Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50592
Common Name:	2,3,6-trihydroxypyridine
Systematic Name:	pyridine-2,3,6-triol
RefMet Name:	2,3,6-Trihydroxypyridine
Synonyms:	2,3,6-trihydroxypyridine [PubChem Synonyms]
Exact Mass:	127.0269 (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:	C5H5NO3
InChIKey:	YXJHZIOEJRCYHK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Hydropyridines [C0002224]
ClassyFire direct parent:	Pyridinones [C0001160]
SMILES:	c1cc(nc(c1O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440020
CHEBI ID:	16683
MetaCyc ID:	CPD-2301
Plant Metabolite Hub(Pmhub):	MS000017943

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