Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206755
Common Name:	Sulindac sulfide
Systematic Name:	2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylene]inden-1-yl]acetic acid
RefMet Name:	Sulindac sulfide
Synonyms:	(Z)-Sulindac sulfide [PubChem Synonyms]
Exact Mass:	340.0933 (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:	C20H17FO2S
InChIKey:	LFWHFZJPXXOYNR-MFOYZWKCSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indenes and isoindenes
ClassyFire direct parent:	Indenes and isoindenes
SMILES:	CC1=C(CC(=O)O)c2cc(ccc2/C/1=Cc1ccc(cc1)SC)F
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5352624
CHEBI ID:	75408
HMDB ID:	HMDB0060614
Chemspider ID:	4509492

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.