Showing metabocard for Mannosyl-diinositol-phosphorylceramide (BMDB0012256)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:05 UTC
Update Date2020-04-22 15:49:20 UTC
BMDB IDBMDB0012256
Secondary Accession Numbers
  • BMDB12256
Metabolite Identification
Common NameMannosyl-diinositol-phosphorylceramide
DescriptionMannosyl-diinositol-phosphorylceramide 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. Based on a literature review a significant number of articles have been published on Mannosyl-diinositol-phosphorylceramide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Mannose-(inositol phosphate)2-ceramideHMDB
MIP2cHMDB
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-hydroxyhexacosanimidateGenerator
Chemical FormulaC62H121NO26P2
Average Molecular Weight1358.5628
Monoisotopic Molecular Weight1357.765206073
IUPAC Name{[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
Traditional Name[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
CAS Registry NumberNot Available
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
InChI Identifier
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)
InChI KeyCPMOABJYWXUZCM-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Hexose phosphate
  • Inositol phosphate
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide phosphate
  • Phosphoethanolamine
  • Cyclohexanol
  • Dialkyl phosphate
  • Cyclitol or derivatives
  • Fatty acyl
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Endosome
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.9ALOGPS
logP5.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area462.53 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity331.83 m³·mol⁻¹ChemAxon
Polarizability151.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000001-e51571852d6ce59ac01dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbi-2078412009-5ad70623ae2c53971ac8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-9060100002-26f44cf3dea0eca0095fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3627002901-55857243da7743279efaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1292001102-6f23f4a14343cd953ab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9452000000-2173e885b4cee1f787d5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Endosome
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012256
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028895
KNApSAcK IDNot Available
Chemspider ID24765755
KEGG Compound IDNot Available
BioCyc IDMIP2C
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244686
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available