Metabolomics Structure Database

 
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:
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]
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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Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 100.06 Å3 molecule-1  
Toplogical Polar Sufrace Area: 54.37 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: -0.15  
Molar Refractivity: 26.99  
Fraction sp3 Carbons: 0.33  
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

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