Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52307
Common Name:	(4R,5R)-1,2-dithiane-4,5-diol
Systematic Name:	(4R,5R)-dithiane-4,5-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	151.9966 (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:	C4H8O2S2
InChIKey:	YPGMOWHXEQDBBV-IMJSIDKUSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dithianes [C0001863]
ClassyFire subclass:	Dithianes [C0001863]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1[C@@H]([C@H](CSS1)O)O
Studies:	-

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External database links:

PubChem CID:	439407
CHEBI ID:	42147
HMDB ID:	HMDB0059664
MetaCyc ID:	OXIDIZED-DITHIOTHREITOL
Plant Metabolite Hub(Pmhub):	MS000017105

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