1.0 2016-10-03 17:27:16 UTC 2020-05-11 18:49:29 UTC BMDB0008702 BMDB08702 PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) PC(42:6) Phosphatidylcholine(42:6) GPCho(22:5/20:1) Phosphatidylcholine(22:5/20:1) GPCho(42:6) PC(22:5/20:1) Lecithin 1-docosapentaenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phosphocholine PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) gpcho(22:5n3/20:1n9) gpcho(22:5W3/20:1W9) PC Aa C42:6 PC(22:5n3/20:1n9) PC(22:5W3/20:1W9) Phosphatidylcholine(22:5n3/20:1n9) Phosphatidylcholine(22:5W3/20:1W9) C50H88NO8P 862.2094 861.624755309 (2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium lecithin CCCCCCCC\C=C/CCCCCCCCCC(=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/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,30,32,48H,6-7,9,11-13,15,17-19,24,26,28-29,31,33-47H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,32-30-/t48-/m1/s1 OZHXZHXJMWKZQS-UBDQGBMGSA-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 6.42 ALOGPS logs -7.50 ALOGPS logp 10.39 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-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium ChemAxon average_mass 862.2094 ChemAxon mono_mass 861.624755309 ChemAxon smiles CCCCCCCC\C=C/CCCCCCCCCC(=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 C50H88NO8P ChemAxon inchi InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,30,32,48H,6-7,9,11-13,15,17-19,24,26,28-29,31,33-47H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,32-30-/t48-/m1/s1 ChemAxon inchikey OZHXZHXJMWKZQS-UBDQGBMGSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 268.57 ChemAxon polarizability 103.91 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 592972 Specdb::MsMs 592973 Specdb::MsMs 592974 Specdb::MsMs 2403536 Specdb::MsMs 2403537 Specdb::MsMs 2403538 Specdb::MsMs 2493302 Specdb::MsMs 2493303 Specdb::MsMs 2493304 Specdb::MsMs 2535518 Specdb::MsMs 2535519 Specdb::MsMs 2535520 Specdb::MsMs 2751967 Specdb::MsMs 2751968 Specdb::MsMs 2751969 Specdb::MsMs 2806805 Specdb::MsMs 2806806 Specdb::MsMs 2806807 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 53479367 24767363