1.0 2020-04-03 06:30:10 UTC 2020-04-03 06:30:12 UTC FDB097633 SM(d20:0/22:2(6Z,13Z)) C47H93N2O6P 813.243 812.677125721 (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxyicosyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxyicosyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,31,33,45-46,50H,6-19,21,23-30,32,34-44H2,1-5H3,(H-,48,51,52,53)/b22-20-,33-31-/t45-,46?/m0/s1 SOZUURQUAGHPJR-PMQUDSPUSA-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 6.29 ALOGPS logs -7.47 ALOGPS solubility 2.90e-05 g/l ALOGPS logp 10.01 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxyicosyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 813.243 ChemAxon mono_mass 812.677125721 ChemAxon smiles CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC ChemAxon formula C47H93N2O6P ChemAxon inchi InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,31,33,45-46,50H,6-19,21,23-30,32,34-44H2,1-5H3,(H-,48,51,52,53)/b22-20-,33-31-/t45-,46?/m0/s1 ChemAxon inchikey SOZUURQUAGHPJR-PMQUDSPUSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 252.02 ChemAxon polarizability 103.35 ChemAxon rotatable_bond_count 43 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1241521 Specdb::MsMs 1241522 Specdb::MsMs 1241523 Specdb::MsMs 1356931 Specdb::MsMs 1356932 Specdb::MsMs 1356933 Milk (Cow) Type 2 specific 204.6925 1090.0 1.0 uM