RefMet Compound Details

MW structure	37821 (View MW Metabolite Database details)
RefMet name	Nicotinic acid
Systematic name	pyridine-3-carboxylic acid
SMILES	c1cc(cnc1)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Alkaloids
Main Class	Nicotinic acid alkaloids
Sub Class	Pyridine alkaloids
Pubchem CID	938
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)
R10046	Nicotinate D-ribonucleoside + H2O <=> Nicotinate + D-Ribose	nicotinate D-ribonucleoside ribohydrolase
R02295	Nicotinate D-ribonucleoside + Orthophosphate <=> Nicotinate + alpha-D-Ribose 1-phosphate + H+	Nicotinate D-ribonucleoside:orthophosphate ribosyltransferase

Table of KEGG human pathways containing Nicotinic acid

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