1.0 2018-08-29 17:11:44 UTC 2020-06-04 19:35:15 UTC BMDB0062796 BMDB62796 PC(22:0/13:0) PC(22:0/13:0) 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. Thus, PC(22:0/13:0) is considered to be a glycerophosphocholine lipid molecule. PC(22:0/13:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C43H86NO8P 776.134 775.609105731 (2-{[(2R)-3-(docosanoyloxy)-2-(tridecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-(docosanoyloxy)-2-(tridecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 JXUNNMKLYVGIJB-VQJSHJPSSA-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 5.79 ALOGPS logs -7.53 ALOGPS logp 9.45 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2-{[(2R)-3-(docosanoyloxy)-2-(tridecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 776.134 ChemAxon mono_mass 775.609105731 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC ChemAxon formula C43H86NO8P ChemAxon inchi InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 ChemAxon inchikey JXUNNMKLYVGIJB-VQJSHJPSSA-N ChemAxon polar_surface_area 111.19 ChemAxon refractivity 229.67 ChemAxon polarizability 96.79 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 3609832 Specdb::MsMs 3609833 Specdb::MsMs 3609834 Specdb::MsMs 3609835 Specdb::MsMs 3609836 Specdb::MsMs 3609837 Specdb::MsMs 3609838 Specdb::MsMs 3609839 Specdb::MsMs 3609840 Specdb::MsMs 3611095 Specdb::MsMs 3611096 Specdb::MsMs 3611097 Milk 0.229 +/- 0.004 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.63 +/- 0.01 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.88 +/- 0.07 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.20 +/- 0.01 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 24822681 24779103 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)