1.0 2020-04-03 06:13:43 UTC 2020-04-03 06:13:44 UTC FDB097548 SM(d17:0/18:1(11E)) C40H81N2O6P 717.07 716.583225334 (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]heptadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]heptadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,38-39,43H,6-15,17,19-37H2,1-5H3,(H-,41,44,45,46)/b18-16-/t38-,39?/m0/s1 SAJYVTZMFRSMRT-BZDMLBKISA-N belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Phosphocholines Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Aliphatic acyclic compounds Amines Carboximidic acids Dialkyl phosphates Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carboximidic acid Carboximidic acid derivative Dialkyl phosphate Hydrocarbon derivative Organic 1,3-dipolar compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tetraalkylammonium salt logp 5.22 ALOGPS logs -7.39 ALOGPS solubility 3.11e-05 g/l ALOGPS logp 7.26 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-[(11Z)-octadec-11-enamido]heptadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 717.07 ChemAxon mono_mass 716.583225334 ChemAxon smiles CCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC ChemAxon formula C40H81N2O6P ChemAxon inchi InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,38-39,43H,6-15,17,19-37H2,1-5H3,(H-,41,44,45,46)/b18-16-/t38-,39?/m0/s1 ChemAxon inchikey SAJYVTZMFRSMRT-BZDMLBKISA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 218.7 ChemAxon polarizability 90.03 ChemAxon rotatable_bond_count 37 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1330483 Specdb::MsMs 1330484 Specdb::MsMs 1330485 Specdb::MsMs 1444771 Specdb::MsMs 1444772 Specdb::MsMs 1444773 Milk (Cow) Type 2 specific 54.883625 252.0 0.542 uM