1.0 2016-10-03 17:29:35 UTC 2020-05-11 18:51:00 UTC BMDB0008812 BMDB08812 PC(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z)) GPCho(46:6) PC(24:1/22:5) PC(46:6) GPCho(24:1/22:5) Phosphatidylcholine(24:1/22:5) Lecithin Phosphatidylcholine(46:6) 1-(15Z-Tetracosanoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 1-Nervonoyl-2-osbondoyl-sn-glycero-3-phosphocholine PC(24:1(15Z)/22:5(4Z,7Z,10Z,13Z,16Z)) C54H96NO8P 918.3157 917.687355565 (2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,28,31,35,37,41,43,52H,6-14,16,18-19,24-27,29-30,32-34,36,38-40,42,44-51H2,1-5H3/b17-15-,22-20-,23-21-,31-28-,37-35-,43-41-/t52-/m1/s1 FGIIFBRYECPDEE-VFYACGNRSA-N 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 Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 7.07 ALOGPS logs -7.52 ALOGPS logp 12.17 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 918.3157 ChemAxon mono_mass 917.687355565 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C54H96NO8P ChemAxon inchi InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,28,31,35,37,41,43,52H,6-14,16,18-19,24-27,29-30,32-34,36,38-40,42,44-51H2,1-5H3/b17-15-,22-20-,23-21-,31-28-,37-35-,43-41-/t52-/m1/s1 ChemAxon inchikey FGIIFBRYECPDEE-VFYACGNRSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 286.98 ChemAxon polarizability 112.64 ChemAxon rotatable_bond_count 48 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 582814 Specdb::MsMs 582815 Specdb::MsMs 582816 Specdb::MsMs 2265990 Specdb::MsMs 2265991 Specdb::MsMs 2265992 Specdb::MsMs 2312336 Specdb::MsMs 2312337 Specdb::MsMs 2312338 Specdb::MsMs 2334112 Specdb::MsMs 2334113 Specdb::MsMs 2334114 Specdb::MsMs 2652845 Specdb::MsMs 2652846 Specdb::MsMs 2652847 Specdb::MsMs 3010956 Specdb::MsMs 3010957 Specdb::MsMs 3010958 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53479535