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]
Massbank 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)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	299.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.98 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.59
Molar Refractivity:	90.16
Fraction sp3 Carbons:	0.12
sp3 Carbons:	2

Human Pathway links:

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