Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42934
Common Name:	Sulindac
Systematic Name:	2-[(1Z)-5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid
RefMet Name:	Sulindac
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.0882 (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:	C20H17FO3S
InChIKey:	MLKXDPUZXIRXEP-MFOYZWKCSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Indenes and isoindenes [C0000021]
ClassyFire subclass:	Indenes and isoindenes [C0000021]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC1=C(CC(=O)O)c2cc(ccc2/C/1=Cc1ccc(cc1)S(=O)C)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1548887
CHEBI ID:	9352
HMDB ID:	HMDB0014743
KEGG ID:	C01531
Chemspider ID:	1265915
EPA CompTox DB:	DTXCID50810151
Plant Metabolite Hub(Pmhub):	MS000004551

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