1.0 2016-10-03 18:23:04 UTC 2020-05-11 20:42:37 UTC BMDB0011696 BMDB11696 SM(d17:1/24:1(15Z)) C46H91N2O6P 799.216 798.661475656 (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b21-20-,39-37+/t44-,45?/m0/s1 POQOEIGODOXWFL-NJZNJGDLSA-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 Carbonyl compounds Dialkyl phosphates Hydrocarbon derivatives N-acyl amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphoethanolamines Secondary alcohols Secondary carboxylic acid amides Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxamide group Carboxylic acid derivative Dialkyl phosphate Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organooxygen compound Organopnictogen compound Phosphocholine Phosphoethanolamine Phosphoric acid ester Secondary alcohol Secondary carboxylic acid amide Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 6.19 ALOGPS logs -7.50 ALOGPS logp 9.73 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 799.216 ChemAxon mono_mass 798.661475656 ChemAxon smiles CCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C46H91N2O6P ChemAxon inchi InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b21-20-,39-37+/t44-,45?/m0/s1 ChemAxon inchikey POQOEIGODOXWFL-NJZNJGDLSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 247.27 ChemAxon polarizability 101.14 ChemAxon rotatable_bond_count 42 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 1230160 Specdb::MsMs 1230161 Specdb::MsMs 1230162 Specdb::MsMs 1345702 Specdb::MsMs 1345703 Specdb::MsMs 1345704 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435