1.0 2016-10-03 17:19:59 UTC 2020-06-04 19:22:10 UTC BMDB0008375 BMDB08375 PC(20:3(5Z,8Z,11Z)/20:2(11Z,14Z)) 1-Meadoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine Gpcho(20:3/20:2) Gpcho(20:3n9/20:2n6) Gpcho(20:3W9/20:2W6) Gpcho(40:5) Lecithin PC(20:3/20:2) PC(20:3n9/20:2n6) PC(20:3W9/20:2W6) PC(40:5) Phosphatidylcholine(20:3/20:2) Phosphatidylcholine(20:3n9/20:2n6) Phosphatidylcholine(20:3W9/20:2W6) Phosphatidylcholine(40:5) 1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine PC(20:3(5Z,8Z,11Z)/20:2(11Z,14Z)) C48H86NO8P 836.1721 835.609105245 (2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,26,28,32,34,46H,6-14,16,18-19,24-25,27,29-31,33,35-45H2,1-5H3/b17-15-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1 AJNZABHWCGUHSJ-MSCOLSPSSA-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 Diacylglycerophosphocholines Solid logp 6.29 ALOGPS logs -7.51 ALOGPS logp 9.86 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 836.1721 ChemAxon mono_mass 835.609105245 ChemAxon smiles CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C48H86NO8P ChemAxon inchi InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,26,28,32,34,46H,6-14,16,18-19,24-25,27,29-31,33,35-45H2,1-5H3/b17-15-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1 ChemAxon inchikey AJNZABHWCGUHSJ-MSCOLSPSSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 258.26 ChemAxon polarizability 101.71 ChemAxon rotatable_bond_count 43 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 593956 Specdb::MsMs 593957 Specdb::MsMs 593958 Specdb::MsMs 2325999 Specdb::MsMs 2326000 Specdb::MsMs 2326001 Specdb::MsMs 2518836 Specdb::MsMs 2518837 Specdb::MsMs 2518838 Specdb::MsMs 2567417 Specdb::MsMs 2567418 Specdb::MsMs 2567419 Specdb::MsMs 2612656 Specdb::MsMs 2612657 Specdb::MsMs 2612658 Specdb::MsMs 2839317 Specdb::MsMs 2839318 Specdb::MsMs 2839319 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 24767035 53478971 FDB025565 C00157 PHOSPHATIDYLCHOLINE