metabolite

Showing entry for N-Methyl-4-pyridone-5-carboxamide

Identification

PhytoHub ID
PHUB002557
Name
N-Methyl-4-pyridone-5-carboxamide
Systematic Name
N-Methyl-4-pyridone-5-carboxamide
Synonyms
  • 1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide
  • 1-Methyl-4-pyridone-3-carboximide
  • 1-Methyl-4-pyridone-5-carboxamide
  • 1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide
  • 3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone
  • 3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-
  • 5-Aminocarbonyl-1-methyl-4(1H)-pyridone
  • N-methyl-4-pyridone-3-carboxamide
  • n-methyl-4-pyridone-5-carboxamide
  • N'-Methyl-4-pyridone-5-carboxamide
  • N'-Methyl-4-pyridone-5-carboxamide
  • N1-Methyl-4-pyridone-5-carboxamide
CAS Number
769-49-3
Average Mass
152.153
Monoisotopic Mass
152.058577506
Chemical Formula
C7H8N2O2
IUPAC Name
1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
InChI Key
KTLRWTOPTKGYQY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)
SMILES
CN1C=CC(=O)C(=C1)C(N)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.15e+02 g/l
LogS (ALOGPS)
-0.12
LogP (ALOGPS)
-1.02
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
63.4
Refractivity
40.807599999999994
Polarizability
14.701437263061488
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.101877609805792
pKa (strongest acidic)
15.726987756581185
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee pyrimidinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
N-Methyl-4-pyridone-5-carboxamideN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9200000000-1cb822771a6ad4a055752021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udr-0900000000-1d0361e9faeabeb712622021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6f959701aa7326eb0c632021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0udr-0900000000-208827e4de225e9d8d632021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f55ef59743379eae48ba2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9200000000-ae1cfccb1887632aa1472021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-63099c0a130f1a93fd192021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-081f0ec3c9d46b1b3bd82021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9200000000-050f4f2282bac4a4ede92021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-39816589e8ae9e5f86042021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-584bee8b1d116d28ad722016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-0900000000-9b1ca159ad8a687a64492016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9500000000-8c23a4085269713574de2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-fdc0b46552431f575ba62016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-2900000000-280bfbe85df4a0da08942016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-9200000000-ca4c67126b692467c9ee2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-7d7c2fb30321be106dba2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-5da27f9f442b311a97fc2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9500000000-02d654c5564e7e65df732021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-222319115ca49603e9d02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-2682511e81f9b8e4a1012021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9200000000-ecbc5d1685a2efb1bb502021-09-23View Spectrum

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Coffee pyrimidinesCoffeeCoffee and coffee products PublicationsShow
N-Methyl-4-pyridone-5-carboxamideCoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
N-Methyl-4-pyridone-5-carboxamide N-Methyl-4-pyridone-5-carboxamidehumanurineunchangedNot AvailableNot Available<1%C7H8N2O2152.058577506 Publications
Coffee pyrimidines N-Methyl-4-pyridone-5-carboxamidehumanplasma, urinehost metabolism5h-8h0.5-2µmol/L5-10%C7H8N2O2152.058577506 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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