Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53237
Common Name:	Isoprothiolane sulfoxide
Systematic Name:	di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate
RefMet Name:	Isoprothiolane sulfoxide
Synonyms:	2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate; Isoprothiolane sulfoxide; Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide; bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide; diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate [PubChem Synonyms]
Exact Mass:	306.0596 (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:	C12H18O5S2
InChIKey:	ZFQQZUBSEINSSR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Dicarboxylic acids and derivatives [C0000346]
ClassyFire direct parent:	Dicarboxylic acids and derivatives [C0000346]
SMILES:	CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	93275
CHEBI ID:	6048
Plant Metabolite Hub(Pmhub):	MS000022126

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