RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135916
RefMet name	Quinolinic acid
Systematic name	pyridine-2,3-dicarboxylic acid
Synonyms	PubChem Synonyms
Exact mass	167.021859 (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	C7H5NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37151 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey	GJAWHXHKYYXBSV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(C(=O)O)nc1)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 Quinolinic 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 Quinolinic acid
External Links
Pubchem CID	1066
ChEBI ID	16675
KEGG ID	C03722
HMDB ID	HMDB0000232
Chemspider ID	1037
MetaCyc ID	QUINOLINATE
EPA CompTox	DTXCID6021327
NPAtlas DB	NP006620
Spectral data for Quinolinic 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 Quinolinic acid

Rxn ID	KEGG Reaction	Enzyme
R03348	Nicotinate D-ribonucleotide + Diphosphate + CO2 <=> Quinolinate + 5-Phospho-alpha-D-ribose 1-diphosphate	Nicotinate-nucleotide:pyrophosphate phosphoribosyltransferase (carboxylating)

Table of KEGG human pathways containing Quinolinic acid

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	1