triheptanoin   Click here for help

GtoPdb Ligand ID: 11431

Synonyms: Dojolvi® | UX-007 | UX007
Approved drug
triheptanoin is an approved drug (FDA (2020))
Compound class: Synthetic organic
Comment: Triheptanoin is a medium-chain triglyceride that is administered as a rescue therapeutic in patients with long-chain fatty acid oxidation disorders [1].

triheptanoin is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 23
Topological polar surface area 78.9
Molecular weight 428.31
XLogP 7.93
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
Isomeric SMILES CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
InChI Key PJHKBYALYHRYSK-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes. FDA (2020)
IUPAC Name Click here for help
2,3-di(heptanoyloxy)propyl heptanoate
International Nonproprietary Names Click here for help
INN number INN
10893 triheptanoin
Synonyms Click here for help
Dojolvi® | UX-007 | UX007
Database Links Click here for help
ChEMBL Ligand CHEMBL4297585
DrugBank Ligand DB11677
GtoPdb PubChem SID 440816800
PubChem CID 69286
Search Google for chemical match using the InChIKey PJHKBYALYHRYSK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PJHKBYALYHRYSK
Search PubMed clinical trials triheptanoin
Search PubMed titles triheptanoin
Search PubMed titles/abstracts triheptanoin
UniChem Compound Search for chemical match using the InChIKey PJHKBYALYHRYSK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PJHKBYALYHRYSK-UHFFFAOYSA-N

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MedChemExpress
Triheptanoin (links to external site)
Cat. No. HY-W013136