Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38508
Common Name:	Isopyridoxal
Systematic Name:	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
RefMet Name:	Isopyridoxal
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.0582 (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:	C8H9NO3
InChIKey:	GNKXHPULSPWUAK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridine carboxaldehydes [C0002212]
ClassyFire direct parent:	Pyridine carboxaldehydes [C0002212]
SMILES:	Cc1c(c(CO)c(cn1)C=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440899
CHEBI ID:	17889
HMDB ID:	HMDB0004290
KEGG ID:	C06051
Chemspider ID:	389729
METLIN ID:	7046
MetaCyc ID:	CPD-383
EPA CompTox DB:	DTXCID90282631
Plant Metabolite Hub(Pmhub):	MS000018983

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