1.0 2016-09-30 23:50:16 UTC 2020-06-04 19:56:46 UTC BMDB0008069 BMDB08069 PC(18:1(11Z)/18:0) 1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphocholine GPCho(18:1/18:0) GPCho(18:1n7/18:0) GPCho(18:1W7/18:0) PC(18:1/18:0) PC(18:1n7/18:0) PC(18:1W7/18:0) Phosphatidylcholine(18:1/18:0) Phosphatidylcholine(18:1n7/18:0) Phosphatidylcholine(18:1W7/18:0) Gpcho(36:1) Lecithin PC Aa C36:1 PC(36:1) Phosphatidylcholine(36:1) 1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphocholine PC(18:1(11Z)/18:0) C44H86NO8P 788.1293 787.609105245 trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium lecithin CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,42H,6-15,17,19-41H2,1-5H3/b18-16-/t42-/m1/s1 VSQJLPDEJFLZDH-ASXRIEHBSA-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 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine Diacylglycerophosphocholines Solid logp 5.88 ALOGPS logs -7.64 ALOGPS logp 9.53 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium ChemAxon average_mass 788.1293 ChemAxon mono_mass 787.609105245 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C44H86NO8P ChemAxon inchi InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,42H,6-15,17,19-41H2,1-5H3/b18-16-/t42-/m1/s1 ChemAxon inchikey VSQJLPDEJFLZDH-ASXRIEHBSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 235.39 ChemAxon polarizability 98.17 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 308692 Specdb::MsMs 308693 Specdb::MsMs 308694 Specdb::MsMs 352939 Specdb::MsMs 352940 Specdb::MsMs 352941 Specdb::MsMs 2607378 Specdb::MsMs 2607379 Specdb::MsMs 2607380 Specdb::MsMs 2639848 Specdb::MsMs 2639849 Specdb::MsMs 2639850 Specdb::MsMs 2783986 Specdb::MsMs 2783987 Specdb::MsMs 2783988 Specdb::MsMs 2922331 Specdb::MsMs 2922332 Specdb::MsMs 2922333 Specdb::MsMs 3099106 Specdb::MsMs 3099107 Specdb::MsMs 3099108 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 Ruminal Fluid 0.157 +/- 0.135 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured DFI-MS/MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. 24778894 24766733 86111 FDB025260 C00157 PHOSPHATIDYLCHOLINE