Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38444
Common Name:	3-Sulfopyruvic acid
Systematic Name:	2-oxo-3-sulfopropanoic acid
RefMet Name:	3-Sulfopyruvic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.9729 (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:	C3H4O6S
InChIKey:	BUTHMSUEBYPMKJ-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]
SMILES:	C(C(=O)C(=O)O)S(=O)(=O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	126.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	108.74 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	0.06
Molar Refractivity:	29.46
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