Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43618
Common Name:	Niflumic Acid
Systematic Name:	2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
RefMet Name:	Niflumic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.0616 (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:	C13H9F3N2O2
InChIKey:	JZFPYUNJRRFVQU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Trifluoromethylbenzenes [C0004551]
ClassyFire direct parent:	Trifluoromethylbenzenes [C0004551]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)Nc1c(cccn1)C(=O)O)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4488
CHEBI ID:	34888
HMDB ID:	HMDB0015573
KEGG ID:	C13698
Chemspider ID:	4333
Plant Metabolite Hub(Pmhub):	MS000001837

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