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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2019-07-23 05:44:50 UTC
HMDB IDHMDB0001267
Secondary Accession Numbers
  • HMDB01267
Metabolite Identification
Common Name4-Oxo-4-(3-pyridyl)-butanamide
Description4-Oxo-4-(3-pyridyl)-butanamide, also known as 4-(3-pyridyl)-4-oxobutyramide or POBAM, 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 is a strong basic compound (based on its pKa).
Structure
Data?1563860690
Synonyms
ValueSource
4-(3-Pyridyl)-4-oxobutyramideHMDB
POBAMHMDB
4-oxo-4-(Pyridin-3-yl)butanimidateHMDB
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
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP-0.45ALOGPS
logP-0.67ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.5ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4900000000-fca086f20b800603ae03JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0900000000-01a52ea89a85a2079640JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1900000000-b1e5ab7bb6c0dafba12eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-bced671069cb9f33d2c8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-8e5b87f8c01e7c9f1712JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-6ead6a151969f35cfe77JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c66af7319e42c761ee8bJSpectraViewer
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
FoodDB 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 IDNot Available
Food Biomarker OntologyNot Available
VMH 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 ]