RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109649
RefMet name	Sulfoacetic acid
Systematic name	sulfoacetic acid
Synonyms	PubChem Synonyms
Exact mass	139.977944 (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	C2H4O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52548 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
InChIKey	AGGIJOLULBJGTQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=O)O)S(=O)(=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 Sulfoacetic acid 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 Sulfoacetic acid
External Links
Pubchem CID	31257
ChEBI ID	50519
KEGG ID	C14179
HMDB ID	HMDB0258590
Spectral data for Sulfoacetic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)