Showing metabocard for Docosanamide (BMDB0000583)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:33:10 UTC
Update Date2020-04-22 15:04:17 UTC
BMDB IDBMDB0000583
Secondary Accession Numbers
  • BMDB00583
Metabolite Identification
Common NameDocosanamide
DescriptionDocosanamide, also known as behenamide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, docosanamide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Docosanamide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BehenamideHMDB
Behenic acid amideHMDB
Behenic amideHMDB
BehenylamideHMDB
Chemical FormulaC22H45NO
Average Molecular Weight339.5988
Monoisotopic Molecular Weight339.350115067
IUPAC Namedocosanamide
Traditional Namebehenamide
CAS Registry Number3061-75-4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(N)=O
InChI Identifier
InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)
InChI KeyORAWFNKFUWGRJG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point110 - 113 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.15ALOGPS
logP8.12ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)16.88ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity106.51 m³·mol⁻¹ChemAxon
Polarizability47.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000583
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022129
KNApSAcK IDNot Available
Chemspider ID68940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5565
PubChem Compound76468
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceLong-chain aliphatic amides. (1963), 3 pp. GB 939378 19631016 CAN 60:30544 AN 1964:30544
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available