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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:12 UTC
Update Date2019-01-11 19:49:40 UTC
HMDB IDHMDB0035170
Secondary Accession Numbers
  • HMDB35170
Metabolite Identification
Common Name1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
Description1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) is a metabolite of 1,1'-Dimethyl-4,4'-bipyridinium(2+) FZK09-A produced by plant residue microorganisms and rat liver homogenates, also formed by photolysi
Structure
Data?1547236180
SynonymsNot Available
Chemical FormulaC12H13N2O
Average Molecular Weight201.2444
Monoisotopic Molecular Weight201.102788048
IUPAC Name1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium
Traditional Name1-methyl-4-(1-methyl-2-oxopyridin-4-yl)pyridin-1-ium
CAS Registry NumberNot Available
SMILES
CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1
InChI Identifier
InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1
InChI KeyJJAUDUMTDBMCJW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • Pyridinone
  • Dihydropyridine
  • Pyridinium
  • Hydropyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point280 - 290 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP-3.1ALOGPS
logP-3.4ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability22.46 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0udi-0950000000-5a37838639315327e1c5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-2fdee8868a234f1800f8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0590000000-4b35e08aa3003e1cfe1dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053b-2900000000-d7ec8eada1213f53c503JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1090000000-05e5eb1edf68aecc8fa0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-36537324e5bb86aa5fa6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053s-4900000000-8a10a2ffc98dbfd59bbcJSpectraViewer | MoNA
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
FoodDB IDFDB013810
KNApSAcK IDNot Available
Chemspider ID158180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181860
PDB IDNot Available
ChEBI IDNot Available
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.. .