RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138802
RefMet name	Triacetin
Systematic name	1,2,3-triacetyl-sn-glycerol
Synonyms	PubChem Synonyms
Exact mass	218.079040 (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	C9H14O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	8970 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKey	URAYPUMNDPQOKB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC(COC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerolipids
Main Class	Triradylglycerols
Sub Class	TAG (Triacylglycerols)
Distribution of Triacetin 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 Triacetin
External Links
Pubchem CID	5541
LIPID MAPS	LMGL03012615
ChEBI ID	9661
KEGG ID	C00422
HMDB ID	HMDB0029592
Chemspider ID	13835706
EPA CompTox	DTXCID906691
Spectral data for Triacetin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Triacetin

Rxn ID	KEGG Reaction	Enzyme
R01350	Glycerol + Fatty acid <=> Triacylglycerol	Glycerol acylhydrolase
R02250	Triacylglycerol + H2O <=> 1,2-Diacyl-sn-glycerol + Fatty acid	triacylglycerol acylhydrolase
R02251	Triacylglycerol + CoA <=> 1,2-Diacyl-sn-glycerol + Acyl-CoA	acyl-CoA:1,2-diacyl-sn-glycerol O-acyltransferase
R05333	Phospholipid + 1,2-Diacyl-sn-glycerol <=> Lysophospholipid + Triacylglycerol	Phospholipid:1,2-diacyl-sn-glycerol O-acyltransferase

Table of KEGG human pathways containing Triacetin

Pathway ID	Human Pathway	# of reactions
hsa00561	Glycerolipid metabolism	3
hsa01100	Metabolic pathways	1