1.0 2020-03-04 17:41:00 UTC 2020-04-22 16:08:53 UTC BMDB0065967 BMDB65967 PC(DiMe(11,5)/DiMe(9,3)) PC(DiMe(11,5)/DiMe(9,3)) Phosphatidylcholine(11D5/9D3) Phosphatidylcholine(DiMe(11,5)/DiMe(9,3)) PC(11D5/9D3) C48H85NO10P 867.163 866.591109457 (3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid 3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 InChI=1S/C48H84NO10P/c1-10-12-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-14-16-21-26-32-47(50)54-36-42(37-56-60(52,53)55-35-34-49(7,8)9)57-48(51)33-27-22-18-17-20-25-30-45-39(4)38(3)43(58-45)28-11-2/h42H,10-37H2,1-9H3/p+1 SCNOXBFQVSFVEG-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 4.83 ALOGPS logs -5.72 ALOGPS logp 9.02 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac (3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid ChemAxon average_mass 867.163 ChemAxon mono_mass 866.591109457 ChemAxon smiles CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1 ChemAxon formula C48H85NO10P ChemAxon inchi InChI=1S/C48H84NO10P/c1-10-12-23-29-44-40(5)41(6)46(59-44)31-24-19-15-13-14-16-21-26-32-47(50)54-36-42(37-56-60(52,53)55-35-34-49(7,8)9)57-48(51)33-27-22-18-17-20-25-30-45-39(4)38(3)43(58-45)28-11-2/h42H,10-37H2,1-9H3/p+1 ChemAxon inchikey SCNOXBFQVSFVEG-UHFFFAOYSA-O ChemAxon polar_surface_area 134.64 ChemAxon refractivity 254.17 ChemAxon polarizability 105.9 ChemAxon rotatable_bond_count 38 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 601189 Specdb::MsMs 601190 Specdb::MsMs 601191 Specdb::MsMs 2346584 Specdb::MsMs 2346585 Specdb::MsMs 2346586 Specdb::MsMs 2984357 Specdb::MsMs 2984358 Specdb::MsMs 2984359 Specdb::MsMs 3053411 Specdb::MsMs 3053412 Specdb::MsMs 3053413 Specdb::MsMs 3059449 Specdb::MsMs 3059450 Specdb::MsMs 3059451