RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0224185
RefMet name	Diacetyl trimer
Systematic name	1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}ethan-1-one
Synonyms	PubChem Synonyms
Exact mass	258.110338 (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	C12H18O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45578 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	TXTNKDRGVWKECN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Ethers
Sub Class	Ethers
Distribution of Diacetyl trimer 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 Diacetyl trimer
External Links
Pubchem CID	193527
HMDB ID	HMDB0032527
Chemspider ID	167940
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)