs 2775627 Specdb::MsMs 2775628 Specdb::MsMs 2840913 Specdb::MsMs 2840914 Specdb::MsMs 2840915