1.0 2016-10-03 18:32:10 UTC 2020-04-22 15:48:26 UTC BMDB0012093 BMDB12093 SM(d18:0/23:0) Sphingomyelin N-(Tricosanoyl)-1-phosphocholine-sphinganine Sphingomyelin(D18:0/23:0) N-(Tricosanoyl)-1-phosphocholine-dihydrosphingosine N-(Tricosanoyl)-1-phosphocholine-D-erythro-sphinganine C46H95N2O6P 803.248 802.692775785 (2-{[(2S)-3-hydroxy-2-tricosanamidooctadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-tricosanamidooctadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45?/m0/s1 CRPAVAKPGRALOU-RQVKAFHBSA-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. Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids 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 Aliphatic acyclic compounds Solid logp 6.14 ALOGPS logs -7.52 ALOGPS logp 10.29 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-tricosanamidooctadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 803.248 ChemAxon mono_mass 802.692775785 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC ChemAxon formula C46H95N2O6P ChemAxon inchi InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45?/m0/s1 ChemAxon inchikey CRPAVAKPGRALOU-RQVKAFHBSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 245.19 ChemAxon polarizability 104.37 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1326250 Specdb::MsMs 1326251 Specdb::MsMs 1326252 Specdb::MsMs 1440595 Specdb::MsMs 1440596 Specdb::MsMs 1440597