1.0 2020-03-04 17:41:12 UTC 2020-04-22 16:08:57 UTC BMDB0065979 BMDB65979 PC(DiMe(13,5)/MonoMe(11,5)) PC(DiMe(13,5)/MonoMe(11,5)) Phosphatidylcholine(13D5/11M5) Phosphatidylcholine(DiMe(13,5)/MonoMe(11,5)) PC(13D5/11M5) C53H95NO10P 937.2959 936.669359777 (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C InChI=1S/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1 PRLWJNJVYWNAPH-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 5.77 ALOGPS logs -5.78 ALOGPS logp 11.17 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-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 937.2959 ChemAxon mono_mass 936.669359777 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C ChemAxon formula C53H95NO10P ChemAxon inchi InChI=1S/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1 ChemAxon inchikey PRLWJNJVYWNAPH-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 276.74 ChemAxon polarizability 116.58 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 583366 Specdb::MsMs 583367 Specdb::MsMs 583368 Specdb::MsMs 2662753 Specdb::MsMs 2662754 Specdb::MsMs 2662755 Specdb::MsMs 2735090 Specdb::MsMs 2735091 Specdb::MsMs 2735092 Specdb::MsMs 2737477 Specdb::MsMs 2737478 Specdb::MsMs 2737479 Specdb::MsMs 3067937 Specdb::MsMs 3067938 Specdb::MsMs 3067939