1.0 2016-10-03 18:35:06 UTC 2020-04-22 15:49:20 UTC BMDB0012257 BMDB12257 Mannosyl-inositol-phosphorylceramide MIPC N-[3,4-Dihydroxy-1-({hydroxy[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphoryl}oxy)octadecan-2-yl]-2-hydroxyhexacosanimidate C56H110NO18P 1116.4423 1115.746052233 {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphinic acid [3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxyphosphinic acid CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71) ZKFACHLEPWMTPW-UHFFFAOYSA-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 Acetals Alkyl glycosides Carbonyl compounds Cyclohexanols Dialkyl phosphates Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives Inositol phosphates Monosaccharide phosphates N-acyl amines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phosphoethanolamines Polyols Primary alcohols Secondary carboxylic acid amides Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Alkyl phosphate Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dialkyl phosphate Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty amide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Inositol phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phosphoethanolamine Phosphoric acid ester Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Sphingoid-1-phosphate or derivatives Aliphatic heteromonocyclic compounds Solid logp 5.83 ALOGPS logs -5.50 ALOGPS logp 8.79 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphinic acid ChemAxon average_mass 1116.4423 ChemAxon mono_mass 1115.746052233 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC ChemAxon formula C56H110NO18P ChemAxon inchi InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71) ChemAxon inchikey ZKFACHLEPWMTPW-UHFFFAOYSA-N ChemAxon polar_surface_area 325.85 ChemAxon refractivity 288.96 ChemAxon polarizability 132.43 ChemAxon rotatable_bond_count 48 ChemAxon acceptor_count 16 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2676669 Specdb::MsMs 2676670 Specdb::MsMs 2676671 Specdb::MsMs 3028287 Specdb::MsMs 3028288 Specdb::MsMs 3028289 25246093 FDB028896 24765756 MIPC