Glyceryl Trierucate

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

Identification

Generic Name
Glyceryl Trierucate
DrugBank Accession Number
DB12528
Background

Glyceryl Trierucate has been investigated for the treatment of Adrenoleukodystrophy.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1053.751
Monoisotopic: 1052.971091828
Chemical Formula
C69H128O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Triacylglycerols (LMGL03012438)
Affected organisms
Not Available

Chemical Identifiers

UNII
I0IDQ0M20R
CAS number
2752-99-0
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

References

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

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
2TerminatedTreatmentAdrenoleukodystrophy (ALD)1somestatusstop reasonjust information to hide
Not AvailableCompletedTreatmentAdrenoleukodystrophy (ALD)1somestatusstop reasonjust information to hide
Not AvailableNo Longer AvailableNot AvailableX-Linked Adrenoleukodystrophy (X-ALD)1somestatusstop reasonjust information to hide

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, Negative (Annotated)Predicted LC-MS/MSsplash10-0hhi-4008003900-f5bd0055d927a35b2276
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-9111000102-0439bd05a6e7d6a30a3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ri-0009001400-cd5e7df2d952d6f022ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0629-9616000312-f1e1601cf9a83a230bf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009002500-0d16b115f08386e34ceb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-4814000900-e888d60575dbe8629afd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-510.4166892
predicted
DarkChem Lite v0.1.0
[M-H]-370.2819
predicted
DeepCCS 1.0 (2019)
[M+H]+512.1532892
predicted
DarkChem Lite v0.1.0
[M+H]+372.59604
predicted
DeepCCS 1.0 (2019)
[M+Na]+512.3176892
predicted
DarkChem Lite v0.1.0
[M+Na]+378.35742
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:44 / Updated at June 12, 2020 16:53