Showing metabocard for Imidazolone (BMDB0004363)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:20 UTC
Update Date2020-05-11 20:31:02 UTC
BMDB IDBMDB0004363
Secondary Accession Numbers
  • BMDB04363
Metabolite Identification
Common NameImidazolone
DescriptionImidazolone belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. In cattle, imidazolone is involved in the metabolic pathway called the histidine metabolism pathway. Based on a literature review a significant number of articles have been published on Imidazolone.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-ImidazoloneChEBI
Imidazol-4-oneChEBI
ImidazoloneChEBI
1-Imidazolin-5-oneHMDB
1H-Imidazol-5(4H)-oneHMDB
2-Imidazolin-4-oneHMDB
2-Imidazolin-5-oneHMDB
3,5-Dihydro-4H-imidazol-4-oneHMDB
Chemical FormulaC3H4N2O
Average Molecular Weight84.0767
Monoisotopic Molecular Weight84.03236276
IUPAC Name4,5-dihydro-1H-imidazol-5-one
Traditional Nameimidazol-4-one
CAS Registry NumberNot Available
SMILES
O=C1CN=CN1
InChI Identifier
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)
InChI KeyCAAMSDWKXXPUJR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Imidazolinone
  • 2-imidazoline
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-1.2ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)13.39ChemAxon
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.94 m³·mol⁻¹ChemAxon
Polarizability7.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
NeuronExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004363
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023367
KNApSAcK IDNot Available
Chemspider ID490
KEGG Compound IDC06195
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkImidazoline
METLIN ID7054
PubChem Compound504
PDB IDNot Available
ChEBI ID28470
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available