1.0 2016-10-03 17:27:10 UTC 2020-05-11 18:49:24 UTC BMDB0008697 BMDB08697 PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) 1-Docosapentaenoyl-2-linoleoyl-sn-glycero-3-phosphocholine Gpcho(22:5/18:2) Gpcho(22:5n3/18:2n6) Gpcho(22:5W3/18:2W6) Gpcho(40:7) Lecithin PC(22:5/18:2) PC(22:5n3/18:2n6) PC(22:5W3/18:2W6) PC(40:7) Phosphatidylcholine(22:5/18:2) Phosphatidylcholine(22:5n3/18:2n6) Phosphatidylcholine(22:5W3/18:2W6) Phosphatidylcholine(40:7) 1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine PC(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)) C48H82NO8P 832.1403 831.577805117 (2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCC\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/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,46H,6-7,9,11-13,18-19,23,27,29,31-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-/t46-/m1/s1 GZKWTGODFVAUFD-AESFLKTRSA-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 5.79 ALOGPS logs -7.45 ALOGPS logp 9.14 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 832.1403 ChemAxon mono_mass 831.577805117 ChemAxon smiles CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCC\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 C48H82NO8P ChemAxon inchi InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30,46H,6-7,9,11-13,18-19,23,27,29,31-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-/t46-/m1/s1 ChemAxon inchikey GZKWTGODFVAUFD-AESFLKTRSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 260.49 ChemAxon polarizability 98.45 ChemAxon rotatable_bond_count 41 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 663304 Specdb::MsMs 663305 Specdb::MsMs 663306 Specdb::MsMs 2393146 Specdb::MsMs 2393147 Specdb::MsMs 2393148 Specdb::MsMs 2405684 Specdb::MsMs 2405685 Specdb::MsMs 2405686 Specdb::MsMs 2572028 Specdb::MsMs 2572029 Specdb::MsMs 2572030 Specdb::MsMs 2892683 Specdb::MsMs 2892684 Specdb::MsMs 2892685 Specdb::MsMs 2934558 Specdb::MsMs 2934559 Specdb::MsMs 2934560 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 24767358 53479357 FDB025887 C00157 PHOSPHATIDYLCHOLINE