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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:34 UTC
HMDB IDHMDB0001267
Secondary Accession Numbers
  • HMDB01267
Metabolite Identification
Common Name4-Oxo-4-(3-pyridyl)-butanamide
Description4-Oxo-4-(3-pyridyl)-butanamide belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Oxo-4-(3-pyridyl)-butanamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-oxo-4-(3-pyridyl)-butanamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Oxo-4-(3-pyridyl)-butanamide.
Structure
Thumb
Synonyms
ValueSource
4-(3-Pyridyl)-4-oxobutyramideHMDB, MeSH
POBAMHMDB, MeSH
4-oxo-4-(Pyridin-3-yl)butanimidateGenerator, HMDB
Chemical FormulaC9H10N2O2
Average Molecular Weight178.1879
Monoisotopic Molecular Weight178.074227574
IUPAC Name4-oxo-4-(pyridin-3-yl)butanamide
Traditional Name4-oxo-4-(3-pyridyl)-butanamide
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13)
InChI KeyDJEKVKGYYASXCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Fatty amide
  • Fatty acyl
  • Pyridine
  • Heteroaromatic compound
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDFDB022521
KNApSAcK IDNot Available
Chemspider ID422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6122
PubChem Compound435
PDB IDNot Available
ChEBI ID166502
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Eldirdiri N, Ulgen M, Jacob P 3rd, Gorrod JW: The in vitro metabolism of norcotinine and related biotransformation products by microsomal preparations. Eur J Drug Metab Pharmacokinet. 1997 Oct-Dec;22(4):385-90. [PubMed:9512938 ]
  2. BOWMAN ER, McKENNIS H Jr: Studies on the metabolism of (-)-cotinine in the human. J Pharmacol Exp Ther. 1962 Mar;135:306-11. [PubMed:13872096 ]