Glyceryl Trierucate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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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- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- Human Metabolome Database
- HMDB0051629
- PubChem Compound
- 5463075
- PubChem Substance
- 347828756
- ChemSpider
- 4575813
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample dataNot Available Completed Treatment Adrenoleukodystrophy (ALD) 1 somestatus stop reason just information to hide Not Available No Longer Available Not Available X-Linked Adrenoleukodystrophy (X-ALD) 1 somestatus stop reason just information to hide 2 Terminated Treatment Adrenoleukodystrophy (ALD) 1 somestatus stop reason just 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
Property Value Source Water Solubility 6.67e-06 mg/mL ALOGPS logP 10.74 ALOGPS logP 25.84 Chemaxon logS -8.2 ALOGPS pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 78.9 Å2 Chemaxon Rotatable Bond Count 65 Chemaxon Refractivity 327.46 m3·mol-1 Chemaxon Polarizability 142.96 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 510.4166892 predictedDarkChem Lite v0.1.0 [M-H]- 370.2819 predictedDeepCCS 1.0 (2019) [M+H]+ 512.1532892 predictedDarkChem Lite v0.1.0 [M+H]+ 372.59604 predictedDeepCCS 1.0 (2019) [M+Na]+ 512.3176892 predictedDarkChem Lite v0.1.0 [M+Na]+ 378.35742 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:44 / Updated at June 12, 2020 16:53