Literature DB >> 25860110

Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining.

Henry B Wedler1, Ryan P Pemberton, Valère Lounnas, Gert Vriend, Dean J Tantillo, Selina C Wang.   

Abstract

Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

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Year:  2015        PMID： 25860110     DOI： 10.1007/s00894-015-2652-y

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  7 in total

1.  AsteriX: a Web server to automatically extract ligand coordinates from figures in PDF articles.

Authors:  V Lounnas; G Vriend
Journal:  J Chem Inf Model       Date:  2012-02-16       Impact factor: 4.956

Review 2.  Development and application of a database of food ingredient fraud and economically motivated adulteration from 1980 to 2010.

Authors:  Jeffrey C Moore; John Spink; Markus Lipp
Journal:  J Food Sci       Date:  2012-04-04       Impact factor: 3.167

3.  Quantum chemical dissection of the classic terpinyl/pinyl/bornyl/camphyl cation conundrum-the role of pyrophosphate in manipulating pathways to monoterpenes.

Authors:  Young J Hong; Dean J Tantillo
Journal:  Org Biomol Chem       Date:  2010-08-19       Impact factor: 3.876

4.  Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Authors:  Aleksandr V Marenich; Christopher J Cramer; Donald G Truhlar
Journal:  J Phys Chem B       Date:  2009-05-07       Impact factor: 2.991

Review 5.  Biosynthesis via carbocations: theoretical studies on terpene formation.

Authors:  Dean J Tantillo
Journal:  Nat Prod Rep       Date:  2011-05-04       Impact factor: 13.423

6.  Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol.

Authors:  Valère Lounnas; Henry B Wedler; Timothy Newman; Gijs Schaftenaar; Jason G Harrison; Gabriella Nepomuceno; Ryan Pemberton; Dean J Tantillo; Gert Vriend
Journal:  J Comput Aided Mol Des       Date:  2014-08-05       Impact factor: 3.686

7.  The phenolic compounds of olive oil: structure, biological activity and beneficial effects on human health.

Authors:  Elisa Tripoli; Marco Giammanco; Garden Tabacchi; Danila Di Majo; Santo Giammanco; Maurizio La Guardia
Journal:  Nutr Res Rev       Date:  2005-06       Impact factor: 7.800
  7 in total

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