Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4342
Common Name:	gamma-valerolactone
Systematic Name:	Dihydro-5-methylfuran-2(3H)-one
RefMet Name:	gamma-Valerolactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	100.0524 (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:	C5H8O2
InChIKey:	GAEKPEKOJKCEMS-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Lactones [FA0704]
Massbank MS spectra:	View MS spectra
SMILES:	CC1CCC(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7921
LIPID MAPS ID:	LMFA07040008
CHEBI ID:	48569
HMDB ID:	HMDB0033840
Chemspider ID:	7633
EPA CompTox DB:	DTXCID8027618
Plant Metabolite Hub(Pmhub):	MS000066895

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