Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37458
Common Name:	Quinaldic acid
Systematic Name:	quinoline-2-carboxylic acid
RefMet Name:	Quinaldic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	173.0477 (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:	C10H7NO2
InChIKey:	LOAUVZALPPNFOQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinoline carboxylic acids
ClassyFire direct parent:	Quinoline carboxylic acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)ccc(C(=O)O)n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7124
CHEBI ID:	18386
HMDB ID:	HMDB0000842
KEGG ID:	C06325
Chemspider ID:	6857
NP-MRD ID(NMR):	NP0001217
Plant Metabolite Hub(Pmhub):	MS000000996

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