Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37755
Common Name:	3-Mercaptopyruvic acid
Systematic Name:	2-oxo-3-sulfanylpropanoic acid
RefMet Name:	3-Mercaptopyruvic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	119.9881 (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:	C3H4O3S
InChIKey:	OJOLFAIGOXZBCI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Alpha-keto acids and derivatives [C0001113]
ClassyFire direct parent:	Alpha-keto acids and derivatives [C0001113]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C(=O)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:	98
CHEBI ID:	16208
HMDB ID:	HMDB0001368
KEGG ID:	C00957
Chemspider ID:	96
METLIN ID:	6195
MetaCyc ID:	3-MERCAPTO-PYRUVATE
NP-MRD ID(NMR):	NP0001378
Plant Metabolite Hub(Pmhub):	MS000017036

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