Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013338

Phytochemical name: Triacetin

Synonymous chemical names:
triacetin

External chemical identifiers:
CID:CID_5541, ChEMBL:CHEMBL1489254, ChEBI:CHEBI:9661, ZINC:ZINC000001530705, FDASRS:XHX3C3X673, SureChEMBL:SCHEMBL3870, MolPort-001-787-791

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Chemical structure information

SMILES:
CC(=O)OC(COC(=O)C)COC(=O)C

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

DeepSMILES:
CC=O)OCCOC=O)C))))COC=O)C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-UFZ-UP000475, MSBNK-UFZ-UP000530, MSBNK-UFZ-UP000529, MSBNK-UFZ-UP000517, MSBNK-UFZ-UP000516, MSBNK-UFZ-UP000505, MSBNK-UFZ-UP000504, MSBNK-UFZ-UP000495, MSBNK-UFZ-UP000494, MSBNK-UFZ-UP000477, MSBNK-UFZ-UP000476, MSBNK-UFZ-UP000451, MSBNK-UFZ-UP000360, MSBNK-UFZ-UP000449, MSBNK-UFZ-UP000448, MSBNK-UFZ-UP000411, MSBNK-UFZ-UP000410, MSBNK-UFZ-UP000409, MSBNK-UFZ-UP000408, MSBNK-UFZ-UP000407, MSBNK-UFZ-UP000364, MSBNK-UFZ-UP000363, MSBNK-UFZ-UP000362, MSBNK-UFZ-UP000361, MSBNK-UFZ-UP000450

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Triradylcglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 1.12

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Chemical structure download