precursor metabolite

Showing entry for N-Methylpyridinium

Identification

PhytoHub ID
PHUB002554
Name
N-Methylpyridinium
Systematic Name
N-Methylpyridinium
Synonyms
  • 1-Methylpyridinium
  • 1-Methylpyridinium chloride
  • 1-Methylpyridinium iodide
  • 1-Methylpyridinium mu-iodotetraiododimercurate (1-)
  • N-Methylpyridinium
CAS Number
694-56-4
Average Mass
94.136
Monoisotopic Mass
94.065125682
Chemical Formula
C6H8N
IUPAC Name
1-methylpyridin-1-ium
InChI Key
PQBAWAQIRZIWIV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
SMILES
C[N+]1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.37e-01 g/l
LogS (ALOGPS)
-2.98
LogP (ALOGPS)
-3.66
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
3.88
Refractivity
30.0565
Polarizability
10.735441955631517
Formal Charge
1
Physiological Charge
1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Miscellaneous N-containing compounds

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Miscellaneous N-containing compound metabolites
Metabolite Sub-class
Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
N-MethylpyridiniumN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Pyridines and derivatives
Super-class
Organoheterocyclic compounds
Sub-class
Methylpyridines
Direct Parent Name
N-methylpyridinium compounds
Alternative Parent Names
["Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic cations", "Organonitrogen compounds", "Organopnictogen compounds", "Pyridinium derivatives"]
External Descriptor Annotations
["a small molecule", "methylpyridines"]
Substituent Names
["Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hydrocarbon derivative", "N-methylpyridinium", "Organic cation", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyridinium"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5589b8222789427c2a352019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-f49f9c7ed7757bce52192019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-5491e35cf5c1fa44211c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-6084bf34f359c4b44fa92021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-ddd48e9d68a7ccfbd3d02021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-5a9f51ae8c7fc25902df2021-09-25View Spectrum

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
N-MethylpyridiniumCoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
N-Methylpyridinium N-Methylpyridiniumhumanplasma, urineunchanged5h-8h0.5-2µmol/L10-30%C6H8N94.065125682 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
N-Methylpyridinium N-MethylpyridiniumAgeNot studied
N-Methylpyridinium N-MethylpyridiniumBmiNot studied
N-Methylpyridinium N-MethylpyridiniumEthnicityNot studied
N-Methylpyridinium N-MethylpyridiniumGenotypeNot studied
N-Methylpyridinium N-MethylpyridiniumHealth_statusNot studied
N-Methylpyridinium N-MethylpyridiniumMicrobiotaNot studied
N-Methylpyridinium N-MethylpyridiniumSexNot studied
N-Methylpyridinium N-MethylpyridiniumSmokingNot studied
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