RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009955
RefMet name	Sulfoacetaldehyde
Systematic name	2-oxoethanesulfonic acid
Synonyms	PubChem Synonyms
Exact mass	123.983032 (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	C2H4O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51015 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)
InChIKey	JTJIXCMSHWPJJE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=O)CS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Sulfonic acids
Sub Class	Sulfonic acids
Distribution of Sulfoacetaldehyde 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 Sulfoacetaldehyde
External Links
Pubchem CID	160226
ChEBI ID	17717
KEGG ID	C00593
EPA CompTox	DTXCID60108955
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)