Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152795
Common Name:	Treosulfan
Systematic Name:	(2S,3S)-2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate
RefMet Name:	Treosulfan
Synonyms:	DIHYDROXYBUSULFAN; OVASTAT [PubChem Synonyms]
Exact Mass:	278.0130 (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:	C6H14O8S2
InChIKey:	YCPOZVAOBBQLRI-WDSKDSINSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfonic acids and derivatives
ClassyFire subclass:	Organosulfonic acids and derivatives
ClassyFire direct parent:	Organosulfonic acid esters
SMILES:	CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9882105
CHEBI ID:	82557
HMDB ID:	HMDB0042046
Drugbank ID:	DB11678
CHEMBL ID:	CHEMBL455186
Plant Metabolite Hub(Pmhub):	MS000027255

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.