RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0111019
RefMet name	Treosulfan
Systematic name	2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate
Synonyms	PubChem Synonyms
Exact mass	278.013009 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H14O8S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	152795 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3
InChIKey	YCPOZVAOBBQLRI-WDSKDSINSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organosulfonic acids
Sub Class	Organosulfonic acids
Distribution of Treosulfan in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Treosulfan
External Links
Pubchem CID	9882105
ChEBI ID	82557
KEGG ID	C19557
HMDB ID	HMDB0042046
ChEMBL DB	CHEMBL455186
Drugbank DB	DB11678
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)