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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.610162607);(38.01510062,1.615606078);(39.02292522,2.096351736);(50.01510062,1.164285512);(51.01034922,1.073183813);(51.02292522,1.881957167);(52.01817382,1.11441106);(52.03074982,1.265095579);(63.02292522,1.3110794);(64.03074982,1.648079832);(65.02599842,1.392525173);(65.03857442,1.649353066);(67.04164762,1.703721914);(68.04947222,1.167137161);(77.02599842,1.648452846);(78.03382302,3.035718973);(93.05729682,51.87506964);(94.06037171,3.729305208)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.610162607);(38.01510062,1.615606078);(39.02292522,2.096351736);(50.01510062,1.164285512);(51.01034922,1.073183813);(51.02292522,1.881957167);(52.01817382,1.11441106);(52.03074982,1.265095579);(63.02292522,1.3110794);(64.03074982,1.648079832);(65.02599842,1.392525173);(65.03857442,1.649353066);(67.04164762,1.703721914);(68.04947222,1.167137161);(77.02599842,1.648452846);(78.03382302,3.035718973);(93.05729682,51.87506964);(94.06037171,3.729305208)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(15.02292652,1.277235773);(54.03382555,0.2154930622);(63.02292652,0.3704613294);(65.03857658,1.948357448);(67.05422664,1.904385992);(94.06512568,93.57652893)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03857658,3.013816519);(51.02292652,4.04412687);(53.03857658,3.029465108);(65.03857658,6.584898657);(67.05422664,11.6973245);(94.06512568,61.65735929)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(15.02292652,5.769956089);(25.00727645,4.14640241);(39.02292652,14.19944009);(41.03857658,4.174426847);(49.00727645,4.320135247);(51.02292652,9.725985408);(63.02292652,8.467621515);(65.03857658,14.60847496);(67.05422664,18.19268748)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(39.02293,48.9);(42.03383,31.64);(51.02293,21.47);(63.02293,15.34);(65.03858,37.08);(67.05423,12.69);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(39.02293,34.25);(42.03383,21.25);(53.03858,12.25);(65.03858,38.01);(67.05423,12.14);(68.04948,11.53);(68.04948,11.53);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,22.34);(41.03858,20.25);(42.03383,30.57);(51.02293,27.45);(53.03858,42.74);(65.03858,64.33);(68.04948,100.0);(68.04948,100.0);(94.06513,27.95);(94.06513,27.95);(94.06513,27.95);(94.06513,27.95)

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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