NAV

Glyceryl Trioleate

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

Identification

Generic Name
Glyceryl Trioleate
DrugBank Accession Number
DB13038
Background

Glyceryl Trioleate has been investigated for the treatment of Adrenoleukodystrophy.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 885.4321
Monoisotopic: 884.78329106
Chemical Formula
C57H104O6
Synonyms
  • Triolein
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
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
triglyceride (CHEBI:53753) / Triacylglycerols (LMGL03010250)
Affected organisms
Not Available

Chemical Identifiers

UNII
O05EC62663
CAS number
122-32-7
InChI Key
PHYFQTYBJUILEZ-IUPFWZBJSA-N
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
IUPAC Name
1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

References

General References
Not Available
Human Metabolome Database
HMDB0005453
PubChem Compound
5497163
PubChem Substance
347829170
ChemSpider
4593733
RxNav
1368168
ChEBI
53753
ZINC
ZINC000085545180

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentAdrenoleukodystrophy (ALD)1
Not AvailableCompletedTreatmentAdrenoleukodystrophy (ALD)1

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 Solubility6.14e-06 mg/mLALOGPS
logP10.82ALOGPS
logP20.51Chemaxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count53Chemaxon
Refractivity272.25 m3·mol-1Chemaxon
Polarizability116.96 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/MSsplash10-0kmi-9230002320-c93383c4ca977474064d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff0-0036069050-ae9e2ced0f67dfff3bf0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aei-0069065000-1f5c0f6fab8dd742fbc5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9631002500-ffc8d444b9651a746cf8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ai-0095055000-ecc4b9ef9b5618017fcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-059x-9640008200-208a7e7a6cbe5f8c0429
1H NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-435.4185471
predicted
DarkChem Lite v0.1.0
[M-H]-436.2975471
predicted
DarkChem Lite v0.1.0
[M-H]-436.2248471
predicted
DarkChem Lite v0.1.0
[M-H]-340.8489
predicted
DeepCCS 1.0 (2019)
[M+H]+435.6459471
predicted
DarkChem Lite v0.1.0
[M+H]+435.9383471
predicted
DarkChem Lite v0.1.0
[M+H]+343.24448
predicted
DeepCCS 1.0 (2019)
[M+Na]+438.3759471
predicted
DarkChem Lite v0.1.0
[M+Na]+437.8317471
predicted
DarkChem Lite v0.1.0
[M+Na]+349.15442
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:17 / Updated at May 04, 2023 00:49