Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154792
Common Name:	Dimercaptosuccinic acid
Systematic Name:	2,3-disulfanylbutanedioic acid
Synonyms:	2,3-Dimercaptobutanedioic acid; 2,3-Dimercaptosuccinic acid [PubChem Synonyms]
Exact Mass:	181.9708 (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:	C4H6O4S2
InChIKey:	ACTRVOBWPAIOHC-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty acids and conjugates [C0000262]
ClassyFire direct parent:	Thia fatty acids [C0001423]
SMILES:	C(C(C(=O)O)S)(C(=O)O)S
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9354
HMDB ID:	HMDB0014706
Drugbank ID:	DB14089
Plant Metabolite Hub(Pmhub):	MS000019597

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