Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51986
Common Name:	Thioglycolic acid
Systematic Name:	sulfanylacetic acid
RefMet Name:	Thioglycolic acid
Synonyms:	2-mercaptoacetic acid; 2-thioglycolic acid; Mercaptoessigsaeure; Merkaptoessigsaeure; SULFANYLACETIC ACID; Thioglykolsaeure; alpha-mercaptoacetic acid [PubChem Synonyms]
Exact Mass:	91.9932 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C2H4O2S
InChIKey:	CWERGRDVMFNCDR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acids [C0001205]
ClassyFire direct parent:	alpha-Mercaptocarboxylic acids [C0003381]
Massbank MS spectra:	View MS spectra
SMILES:	C(C(=O)O)S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1133
CHEBI ID:	30065
HMDB ID:	HMDB0254464
EPA CompTox DB:	DTXCID406141
Plant Metabolite Hub(Pmhub):	MS000015917

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	76.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	0.29
Molar Refractivity:	21.98
Fraction sp3 Carbons:	0.50
sp3 Carbons:	1

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y