Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49704
Common Name:	Thiodiacetic acid
Systematic Name:	2-[(carboxymethyl)sulfanyl]acetic acid
RefMet Name:	Thiodiacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.9987 (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:	C4H6O4S
InChIKey:	UVZICZIVKIMRNE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Dicarboxylic acids and derivatives [C0000346]
ClassyFire direct parent:	Thiodiacetic acid derivatives [C0001271]
SMILES:	C(C(=O)O)SCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31277
CHEBI ID:	35012
HMDB ID:	HMDB0042032
KEGG ID:	C14872
Chemspider ID:	29017
Plant Metabolite Hub(Pmhub):	MS000001298

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