Glyceryl Trierucate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Glyceryl Trierucate
Accession Number
DB12528
Type
Small Molecule
Groups
Investigational
Description

Glyceryl Trierucate has been investigated for the treatment of Adrenoleukodystrophy.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
I0IDQ0M20R
CAS number
2752-99-0
Weight
Average: 1053.751
Monoisotopic: 1052.971091828
Chemical Formula
C69H128O6
InChI Key
XDSPGKDYYRNYJI-IUPFWZBJSA-N
InChI
InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-
IUPAC Name
1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate
SMILES
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0051629
PubChem Compound
5463075
PubChem Substance
347828756
ChemSpider
4575813

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3SuspendedTreatmentAdrenoleukodystrophy1
Not AvailableCompletedTreatmentAdrenoleukodystrophy1
Not AvailableNo Longer AvailableNot AvailableX-Linked Adrenoleukodystrophy1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.67e-06 mg/mLALOGPS
logP10.74ALOGPS
logP25.84ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 Å2ChemAxon
Rotatable Bond Count65ChemAxon
Refractivity327.46 m3·mol-1ChemAxon
Polarizability142.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerolipids
Sub Class
Triradylcglycerols
Direct Parent
Triacylglycerols
Alternative Parents
Tricarboxylic acids and derivatives / Fatty acid esters / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Triacyl-sn-glycerol / Tricarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Carboxylic acid ester / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Triacylglycerols (LMGL03012438)

Drug created on October 20, 2016 16:44 / Updated on June 12, 2020 10:53

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