Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38339
Common Name:	4-Pyridoxolactone
Systematic Name:	7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one
RefMet Name:	4-Pyridoxolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.0426 (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:	C8H7NO3
InChIKey:	HHPDVQLBYQFYFA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Pyridinecarboxylic acids [C0002414]
SMILES:	Cc1c(c2c(cn1)COC2=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	151228
CHEBI ID:	16871
HMDB ID:	HMDB0003454
KEGG ID:	C00971
Chemspider ID:	133287
METLIN ID:	6936
MetaCyc ID:	CPD-375
Plant Metabolite Hub(Pmhub):	MS000017041

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