1.0 2020-03-04 17:41:52 UTC 2020-04-22 16:09:11 UTC BMDB0066016 BMDB66016 PC(MonoMe(11,5)/MonoMe(13,5)) PC(MonoMe(11,5)/MonoMe(13,5)) Phosphatidylcholine(11M5/13M5) Phosphatidylcholine(MonoMe(11,5)/MonoMe(13,5)) PC(11M5/13M5) C52H93NO10P 923.2693 922.653709713 (2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C InChI=1S/C52H92NO10P/c1-8-10-26-32-46-40-44(3)49(61-46)34-28-22-18-14-12-13-15-21-25-31-37-52(55)63-48(43-60-64(56,57)59-39-38-53(5,6)7)42-58-51(54)36-30-24-20-17-16-19-23-29-35-50-45(4)41-47(62-50)33-27-11-9-2/h40-41,48H,8-39,42-43H2,1-7H3/p+1 FBCFMXYJNQSLGE-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 5.73 ALOGPS logs -5.74 ALOGPS logp 10.66 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac (2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 923.2693 ChemAxon mono_mass 922.653709713 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C ChemAxon formula C52H93NO10P ChemAxon inchi InChI=1S/C52H92NO10P/c1-8-10-26-32-46-40-44(3)49(61-46)34-28-22-18-14-12-13-15-21-25-31-37-52(55)63-48(43-60-64(56,57)59-39-38-53(5,6)7)42-58-51(54)36-30-24-20-17-16-19-23-29-35-50-45(4)41-47(62-50)33-27-11-9-2/h40-41,48H,8-39,42-43H2,1-7H3/p+1 ChemAxon inchikey FBCFMXYJNQSLGE-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 271.7 ChemAxon polarizability 114.49 ChemAxon rotatable_bond_count 44 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 641422 Specdb::MsMs 641423 Specdb::MsMs 641424 Specdb::MsMs 2388653 Specdb::MsMs 2388654 Specdb::MsMs 2388655 Specdb::MsMs 2609552 Specdb::MsMs 2609553 Specdb::MsMs 2609554 Specdb::MsMs 2637994 Specdb::MsMs 2637995 Specdb::MsMs 2637996 Specdb::MsMs 3097312 Specdb::MsMs 3097313 Specdb::MsMs 3097314