Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37151
Common Name:	Quinolinic acid
Systematic Name:	pyridine-2,3-dicarboxylic acid
RefMet Name:	Quinolinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.0219 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H5NO4
InChIKey:	GJAWHXHKYYXBSV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Pyridinecarboxylic acids [C0002414]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(C(=O)O)nc1)C(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1066
CHEBI ID:	16675
HMDB ID:	HMDB0000232
KEGG ID:	C03722
Chemspider ID:	1037
METLIN ID:	330
BMRB ID:	bmse000219
MetaCyc ID:	QUINOLINATE
Natural Products Atlas ID:	NP006620
NP-MRD ID(NMR):	NP0001076
EPA CompTox DB:	DTXCID6021327
Plant Metabolite Hub(Pmhub):	MS000000894

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	139.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	87.49 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	0.48
Molar Refractivity:	38.16
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y