Showing metabocard for Cer(d18:1/18:1(11Z)) (BMDB0011774)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:24:26 UTC
Update Date2020-04-22 15:46:26 UTC
BMDB IDBMDB0011774
Secondary Accession Numbers
  • BMDB11774
Metabolite Identification
Common NameCer(d18:1/18:1(11Z))
Description(11Z)-N-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enimidic 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 (11Z)-N-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(11Z)-N-[(2S)-1,3-Dihydroxyoctadec-4-en-2-yl]octadec-11-enimidateGenerator
CeramideMetBuilder
N-(11Z-Octadecenoyl)-sphing-4-enineMetBuilder
Ceramide(D18:1/18:1(11Z))MetBuilder
N-(11Z-Octadecenoyl)-sphingosineMetBuilder
N-(11Z-Octadecenoyl)-D-erythro-sphingosineMetBuilder
N-(11Z-Octadecenoyl)-4-sphingenineMetBuilder
N-(11Z-Octadecenoyl)-D-sphingosineMetBuilder
N-(11Z-Octadecenoyl)-sphingenineMetBuilder
N-(11Z-Octadecenoyl)-erythro-4-sphingenineMetBuilder
Chemical FormulaC36H69NO3
Average Molecular Weight563.952
Monoisotopic Molecular Weight563.527745086
IUPAC Name(11Z)-N-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enamide
Traditional Name(11Z)-N-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,29,31,34-35,38-39H,3-12,14,16-28,30,32-33H2,1-2H3,(H,37,40)/b15-13-,31-29+/t34-,35?/m0/s1
InChI KeyTZXPILCYVLWMNW-ANNAEPKISA-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
logP9.82ALOGPS
logP11.39ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity176.09 m³·mol⁻¹ChemAxon
Polarizability74.8 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, Positivesplash10-01ot-0031090000-c5a35e2bafb684f44341View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-1290040000-404ad2919b8490a80e83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ks-1290200000-9a1d434a5d273ad5015fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0010090000-36f13d4d9917ec34fbb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x0-0084090000-c428c7168ed613b19907View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07cu-5091000000-1b4f37640b170c92caaaView 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