tributyrin   Click here for help

GtoPdb Ligand ID: 12450

Synonyms: butyryl triglyceride | glycerol tributyrate | tributyryl glyceride
PDB Ligand
Compound class: Metabolite
Comment: Tributyrin is a triglyceride metabolite that has been isolated from the single-celled alga Euglena gracilis and the nematode Caenorhabditis elegans. It has a bitter or acrid taste.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 14
Topological polar surface area 78.9
Molecular weight 302.36
XLogP 2.81
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Isomeric SMILES CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChI InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChI Key UYXTWWCETRIEDR-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
2,3-di(butanoyloxy)propyl butanoate
Synonyms Click here for help
butyryl triglyceride | glycerol tributyrate | tributyryl glyceride
Database Links Click here for help
Specialist databases
GPCRdb Ligand tributyrin
Other databases
ChEBI CHEBI:35020
ChEMBL Ligand CHEMBL118722
DrugBank Ligand DB12709
GtoPdb PubChem SID 479821240
PubChem CID 6050
RCSB PDB Ligand NTK
Search Google for chemical match using the InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N