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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:11:14 UTC
Update Date2023-02-21 17:27:04 UTC
HMDB IDHMDB0039657
Secondary Accession Numbers
  • HMDB39657
Metabolite Identification
Common Name1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one
Description1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one has been detected, but not quantified in, alcoholic beverages. This could make 1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one.
Structure
Thumb
Synonyms
ValueSource
1,2,3,4,5,6-hexahydro-7H-1-Pyrindin-7-one, 12ciHMDB
Chemical FormulaC8H11NO
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
IUPAC Name1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
Traditional Name1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one
CAS Registry Number104704-30-5
SMILES
O=C1CCC2=C1NCCC2
InChI Identifier
InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2
InChI KeyJOAMMKKZSZEDHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point68 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility50910 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 IDFDB019286
KNApSAcK IDNot Available
Chemspider ID4934350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428973
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879151
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.. .