RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156450
RefMet name	Niacinamide
Systematic name	pyridine-3-carboxamide
Synonyms	PubChem Synonyms
Exact mass	122.048013 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H6N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37778 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey	DFPAKSUCGFBDDF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(cnc1)C(=O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Distribution of Niacinamide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Niacinamide
External Links
Pubchem CID	936
ChEBI ID	17154
KEGG ID	C00153
HMDB ID	HMDB0001406
Chemspider ID	911
MetaCyc ID	NIACINAMIDE
EPA CompTox	DTXCID00929
PhytoHub DB	PHUB002556
Spectral data for Niacinamide standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Niacinamide

Rxn ID	KEGG Reaction	Enzyme
R00102	NAD+ + H2O <=> Nicotinamide + ADP-ribose	NAD+ glycohydrolase
R00119	NADP+ + Nicotinate <=> Nicotinamide + Nicotinic acid adenine dinucleotide phosphate	NADP+:nicotinate ADP-ribosyltransferase
R01269	S-Adenosyl-L-methionine + Nicotinamide + H+ <=> S-Adenosyl-L-homocysteine + 1-Methylnicotinamide	S-Adenosyl-L-methionine:nicotinamide N-methyltransferase
R01271	Nicotinamide D-ribonucleotide + Diphosphate <=> Nicotinamide + 5-Phospho-alpha-D-ribose 1-diphosphate	nicotinamide-D-ribonucleotide:diphosphate phospho-alpha-D-ribosyltransferase
R01273	Nicotinamide-beta-riboside + H2O <=> Nicotinamide + D-Ribose	N-ribosylnicotinamide ribohydrolase
R02294	Nicotinamide-beta-riboside + Orthophosphate <=> Nicotinamide + alpha-D-Ribose 1-phosphate	N-Ribosylnicotinamide:orthophosphate ribosyltransferase
R10633	NAD+ + Histone N6-acetyl-L-lysine + H2O <=> Nicotinamide + Histone-L-lysine + O-Acetyl-ADP-ribose + H+	NAD+ + Histone N6-acetyl-L-lysine + H2O <=> Nicotinamide + Histone-L-lysine + O-Acetyl-ADP-ribose + H+
R10634	NAD+ + Protein N6-acetyl-L-lysine + H2O <=> Nicotinamide + Protein lysine + O-Acetyl-ADP-ribose + H+	NAD+ + Protein N6-acetyl-L-lysine + H2O <=> Nicotinamide + Protein lysine + O-Acetyl-ADP-ribose + H+

Table of KEGG human pathways containing Niacinamide

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	7
hsa01100	Metabolic pathways	3