Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38701
Common Name:	Celecoxib
Systematic Name:	4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
RefMet Name:	Celecoxib
Synonyms:	[PubChem Synonyms]
Exact Mass:	381.0759 (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:	C17H14F3N3O2S
InChIKey:	RZEKVGVHFLEQIL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Pyrazoles [C0000087]
ClassyFire direct parent:	Phenylpyrazoles [C0002019]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2662
CHEBI ID:	41423
HMDB ID:	HMDB0005014
KEGG ID:	C07589
Chemspider ID:	2562
EPA CompTox DB:	DTXCID502777
Plant Metabolite Hub(Pmhub):	MS000003491

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