Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38409
Common Name:	2-Hydroxyethanesulfonate
Systematic Name:	2-hydroxyethane-1-sulfonic acid
RefMet Name:	2-Hydroxyethanesulfonate
Synonyms:	[PubChem Synonyms]
Exact Mass:	125.9987 (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:	C2H6O4S
InChIKey:	SUMDYPCJJOFFON-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfonic acids and derivatives
ClassyFire subclass:	Organosulfonic acids and derivatives
ClassyFire direct parent:	Organosulfonic acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CS(=O)(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7866
CHEBI ID:	1157
HMDB ID:	HMDB0003903
KEGG ID:	C05123
Chemspider ID:	7578
METLIN ID:	6987
BMRB ID:	bmse000819
NP-MRD ID(NMR):	NP0002659
Marine Natural Products DB:	CMNPD5935
Plant Metabolite Hub(Pmhub):	MS000009607

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.