Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C17H14O4S
InChIKey:	RZJQGNCSTQAWON-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Stilbenes
SMILES:	CS(=O)(=O)c1ccc(cc1)C1COC(=O)C=1c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	276.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	62.51 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.92
Molar Refractivity:	84.30
Fraction sp3 Carbons:	0.12
sp3 Carbons:	2

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