Showing metabocard for Cer(d18:1/22:1(13Z)) (BMDB0011775)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:24:27 UTC
Update Date2020-04-22 15:46:27 UTC
BMDB IDBMDB0011775
Secondary Accession Numbers
  • BMDB11775
Metabolite Identification
Common NameCer(d18:1/22:1(13Z))
Description(13Z)-N-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on (13Z)-N-[(2S)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(13Z)-N-[(2S)-1,3-Dihydroxyoctadec-4-en-2-yl]docos-13-enimidateGenerator
CeramideMetBuilder
N-(13Z-Docosenoyl)-sphing-4-enineMetBuilder
Ceramide(D18:1/22:1(13Z))MetBuilder
N-(13Z-Docosenoyl)-sphingosineMetBuilder
N-(13Z-Docosenoyl)-D-erythro-sphingosineMetBuilder
N-(13Z-Docosenoyl)-4-sphingenineMetBuilder
N-(13Z-Docosenoyl)-D-sphingosineMetBuilder
N-(13Z-Docosenoyl)-sphingenineMetBuilder
N-(13Z-Docosenoyl)-erythro-4-sphingenineMetBuilder
Chemical FormulaC40H77NO3
Average Molecular Weight620.06
Monoisotopic Molecular Weight619.590345343
IUPAC Name(13Z)-N-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enamide
Traditional Name(13Z)-N-[(2S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,33,35,38-39,42-43H,3-16,19-32,34,36-37H2,1-2H3,(H,41,44)/b18-17-,35-33+/t38-,39?/m0/s1
InChI KeyYHMJTZZWEXBHQK-AEQXCJTNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassCeramides
Direct ParentCeramides
Alternative Parents
Substituents
  • 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
logP10.28ALOGPS
logP13.17ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity194.5 m³·mol⁻¹ChemAxon
Polarizability83.23 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, Positivesplash10-0ul0-0032029000-69d31c55337b93f8243eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1293033000-d0ef62df36bc331ab7d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-1292320000-59274f3092d796d4146dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000039000-219b325a04ca710327e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fz0-0049063000-131197e4486acffa98d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-7195000000-9fed7b09c391c0bb312cView 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