1.0 2016-10-03 18:35:28 UTC 2020-04-22 15:49:27 UTC BMDB0012280 BMDB12280 Phytosphingosine-1-P PHS-1-Phosphate {[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonate C18H40NO6P 397.4871 397.259324529 {[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid [(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxyphosphonic acid CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1 AYGOSKULTISFCW-KZNAEPCWSA-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 1,2-aminoalcohols 1,2-diols 1,3-aminoalcohols Hydrocarbon derivatives Monoalkyl phosphates Monoalkylamines Organic oxides Organopnictogen compounds Phosphoethanolamines Secondary alcohols 1,2-aminoalcohol 1,2-diol 1,3-aminoalcohol Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Hydrocarbon derivative Monoalkyl phosphate Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Primary aliphatic amine Primary amine Secondary alcohol Sphingoid-1-phosphate or derivatives Aliphatic acyclic compounds Solid logp 3.01 ALOGPS logs -4.37 ALOGPS logp 2.56 ChemAxon pka_strongest_acidic 1.51 ChemAxon pka_strongest_basic 9.37 ChemAxon iupac {[(2R,3R,4R)-2-amino-3,4-dihydroxyoctadecyl]oxy}phosphonic acid ChemAxon average_mass 397.4871 ChemAxon mono_mass 397.259324529 ChemAxon smiles CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(O)(O)=O ChemAxon formula C18H40NO6P ChemAxon inchi InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1 ChemAxon inchikey AYGOSKULTISFCW-KZNAEPCWSA-N ChemAxon polar_surface_area 133.24 ChemAxon refractivity 103.16 ChemAxon polarizability 45.73 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2252736 Specdb::MsMs 2253761 Specdb::MsMs 2254812 Specdb::MsMs 2328357 Specdb::MsMs 2328358 Specdb::MsMs 2328359 Specdb::MsMs 2633513 Specdb::MsMs 2633514 Specdb::MsMs 2633515 Specdb::CMs 39897 Specdb::CMs 132458 Specdb::CMs 140192 FDB031118 53481399 PHTYOSPHINGOSINE-1-P