RefMet Compound Details

RefMet ID	RM0135916
MW structure	37151 (View MW Metabolite Database details)
RefMet name	Quinolinic acid
Systematic name	pyridine-2,3-dicarboxylic acid
SMILES	c1cc(c(C(=O)O)nc1)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Pubchem CID	1066
ChEBI ID	16675
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