1.0 2020-04-03 05:46:04 UTC 2020-04-03 05:46:06 UTC FDB097429 SM(d18:0/18:2(9E,12E)) C41H81N2O6P 729.081 728.583225334 (2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/b16-14+,21-20+/t39-,40+/m0/s1 LOHIJJRFCAEEGY-WGBYYLQGSA-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 Carbonyl compounds Dialkyl phosphates Hydrocarbon derivatives N-acyl amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphocholines 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 nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoethanolamine Phosphoric acid ester Quaternary ammonium salt Secondary alcohol Secondary carboxylic acid amide Sphingoid-1-phosphate or derivatives Tetraalkylammonium salt logp 5.31 ALOGPS logs -7.41 ALOGPS solubility 3.02e-05 g/l ALOGPS logp 7.35 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 729.081 ChemAxon mono_mass 728.583225334 ChemAxon smiles [H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC ChemAxon formula C41H81N2O6P ChemAxon inchi InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/b16-14+,21-20+/t39-,40+/m0/s1 ChemAxon inchikey LOHIJJRFCAEEGY-WGBYYLQGSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 224.41 ChemAxon polarizability 92.01 ChemAxon rotatable_bond_count 37 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Milk (Cow) Type 2 specific 178.653 1054.0 0.163 uM