RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118267
RefMet name	Pantolactone
Systematic name	(3R)-4,4-dimethyl-3-oxidanyl-oxolan-2-one
Synonyms	PubChem Synonyms
Exact mass	130.062995 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H10O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49904 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
InChIKey	SERHXTVXHNVDKA-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)COC(=O)[C@@H]1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Gamma butyrolactones
Distribution of Pantolactone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Pantolactone
External Links
Pubchem CID	439368
ChEBI ID	16719
KEGG ID	C01012
HMDB ID	HMDB0303902
MetaCyc ID	PANTOYL-LACTONE
EPA CompTox	DTXCID90810534
Spectral data for Pantolactone standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)