1.0 2018-08-29 17:11:28 UTC 2020-06-04 19:08:55 UTC BMDB0062779 BMDB62779 PC(20:1(13Z)/22:0) C50H98NO8P 872.307 871.703006118 (2-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1 AUXXPRWCNVSFPD-IOVWWOAPSA-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 cations Organic oxides Organic salts Phosphocholines Tetraalkylammonium salts Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Choline Diacylglycero-3-phosphocholine Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds Diacylglycerophosphocholines logp 6.60 ALOGPS logs -7.68 ALOGPS logp 12.2 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 872.307 ChemAxon mono_mass 871.703006118 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C50H98NO8P ChemAxon inchi InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1 ChemAxon inchikey AUXXPRWCNVSFPD-IOVWWOAPSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 262.99 ChemAxon polarizability 110.06 ChemAxon rotatable_bond_count 49 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 1459331 Specdb::MsMs 1459332 Specdb::MsMs 1459333 Specdb::MsMs 1470677 Specdb::MsMs 1470678 Specdb::MsMs 1470679 Ruminal Fluid 0.009 +/- 0.005 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. FDB095709 24822649 24779066 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)