Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52375
Common Name:	N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
Systematic Name:	2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid
Synonyms:	TES buffer [PubChem Synonyms]
Exact Mass:	229.0620 (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:	C6H15NO6S
InChIKey:	JOCBASBOOFNAJA-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:	Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:	Organosulfonic acids [C0001179]
MoNA MS spectra:	View MS spectra
SMILES:	C(CS(=O)(=O)O)NC(CO)(CO)CO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	81831
CHEBI ID:	44356
Plant Metabolite Hub(Pmhub):	MS000008413

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