metabolite

Showing entry for N-Methylnicotinamide

Identification

PhytoHub ID
PHUB002555
Name
N-Methylnicotinamide
Systematic Name
N-Methylnicotinamide
Synonyms
  • 3-(Methylcarbamoyl)pyridine
  • 3-(N-Methylcarbamoyl)pyridine
  • N-Methyl nicotineamide
  • N-Methyl-3-pyridinecarboxamide
  • N-methylpyridine-3-carboxamide
  • Nicotinic acid methylamide
CAS Number
114-33-0
Average Mass
136.154
Monoisotopic Mass
136.063662886
Chemical Formula
C7H8N2O
IUPAC Name
N-methylpyridine-3-carboxamide
InChI Key
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
SMILES
CNC(=O)C1=CC=CN=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.86e+01 g/l
LogS (ALOGPS)
-0.87
LogP (ALOGPS)
-0.21
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
41.99
Refractivity
37.876200000000004
Polarizability
13.871444653571341
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
3.6226282895542377
pKa (strongest acidic)
13.749769804133647
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 compound metabolites
Class
Miscellaneous N-containing compound metabolites
Sub-class
Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee pyrimidinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
N-MethylnicotinamideN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedShow Food Phytochemical
NicotinamideN-containing compoundsMiscellaneous N-containing compoundsNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-8e4f49b47197c2f4950a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-2152d45cdd5d4a662a0d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9000000000-56e1f859bab88518e2342021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-9ca26f496c6a3a243dd02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9000000000-b8d9c720208f33d565542021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-0c8c3a9a6ea309d68dcd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-388b45f56c914aef2c662021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000000-5a24140875f7746c8f252021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-9000000000-9e2091f72eb24ecdce6c2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-dfdfbb6805540661146c2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-a85e482755a0e7a2fbbb2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9100000000-c695203a7da9f4d2ee3e2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-0ccdb864a51adc6731d72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-3900000000-aa587304320e04d3f4ef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-458b5a3c154373324d862016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-9600000000-8c19f57e019ee89463af2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-c2850ce6846335b0374d2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d55af7b467802be46f892021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f77bf0c7af614dc227052021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06sr-9800000000-642378e25bf582bc8ff22021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-01d687f29b752dd7b2932021-09-24View 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-MethylnicotinamideCoffeeCoffee and coffee products PublicationsShow
NicotinamideCoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
N-Methylnicotinamide N-MethylnicotinamidehumanurineunchangedNot AvailableNot Available1-5%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Coffee pyrimidines N-Methylnicotinamidehumanplasma, urinehost metabolism3h-5h0.5-2µmol/L10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Nicotinamide N-Methylnicotinamidehumanserum, urinehost metabolism1h-3hNot Available10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
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