Showing metabocard for Cer(d18:1/14:0) (BMDB0011773)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:24:24 UTC
Update Date2020-04-22 15:46:26 UTC
BMDB IDBMDB0011773
Secondary Accession Numbers
  • BMDB11773
Metabolite Identification
Common NameCer(d18:1/14:0)
DescriptionN-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanimidic 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 a significant number of articles have been published on N-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2S)-1,3-Dihydroxyoctadec-4-en-2-yl]tetradecanimidateGenerator
CeramideMetBuilder
N-(Tetradecanoyl)-sphing-4-enineMetBuilder
Ceramide(D18:1/14:0)MetBuilder
N-(Tetradecanoyl)-sphingosineMetBuilder
N-(Tetradecanoyl)-D-erythro-sphingosineMetBuilder
N-(Tetradecanoyl)-4-sphingenineMetBuilder
N-(Tetradecanoyl)-D-sphingosineMetBuilder
N-(Tetradecanoyl)-sphingenineMetBuilder
N-(Tetradecanoyl)-erythro-4-sphingenineMetBuilder
Chemical FormulaC32H63NO3
Average Molecular Weight509.86
Monoisotopic Molecular Weight509.480794893
IUPAC NameN-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide
Traditional NameN-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31?/m0/s1
InChI KeyZKRPGPZHULJLKJ-ZRPHFOLASA-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
logP9.1ALOGPS
logP9.98ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity156.57 m³·mol⁻¹ChemAxon
Polarizability67.74 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, Positivesplash10-01ox-0141930000-04224daff1bef1ed93ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qc-2492600000-b284a4b200d85a27162fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qa-6892200000-5bef42440e22d58e13bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0020790000-3e3d9df91066c65da2acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vl-0090600000-d8ef88fbac1c743d2190View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cfu-6191000000-2fcde3c88d08aa3945dbView 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