Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69652
Common Name:	2-Pyridyl hydroxymethane sulfonic acid
Systematic Name:	2-pyridyloxymethanesulfonic acid
RefMet Name:	2-Pyridyl hydroxymethane sulfonic acid
Synonyms:	AC1L9E2E; CTK2A8907; pyridin-2-yloxymethanesulfonic acid; STL301923; (pyridin-2-yloxy)methanesulfonic acid [PubChem Synonyms]
Exact Mass:	189.0096 (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:	C6H7NO4S
InChIKey:	ABQCCSJVPWLMPL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridines and derivatives [C0000089]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	c1ccnc(c1)OCS(=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:	443125
CHEBI ID:	1274
KEGG ID:	C11327
EPA CompTox DB:	DTXCID50283149
Plant Metabolite Hub(Pmhub):	MS000022239

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