1.0 2020-04-03 14:03:00 UTC 2020-04-03 14:03:02 UTC FDB097765 SM(d18:0/20:1(11Z)) C43H87N2O6P 759.151 758.630175527 (2-{[(2S)-3-hydroxy-2-[(11Z)-icos-11-enamido]octadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-[(11Z)-icos-11-enamido]octadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,41-42,46H,6-19,22-40H2,1-5H3,(H-,44,47,48,49)/b21-20-/t41-,42?/m0/s1 ACLFOVVHBPFNAN-SPTSQDNOSA-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 5.74 ALOGPS logs -7.45 ALOGPS solubility 2.89e-05 g/l ALOGPS logp 8.6 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-[(11Z)-icos-11-enamido]octadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 759.151 ChemAxon mono_mass 758.630175527 ChemAxon smiles CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C43H87N2O6P ChemAxon inchi InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,41-42,46H,6-19,22-40H2,1-5H3,(H-,44,47,48,49)/b21-20-/t41-,42?/m0/s1 ChemAxon inchikey ACLFOVVHBPFNAN-SPTSQDNOSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 232.5 ChemAxon polarizability 96.35 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1261768 Specdb::MsMs 1261769 Specdb::MsMs 1261770 Specdb::MsMs 1376884 Specdb::MsMs 1376885 Specdb::MsMs 1376886 Milk (Cow) Type 2 specific 6.81375 15.3 2.26 uM