1.0 2020-03-04 17:41:13 UTC 2020-04-22 16:08:57 UTC BMDB0065980 BMDB65980 PC(DiMe(13,5)/MonoMe(13,5)) PC(DiMe(13,5)/MonoMe(13,5)) Phosphatidylcholine(13D5/13M5) Phosphatidylcholine(DiMe(13,5)/MonoMe(13,5)) PC(13D5/13M5) C55H99NO10P 965.349 964.700659905 (3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C InChI=1S/C55H98NO10P/c1-9-11-29-35-49-43-46(3)51(64-49)36-31-25-21-17-13-16-20-24-28-34-40-55(58)65-50(45-63-67(59,60)62-42-41-56(6,7)8)44-61-54(57)39-33-27-23-19-15-14-18-22-26-32-38-53-48(5)47(4)52(66-53)37-30-12-10-2/h43,50H,9-42,44-45H2,1-8H3/p+1 GFCULPXTDLYGCN-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 6.04 ALOGPS logs -5.80 ALOGPS logp 12.06 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-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 965.349 ChemAxon mono_mass 964.700659905 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C ChemAxon formula C55H99NO10P ChemAxon inchi InChI=1S/C55H98NO10P/c1-9-11-29-35-49-43-46(3)51(64-49)36-31-25-21-17-13-16-20-24-28-34-40-55(58)65-50(45-63-67(59,60)62-42-41-56(6,7)8)44-61-54(57)39-33-27-23-19-15-14-18-22-26-32-38-53-48(5)47(4)52(66-53)37-30-12-10-2/h43,50H,9-42,44-45H2,1-8H3/p+1 ChemAxon inchikey GFCULPXTDLYGCN-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 285.94 ChemAxon polarizability 120.82 ChemAxon rotatable_bond_count 46 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 651526 Specdb::MsMs 651527 Specdb::MsMs 651528 Specdb::MsMs 2386235 Specdb::MsMs 2386236 Specdb::MsMs 2386237 Specdb::MsMs 2431096 Specdb::MsMs 2431097 Specdb::MsMs 2431098 Specdb::MsMs 2458729 Specdb::MsMs 2458730 Specdb::MsMs 2458731 Specdb::MsMs 2859050 Specdb::MsMs 2859051 Specdb::MsMs 2859052