RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118240
RefMet name	Dithioerythritol
Systematic name	(2R,3S)-1,4-disulfanylbutane-2,3-diol
Synonyms	PubChem Synonyms
Exact mass	154.012221 (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	C4H10O2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50922 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
InChIKey	VHJLVAABSRFDPM-ZXZARUISSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]([C@@H](CS)O)O)S Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar alcohols
Distribution of Dithioerythritol 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 Dithioerythritol
External Links
Pubchem CID	439352
ChEBI ID	17456
KEGG ID	C00950
HMDB ID	HMDB0251493
MetaCyc ID	DITHIOERYTHRITOL
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)