Structure Representations of Vitamin K1 in Online Databases
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Structure Representations of Vitamin K1 in Online Databases

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Vitamin K1 is a simple organic molecule. And, yet, many online databases cannot represent it correctly. THis short slide show shows the quality of structure-based representations in online databases

Vitamin K1 is a simple organic molecule. And, yet, many online databases cannot represent it correctly. THis short slide show shows the quality of structure-based representations in online databases

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Structure Representations of Vitamin K1 in Online Databases Structure Representations of Vitamin K1 in Online Databases Presentation Transcript

  • Vitamin K Representations in Public Databases Antony Williams
  • What is the Structure of Vitamin K1?
  • What is the Structure of Vitamin K1?
  • CAS’s Common Chemistry
  • What is NOT the Structure of Vitamin K1?
    • Assuming that we can take the Merck Index and CAS’ Common Chemistry as appropriate assertions for the chemical structure of Vitamin K1 then what do other public domain databases contain?
    • What is the definition of “wrong” or “NOT Vitamin K1”?
      • The structure with ambiguous orientation around the double bond is not K1
      • The structure without two R–stereocenters is not Vitamin K1
      • No stereo, ambiguous = bond is the skeleton of Vitamin K1
  • Vitamin K1
  • Wikipedia NOW Fixed by ChemConnector http://en.wikipedia.org/wiki/Vitamin_K1
  • PubChem
  •  
  • PubChem – Changes made later
  • DrugBank – now fixed
  •  
  •  
  •  
  • EPA Actor – No Structure?
  • Where is Vitamin K1 correct?
    • Correct – appropriate orientation of the double bond and two stereocenters
  • ChEBI – Manual Curation
  • Vitamin K1 on ChemSpider
  • ChemIDPlus – Yes and No
  • Where is Vitamin K1 Correct?
    • There may be many more online databases where Vitamin K1 is “correct” and likely many more where it is “incorrect”.
    • Vitamin K1 is a SIMPLE organic molecule. Try comparing Taxol….
  • Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams