RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187658
RefMet name	Sulindac sulfone
Systematic name	{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid
Synonyms	PubChem Synonyms
Exact mass	372.083158 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H17FO4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	63239 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	MVGSNCBCUWPVDA-MFOYZWKCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C(CC(=O)O)c2cc(ccc2/C/1=C\c1ccc(cc1)S(=O)(=O)C)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Indanes
Sub Class	Indanes
Distribution of Sulindac sulfone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Sulindac sulfone
External Links
Pubchem CID	5472495
ChEBI ID	64212
EPA CompTox	DTXCID10810233
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)