Showing metabocard for Cer(d18:0/20:0) (BMDB0011764)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:24:14 UTC
Update Date2020-04-22 15:46:22 UTC
BMDB IDBMDB0011764
Secondary Accession Numbers
  • BMDB11764
Metabolite Identification
Common NameCer(d18:0/20:0)
DescriptionN-[(2S)-1,3-dihydroxyoctadecan-2-yl]icosanimidic acid belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. Based on a literature review very few articles have been published on N-[(2S)-1,3-dihydroxyoctadecan-2-yl]icosanimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2S)-1,3-Dihydroxyoctadecan-2-yl]icosanimidateGenerator
CeramideMetBuilder
N-(Eicosanoyl)-sphinganineMetBuilder
Ceramide(D18:0/20:0)MetBuilder
N-(Eicosanoyl)-dihydrosphingosineMetBuilder
N-(Eicosanoyl)-D-erythro-sphinganineMetBuilder
Chemical FormulaC38H77NO3
Average Molecular Weight596.038
Monoisotopic Molecular Weight595.590345343
IUPAC NameN-[(2S)-1,3-dihydroxyoctadecan-2-yl]icosanamide
Traditional NameN-[(2S)-1,3-dihydroxyoctadecan-2-yl]icosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37?/m0/s1
InChI KeyZWAUSWHRQBSECP-NWDJCJOJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassCeramides
Direct ParentLong-chain ceramides
Alternative Parents
Substituents
  • Long-chain ceramide
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Endosome
  • Intracellular membrane
  • 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
logP9.94ALOGPS
logP12.85ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.83ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity183.22 m³·mol⁻¹ChemAxon
Polarizability82.04 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-004j-0031090000-84c9903049c78f8df5b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01si-1190040000-0bc1feb7d3fe8bd33933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02wa-3490000000-908f83e2b421bca05a23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-644b7ea351794595a2e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fv-0047090000-fc0a189ed162ac483436View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-7095000000-7fadeb1b39d4287c3686View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Endosome
  • Intracellular membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available