RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188047
RefMet name	Sulindac sulfide
Systematic name	2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylene]inden-1-yl]acetic acid
Synonyms	PubChem Synonyms
Exact mass	340.093330 (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	C20H17FO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206755 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LFWHFZJPXXOYNR-MFOYZWKCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C(CC(=O)O)c2cc(ccc2/C/1=C\c1ccc(cc1)SC)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 sulfide 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 sulfide
External Links
Pubchem CID	5352624
ChEBI ID	75408
HMDB ID	HMDB0060614
Chemspider ID	4509492
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)