RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118151
RefMet name	Thioglycolic acid
Systematic name	sulfanylacetic acid
Synonyms	PubChem Synonyms
Exact mass	91.993202 (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	C2H4O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51986 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
InChIKey	CWERGRDVMFNCDR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(=O)O)S Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of Thioglycolic 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 Thioglycolic acid
External Links
Pubchem CID	1133
ChEBI ID	30065
KEGG ID	C02086
HMDB ID	HMDB0254464
EPA CompTox	DTXCID406141
Spectral data for Thioglycolic acid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)