1.0 2018-09-22 06:21:58 UTC 2020-06-04 19:09:53 UTC BMDB0063597 BMDB63597 SM(d22:1(13Z)/22:1(13Z)) C49H97N2O6P 841.297 840.708425849 (2-{[(2S,3R,11Z)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icos-11-en-1-yl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S,3R,11Z)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icos-11-en-1-yl phosphono]oxy}ethyl)trimethylazanium [H][C@@](O)(CCCCCCC\C=C/CCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20-22,28,47-48,52H,6-19,23-27,29-46H2,1-5H3,(H-,50,53,54,55)/b22-20-,28-21-/t47-,48+/m0/s1 CMAMPKXHVIATSK-FVMSOCGLSA-N belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Phosphocholines 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 Aliphatic acyclic compounds logp 6.49 ALOGPS logs -7.54 ALOGPS logp 10.9 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S,3R,11Z)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icos-11-en-1-yl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 841.297 ChemAxon mono_mass 840.708425849 ChemAxon smiles [H][C@@](O)(CCCCCCC\C=C/CCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C49H97N2O6P ChemAxon inchi InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20-22,28,47-48,52H,6-19,23-27,29-46H2,1-5H3,(H-,50,53,54,55)/b22-20-,28-21-/t47-,48+/m0/s1 ChemAxon inchikey CMAMPKXHVIATSK-FVMSOCGLSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 261.22 ChemAxon polarizability 108.05 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 4 ChemAxon donor_count 2 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 1268629 Specdb::MsMs 1268630 Specdb::MsMs 1268631 Specdb::MsMs 1383655 Specdb::MsMs 1383656 Specdb::MsMs 1383657