1.0 2016-10-03 17:23:01 UTC 2020-05-11 18:46:43 UTC BMDB0008502 BMDB08502 PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) PC(20:5/18:3) Phosphatidylcholine(20:5/18:3) PC(38:8) 1-Eicosapentaenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine Lecithin Phosphatidylcholine(38:8) GPCho(20:5/18:3) 1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phosphocholine GPCho(38:8) PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) C46H76NO8P 802.0713 801.530854925 (2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C46H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,30,32,44H,6-7,12-13,18-19,23,27-29,31,33-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1 VYIXUVZBGLOKLY-BZKFZLIYSA-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 5.29 ALOGPS logs -7.37 ALOGPS logp 7.89 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 802.0713 ChemAxon mono_mass 801.530854925 ChemAxon smiles CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C46H76NO8P ChemAxon inchi InChI=1S/C46H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,30,32,44H,6-7,12-13,18-19,23,27-29,31,33-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1 ChemAxon inchikey VYIXUVZBGLOKLY-BZKFZLIYSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 252.4 ChemAxon polarizability 92.62 ChemAxon rotatable_bond_count 38 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 668734 Specdb::MsMs 668735 Specdb::MsMs 668736 Specdb::MsMs 2613628 Specdb::MsMs 2613629 Specdb::MsMs 2613630 Specdb::MsMs 2714176 Specdb::MsMs 2714177 Specdb::MsMs 2714178 Specdb::MsMs 2816176 Specdb::MsMs 2816177 Specdb::MsMs 2816178 Specdb::MsMs 2892599 Specdb::MsMs 2892600 Specdb::MsMs 2892601 Specdb::MsMs 3089068 Specdb::MsMs 3089069 Specdb::MsMs 3089070 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 52923357