Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38715
Common Name:	Valdecoxib
Systematic Name:	4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide
RefMet Name:	Valdecoxib
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.0725 (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:	C16H14N2O3S
InChIKey:	LNPDTQAFDNKSHK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzenesulfonamides
ClassyFire direct parent:	Benzenesulfonamides
SMILES:	Cc1c(c2ccc(cc2)S(=O)(=O)N)c(c2ccccc2)no1
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:	119607
CHEBI ID:	63634
HMDB ID:	HMDB0005033
Chemspider ID:	106796
EPA CompTox DB:	DTXCID4024226
Plant Metabolite Hub(Pmhub):	MS000001518

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	261.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.19 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.05
Molar Refractivity:	83.53
Fraction sp3 Carbons:	0.06
sp3 Carbons:	1

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.