Metabolomics Structure Database

 
MW REGNO: 53413
Common Name:Rofecoxib
Systematic Name:4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one
RefMet Name:Rofecoxib
Synonyms:3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone; Ceoxx; Rofecoxib; Vioxx [PubChem Synonyms]
Exact Mass:
314.0613 (neutral)    Calculate m/z:
Formula:C17H14O4S
InChIKey:RZJQGNCSTQAWON-UHFFFAOYSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Stilbenes [C0000253]
ClassyFire subclass:Stilbenes [C0000253]
ClassyFire direct parent:Aromatic heteromonocyclic compounds
MoNA MS spectra:View MS spectra
SMILES:CS(=O)(=O)c1ccc(cc1)C1=C(c2ccccc2)C(=O)OC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5090
CHEBI ID:8887
HMDB ID:HMDB0061179
KEGG ID:C07590
EPA CompTox DB:DTXCID903567
Plant Metabolite Hub(Pmhub):MS000001702

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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