Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37383
Common Name:	Kynurenic acid
Systematic Name:	4-oxo-1,4-dihydroquinoline-2-carboxylic acid
RefMet Name:	Kynurenic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.0426 (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:	C10H7NO3
InChIKey:	HCZHHEIFKROPDY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:	Quinoline carboxylic acids [C0002552]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Oc1cc([n]c2ccccc12)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:	3845
CHEBI ID:	18344
HMDB ID:	HMDB0000715
KEGG ID:	C01717
Chemspider ID:	3712
METLIN ID:	5683
BMRB ID:	bmse000410
MetaCyc ID:	KYNURENATE
NP-MRD ID(NMR):	NP0000852
Plant Metabolite Hub(Pmhub):	MS000000392

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	156.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.42 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.64
Molar Refractivity:	50.37
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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