1.0 2016-10-03 17:16:43 UTC 2020-05-11 18:42:58 UTC BMDB0008231 BMDB08231 PC(18:4(6Z,9Z,12Z,15Z)/15:0) 1-Stearidonoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine Gpcho(18:4/15:0) Gpcho(18:4n3/15:0) Gpcho(18:4W3/15:0) Gpcho(33:4) Lecithin PC(18:4/15:0) PC(18:4n3/15:0) PC(18:4W3/15:0) PC(33:4) Phosphatidylcholine(18:4/15:0) Phosphatidylcholine(18:4n3/15:0) Phosphatidylcholine(18:4W3/15:0) Phosphatidylcholine(33:4) 1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-pentadecanoyl-sn-glycero-3-phosphocholine PC(18:4(6Z,9Z,12Z,15Z)/15:0) C41H74NO8P 740.0019 739.515204861 trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium lecithin CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,39H,6-7,9,11-13,15,17-19,22-23,26-38H2,1-5H3/b10-8-,16-14-,21-20-,25-24-/t39-/m1/s1 GEVCEBBGQDFGAB-XCDIZZMZSA-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 5.13 ALOGPS logs -7.38 ALOGPS logp 7.11 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium ChemAxon average_mass 740.0019 ChemAxon mono_mass 739.515204861 ChemAxon smiles CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C41H74NO8P ChemAxon inchi InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,39H,6-7,9,11-13,15,17-19,22-23,26-38H2,1-5H3/b10-8-,16-14-,21-20-,25-24-/t39-/m1/s1 ChemAxon inchikey GEVCEBBGQDFGAB-XCDIZZMZSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 224.93 ChemAxon polarizability 87.19 ChemAxon rotatable_bond_count 37 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 590743 Specdb::MsMs 590744 Specdb::MsMs 590745 Specdb::MsMs 2319734 Specdb::MsMs 2319735 Specdb::MsMs 2319736 Specdb::MsMs 2387285 Specdb::MsMs 2387286 Specdb::MsMs 2387287 Specdb::MsMs 2577876 Specdb::MsMs 2577877 Specdb::MsMs 2577878 Specdb::MsMs 2957412 Specdb::MsMs 2957413 Specdb::MsMs 2957414 Specdb::MsMs 3032540 Specdb::MsMs 3032541 Specdb::MsMs 3032542 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 24766893 52922887 FDB025421 C00157