Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45092
Common Name:	Isoprothiolane
Systematic Name:	1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioate
RefMet Name:	Isoprothiolane
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.0646 (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:	C12H18O4S2
InChIKey:	UFHLMYOGRXOCSL-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]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	39681
CHEBI ID:	6047
HMDB ID:	HMDB0031779
KEGG ID:	C11111
Chemspider ID:	36283
EPA CompTox DB:	DTXCID7031878
Plant Metabolite Hub(Pmhub):	MS000009853

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