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Related Experiment Video

Updated: Jun 1, 2026

Cellular Lipid Extraction for Targeted Stable Isotope Dilution Liquid Chromatography-Mass Spectrometry Analysis
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Published on: November 17, 2011

3-Oxo-18α-olean-28,13β-olide.

R C Santos, R M A Pinto, A Matos Beja

    Acta Crystallographica. Section E, Structure Reports Online
    |May 19, 2011
    PubMed
    Summary
    This summary is machine-generated.

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    This study details the synthesis of a novel terpene lactone from oleanolic acid. Quantum chemical calculations accurately predict its structure and conformation, validating experimental findings.

    Area of Science:

    • Organic Chemistry
    • Computational Chemistry
    • Crystallography

    Background:

    • Oleanolic acid is a natural triterpenoid with diverse biological activities.
    • Lactonization is a key reaction in modifying natural products.
    • Understanding molecular geometry is crucial for structure-activity relationship studies.

    Purpose of the Study:

    • To synthesize and characterize a specific terpene lactone derivative of oleanolic acid.
    • To investigate the stereochemical outcome of the lactonization reaction.
    • To validate experimental structural data using quantum chemical calculations.

    Main Methods:

    • Synthesis of the terpene lactone using bis-muth trifluoro-methane-sulfonate.
    • X-ray crystallography to determine the solid-state structure.

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    Last Updated: Jun 1, 2026

    Cellular Lipid Extraction for Targeted Stable Isotope Dilution Liquid Chromatography-Mass Spectrometry Analysis
    09:26

    Cellular Lipid Extraction for Targeted Stable Isotope Dilution Liquid Chromatography-Mass Spectrometry Analysis

    Published on: November 17, 2011

    In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
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    Published on: August 28, 2019

  • Quantum chemical ab-initio Roothaan Hartree-Fock calculations for geometry optimization.

    • Main Results:

    • The 28,13β-lactone of oleanolic acid was successfully prepared.
    • X-ray diffraction revealed an inversion of the 18-H orientation during lactonization.
    • Computational methods accurately reproduced experimental bond lengths, angles, and molecular conformation.

    Conclusions:

    • The synthetic route provides a well-defined terpene lactone.
    • The study confirms the stereochemical inversion during the lactonization process.
    • Quantum chemical calculations serve as a reliable tool for predicting and validating molecular structures and conformations.