Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51260
Common Name:	2-dehydropantolactone
Systematic Name:	4,4-dimethyl-4,5-dihydrofuran-2,3-dione
RefMet Name:	2-Dehydropantolactone
Synonyms:	2-dehydropantolactone [PubChem Synonyms]
Exact Mass:	128.0473 (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:	C6H8O3
InChIKey:	HRTOQFBQOFIFEE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
MoNA MS spectra:	View MS spectra
SMILES:	CC1(C)COC(=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:	39
CHEBI ID:	18395
MetaCyc ID:	2-DEHYDROPANTOYL-LACTONE
Plant Metabolite Hub(Pmhub):	MS000008521

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