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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:28 UTC
Update Date2022-03-07 02:52:13 UTC
HMDB IDHMDB0029613
Secondary Accession Numbers
  • HMDB29613
Metabolite Identification
Common Name9-Azabicyclo[3.3.1]nonan-3-one
Description9-Azabicyclo[3.3.1]nonan-3-one belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. 9-Azabicyclo[3.3.1]nonan-3-one has been detected, but not quantified in, fruits and pomegranates (Punica granatum). This could make 9-azabicyclo[3.3.1]nonan-3-one a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 9-Azabicyclo[3.3.1]nonan-3-one.
Structure
Thumb
Synonyms
ValueSource
9-azabicyclo(3.3.1)Nonan-3-oneHMDB
alpha-Phosphinylbenzyl alcoholHMDB
GranatonineHMDB
Norgranatan-3-oneHMDB
NorpseudopelletierineHMDB
Chemical FormulaC8H13NO
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
IUPAC Name9-azabicyclo[3.3.1]nonan-3-one
Traditional Name9-azabicyclo[3.3.1]nonan-3-one
CAS Registry Number4390-39-0
SMILES
O=C1CC2CCCC(C1)N2
InChI Identifier
InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2
InChI KeyJIYPUEZSSJAXBO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Piperidinone
  • Ketone
  • Cyclic ketone
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point123 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility210800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000781
KNApSAcK IDC00055082
Chemspider ID128569
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145745
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1810611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .