RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156700
RefMet name	Nicotinic acid
Systematic name	pyridine-3-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	123.032029 (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	C6H5NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37821 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey	PVNIIMVLHYAWGP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(cnc1)C(=O)O 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 Nicotinic acid 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 Nicotinic acid
External Links
Pubchem CID	938
ChEBI ID	15940
KEGG ID	C00253
HMDB ID	HMDB0001488
Chemspider ID	913
MetaCyc ID	NIACINE
EPA CompTox	DTXCID10932
PhytoHub DB	PHUB002515
Spectral data for Nicotinic acid 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 Nicotinic acid

Rxn ID	KEGG Reaction	Enzyme
R01724	Nicotinate D-ribonucleotide + Diphosphate + ADP + Orthophosphate <=> Nicotinate + 5-Phospho-alpha-D-ribose 1-diphosphate + ATP + H2O + H+	5-phospho-alpha-D-ribose 1-diphosphate:nicotinate ligase (ADP, diphosphate-forming)
R02295	Nicotinate D-ribonucleoside + Orthophosphate <=> Nicotinate + alpha-D-Ribose 1-phosphate + H+	Nicotinate D-ribonucleoside:orthophosphate ribosyltransferase
R10046	Nicotinate D-ribonucleoside + H2O <=> Nicotinate + D-Ribose	nicotinate D-ribonucleoside ribohydrolase

Table of KEGG human pathways containing Nicotinic acid

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	2
hsa01100	Metabolic pathways	1