Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	8970
Common Name:	Triacetin
Systematic Name:	1,2,3-triacetyl-sn-glycerol
RefMet Name:	Triacetin
Synonyms:	1,2,3-triacetoxypropane; glycerin triacetate; 1,2,3-triacetyl-glycerol [PubChem Synonyms]
Exact Mass:	218.0790 (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:	C9H14O6
InChIKey:	URAYPUMNDPQOKB-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)OCC(COC(=O)C)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5541
LIPID MAPS ID:	LMGL03012615
CHEBI ID:	9661
HMDB ID:	HMDB0029592
Chemspider ID:	13835706
EPA CompTox DB:	DTXCID906691
Plant Metabolite Hub(Pmhub):	MS000015695

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