RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0014052
RefMet name	(Dimethylsulfonio)acetate
Systematic name	(dimethylsulfonio)acetate
Synonyms	PubChem Synonyms
Exact mass	120.024502 (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	C4H8O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50513 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
InChIKey	PSBDWGZCVUAZQS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[S+](C)CC(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of (Dimethylsulfonio)acetate 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 (Dimethylsulfonio)acetate
External Links
Pubchem CID	160765
ChEBI ID	16471
KEGG ID	C03392
HMDB ID	HMDB0258591
MetaCyc ID	DIMETHYLSULFONIOACETATE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)