Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45068
Common Name:	Ethyl maltol
Systematic Name:	2-ethyl-3-hydroxy-4H-pyran-4-one
RefMet Name:	2-Ethyl-3-hydroxy-4H-pyran-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	140.0473 (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:	C7H8O3
InChIKey:	YIKYNHJUKRTCJL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrans [C0000086]
ClassyFire subclass:	Pyranones and derivatives [C0000481]
ClassyFire direct parent:	Pyranones and derivatives [C0000481]
SMILES:	CCc1c(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:	21059
CHEBI ID:	169105
HMDB ID:	HMDB0031735
Chemspider ID:	19804
EPA CompTox DB:	DTXCID3021516
Plant Metabolite Hub(Pmhub):	MS000027848

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