RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0113333
RefMet name	Glycerone sulfate
Systematic name	3-hydroxy-2-oxopropyl hydrogen sulfate
Synonyms	PubChem Synonyms
Exact mass	169.988512 (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	C3H6O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51500 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)
InChIKey	ZHFQGMZFDJMJMH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=O)COS(=O)(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organic sulfuric acids
Sub Class	Sulfuric acid esters
Distribution of Glycerone sulfate 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 Glycerone sulfate
External Links
Pubchem CID	439751
ChEBI ID	27894
KEGG ID	C02543
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)