Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44556
Common Name:	Maltol
Systematic Name:	3-hydroxy-2-methyl-4H-pyran-4-one
RefMet Name:	Maltol
Synonyms:	[PubChem Synonyms]
Exact Mass:	126.0317 (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:	C6H6O3
InChIKey:	XPCTZQVDEJYUGT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrans [C0000086]
ClassyFire subclass:	Pyranones and derivatives [C0000481]
ClassyFire direct parent:	Pyranones and derivatives [C0000481]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c(=O)cco1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8369
CHEBI ID:	142577
HMDB ID:	HMDB0030776
KEGG ID:	C11918
Chemspider ID:	8066
BMRB ID:	bmse000538
NP-MRD ID(NMR):	NP0001097
EPA CompTox DB:	DTXCID30202914
Plant Metabolite Hub(Pmhub):	MS000006763

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