Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49845
Common Name:	4-quinolinecarboxylic acid
Systematic Name:	quinoline-4-carboxylic acid
RefMet Name:	4-Quinolinecarboxylic acid
Synonyms:	cinchoninic acid [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:	VQMSRUREDGBWKT-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]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(ccn2)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10243
HMDB ID:	HMDB0257047
KEGG ID:	C06414
Natural Products Atlas ID:	NP013717
Plant Metabolite Hub(Pmhub):	MS000008019

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