1.0 2020-04-03 06:20:49 UTC 2020-04-03 06:20:52 UTC FDB097588 SM(d19:0/22:2(6Z,13Z)) C46H91N2O6P 799.216 798.661475656 (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxynonadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxynonadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,30,32,44-45,49H,6-19,21,23-29,31,33-43H2,1-5H3,(H-,47,50,51,52)/b22-20-,32-30-/t44-,45?/m0/s1 ZJBDWVUXTXBWRQ-RGYUUGGPSA-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 6.18 ALOGPS logs -7.50 ALOGPS solubility 2.70e-05 g/l ALOGPS logp 9.57 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-2-[(6Z,13Z)-docosa-6,13-dienamido]-3-hydroxynonadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 799.216 ChemAxon mono_mass 798.661475656 ChemAxon smiles CCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC ChemAxon formula C46H91N2O6P ChemAxon inchi InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h20,22,30,32,44-45,49H,6-19,21,23-29,31,33-43H2,1-5H3,(H-,47,50,51,52)/b22-20-,32-30-/t44-,45?/m0/s1 ChemAxon inchikey ZJBDWVUXTXBWRQ-RGYUUGGPSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 247.42 ChemAxon polarizability 101.15 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1229119 Specdb::MsMs 1229120 Specdb::MsMs 1229121 Specdb::MsMs 1344673 Specdb::MsMs 1344674 Specdb::MsMs 1344675 Milk (Cow) Type 2 specific 607.86875 3094.0 0.66 uM