metabolite

Showing entry for Nicotinamide-N-oxide

Identification

PhytoHub ID
PHUB002559
Name
Nicotinamide-N-oxide
Systematic Name
nicotinamide-N-oxide
Synonyms
  • 1-Oxide-(8ci)-nicotinamide
  • 1-Oxide-3-pyridinecarboxamide
  • 1-Oxide-nicotinamide
  • 1-oxo-1Λ⁵-pyridine-3-carboximidate
  • 1-Oxy-nicotinamide
  • Nicotinamide 1-oxide
  • Nicotinamide N1-oxide
CAS Number
1986-81-8
Average Mass
138.126
Monoisotopic Mass
138.042927441
Chemical Formula
C6H6N2O2
IUPAC Name
3-carbamoylpyridin-1-ium-1-olate
InChI Key
USSFUVKEHXDAPM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
SMILES
NC(=O)C1=C[N+]([O-])=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.66e+00 g/l
LogS (ALOGPS)
-1.58
LogP (ALOGPS)
-1.08
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
70.02999999999999
Refractivity
36.2918
Polarizability
12.70379362511638
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.6368319407176661
pKa (strongest acidic)
12.328672584543126
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
Alkaloid metabolites
Sub-class
Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Nicotinamide-N-oxideN-containing compound metabolitesAlkaloid metabolitesPurines and pyrimidines (parent, host and microbial metabolites)Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c90ecde2662af2b1c3412017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002s-9400000000-b790948a06b72ff51ca62017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9100000000-4b23fbf313e902a9822b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-11fc9d3b70e386ed9c272017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-05a167832ffbbeb9e5152017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-8900000000-b66c96207c87c2e4d83e2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-77e9b6ee9f303c0ee0322021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-100a-9400000000-b5c3b98e54a7a808fe6f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-dfdd892a72902816587e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a17c3f84530444f730d72021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-f30b4ed79b4ba9f1d8952021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-9100000000-f3304098a42ed972fd2f2021-09-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Nicotinamide-N-oxide Nicotinamide-N-oxidehumanurineunchangedNot AvailableNot Available<1%C6H6N2O2138.042927441 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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