Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49904
Common Name:	Pantolactone
Systematic Name:	(3R)-4,4-dimethyl-3-oxidanyl-oxolan-2-one
RefMet Name:	Pantolactone
Synonyms:	(3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one [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:	SERHXTVXHNVDKA-BYPYZUCNSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1(C)COC(=O)[C@@H]1O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439368
HMDB ID:	HMDB0303902
KEGG ID:	C01012
BMRB ID:	bmse000381
MetaCyc ID:	PANTOYL-LACTONE
NP-MRD ID(NMR):	NP0002719
EPA CompTox DB:	DTXCID90810534
Plant Metabolite Hub(Pmhub):	MS000017054

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