Metabolomics Structure Database

 
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:
Formula:C16H14N2O3S
InChIKey:LNPDTQAFDNKSHK-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzenesulfonamides [C0000031]
ClassyFire direct parent:Benzenesulfonamides [C0000031]
SMILES:Cc1o[n]c(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1
Studies:Available studies (via RefMet name)

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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

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