1.0 2020-04-03 06:06:35 UTC 2020-04-03 06:06:39 UTC FDB097522 SM(d19:0/24:1(15Z)) C48H97N2O6P 829.286 828.708425849 (2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h20,22,46-47,51H,6-19,21,23-45H2,1-5H3,(H-,49,52,53,54)/b22-20-/t46-,47?/m0/s1 LXMARZYBSFYVSY-COIKPJQISA-N belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Phosphosphingolipids Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Aliphatic acyclic compounds Amines Carboximidic acids Dialkyl phosphates Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphocholines 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 nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Propargyl-type 1,3-dipolar organic compound Quaternary ammonium salt Secondary alcohol Sphingoid-1-phosphate or derivatives Tetraalkylammonium salt logp 6.34 ALOGPS logs -7.52 ALOGPS solubility 2.69e-05 g/l ALOGPS logp 10.82 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 829.286 ChemAxon mono_mass 828.708425849 ChemAxon smiles CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C48H97N2O6P ChemAxon inchi InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h20,22,46-47,51H,6-19,21,23-45H2,1-5H3,(H-,49,52,53,54)/b22-20-/t46-,47?/m0/s1 ChemAxon inchikey LXMARZYBSFYVSY-COIKPJQISA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 255.5 ChemAxon polarizability 107.05 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1294546 Specdb::MsMs 1294547 Specdb::MsMs 1294548 Specdb::MsMs 1409206 Specdb::MsMs 1409207 Specdb::MsMs 1409208 Milk (Cow) Type 2 specific 85.985 496.0 0.347 uM