1.0 2018-08-29 17:12:33 UTC 2020-06-04 19:32:50 UTC BMDB0062846 BMDB62846 PC(P-20:0/14:1(9Z)) C42H82NO7P 744.092 743.582890982 (2-{[(2R)-3-[(1Z)-icos-1-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-[(1Z)-icos-1-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](CO\C=C/CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-17-15-13-11-9-7-2/h13,15,34,37,41H,6-12,14,16-33,35-36,38-40H2,1-5H3/b15-13-,37-34-/t41-/m1/s1 JHVXXRHCUUDINM-CSBPFUAUSA-N belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acyl-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl),2-acyl-glycerophosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Glycerol vinyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-(1z-alkenyl),2-acyl-glycerophosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Glycerol vinyl ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic cation 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-(1Z-alkenyl),2-acylglycerophosphocholines logp 5.98 ALOGPS logs -7.53 ALOGPS logp 9.03 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (2-{[(2R)-3-[(1Z)-icos-1-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 744.092 ChemAxon mono_mass 743.582890982 ChemAxon smiles [H][C@@](CO\C=C/CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C42H82NO7P ChemAxon inchi InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-17-15-13-11-9-7-2/h13,15,34,37,41H,6-12,14,16-33,35-36,38-40H2,1-5H3/b15-13-,37-34-/t41-/m1/s1 ChemAxon inchikey JHVXXRHCUUDINM-CSBPFUAUSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 226.52 ChemAxon polarizability 92.35 ChemAxon rotatable_bond_count 40 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 113375375 52923982 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)