1.0 2016-10-03 17:29:07 UTC 2020-05-11 18:50:41 UTC BMDB0008789 BMDB08789 PC(24:1(15Z)/14:1(9Z)) Phosphatidylcholine(38:2) PC(38:2) Lecithin GPCho(38:2) GPCho(24:1/14:1) Phosphatidylcholine(24:1/14:1) PC(24:1/14:1) 1-Nervonoyl-2-myristoleoyl-sn-glycero-3-phosphocholine 1-(15Z-Tetracosanoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine PC(24:1(15Z)/14:1(9Z)) C46H88NO8P 814.1666 813.624755309 trimethyl(2-{[(2R)-3-[(15Z)-tetracos-15-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium lecithin CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,19-20,44H,6-12,14,16-18,21-43H2,1-5H3/b15-13-,20-19-/t44-/m1/s1 COGOLIYHSHRPKP-BERHWORVSA-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 6.13 ALOGPS logs -7.64 ALOGPS logp 10.06 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(15Z)-tetracos-15-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium ChemAxon average_mass 814.1666 ChemAxon mono_mass 813.624755309 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C46H88NO8P ChemAxon inchi InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,19-20,44H,6-12,14,16-18,21-43H2,1-5H3/b15-13-,20-19-/t44-/m1/s1 ChemAxon inchikey COGOLIYHSHRPKP-BERHWORVSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 245.7 ChemAxon polarizability 101 ChemAxon rotatable_bond_count 44 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 579292 Specdb::MsMs 579293 Specdb::MsMs 579294 Specdb::MsMs 2300460 Specdb::MsMs 2300461 Specdb::MsMs 2300462 Specdb::MsMs 2445004 Specdb::MsMs 2445005 Specdb::MsMs 2445006 Specdb::MsMs 2521403 Specdb::MsMs 2521404 Specdb::MsMs 2521405 Specdb::MsMs 2990918 Specdb::MsMs 2990919 Specdb::MsMs 2990920 Specdb::MsMs 3052811 Specdb::MsMs 3052812 Specdb::MsMs 3052813 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 53479489