1.0 2016-10-03 18:35:05 UTC 2020-04-22 15:49:20 UTC BMDB0012256 BMDB12256 Mannosyl-diinositol-phosphorylceramide Mannose-(inositol phosphate)2-ceramide MIP2c N-[1-({[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy](hydroxy)phosphoryl}oxy)-3,4-dihydroxyoctadecan-2-yl]-2-hydroxyhexacosanimidate C62H121NO26P2 1358.5628 1357.765206073 {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy]phosphinic acid [3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy({4-[(3,4-dihydroxy-5-{[hydroxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2,3,5,6-tetrahydroxycyclohexyl}oxy)phosphinic acid CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(OP(O)(=O)OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C62H121NO26P2/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83) CPMOABJYWXUZCM-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 Hexose phosphates 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 Hexose phosphate 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 3.90 ALOGPS logs -4.52 ALOGPS logp 5.78 ChemAxon pka_strongest_acidic 1.51 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy]phosphinic acid ChemAxon average_mass 1358.5628 ChemAxon mono_mass 1357.765206073 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(OP(O)(=O)OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC ChemAxon formula C62H121NO26P2 ChemAxon inchi InChI=1S/C62H121NO26P2/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83) ChemAxon inchikey CPMOABJYWXUZCM-UHFFFAOYSA-N ChemAxon polar_surface_area 462.53 ChemAxon refractivity 331.83 ChemAxon polarizability 151.88 ChemAxon rotatable_bond_count 52 ChemAxon acceptor_count 22 ChemAxon donor_count 18 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2398674 Specdb::MsMs 2398675 Specdb::MsMs 2398676 Specdb::MsMs 2537450 Specdb::MsMs 2537451 Specdb::MsMs 2537452 25244686 FDB028895 24765755 MIP2C