Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4337
Common Name:	4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one
Systematic Name:	4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one
RefMet Name:	Mevalolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.0630 (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:	C6H10O3
InChIKey:	JYVXNLLUYHCIIH-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Lactones [FA0704]
MoNA MS spectra:	View MS spectra
SMILES:	CC1(CCOC(=O)C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10428
LIPID MAPS ID:	LMFA07040003
CHEBI ID:	95115
HMDB ID:	HMDB0244840
Plant Metabolite Hub(Pmhub):	MS000000417

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