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? <ul><li>Assuming that we can take the Merck Index and CAS’ Common Chemistry as ap...
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? <ul><li>Correct – appropriate orientation of the double bond and two stereocenters </li></ul>
ChEBI – Manual Curation
Vitamin K1 on ChemSpider
ChemIDPlus – Yes and No
Where is Vitamin K1 Correct? <ul><li>There may be many more online databases where Vitamin K1 is “correct” and likely many...
Thank you Email: williamsa@rsc.org  Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector....
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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

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Structure Representations of Vitamin K1 in Online Databases

  1. 1. Vitamin K Representations in Public Databases Antony Williams
  2. 2. What is the Structure of Vitamin K1?
  3. 3. What is the Structure of Vitamin K1?
  4. 4. CAS’s Common Chemistry
  5. 5. What is NOT the Structure of Vitamin K1? <ul><li>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? </li></ul><ul><li>What is the definition of “wrong” or “NOT Vitamin K1”? </li></ul><ul><ul><li>The structure with ambiguous orientation around the double bond is not K1 </li></ul></ul><ul><ul><li>The structure without two R–stereocenters is not Vitamin K1 </li></ul></ul><ul><ul><li>No stereo, ambiguous = bond is the skeleton of Vitamin K1 </li></ul></ul>
  6. 6. Vitamin K1
  7. 7. Wikipedia NOW Fixed by ChemConnector http://en.wikipedia.org/wiki/Vitamin_K1
  8. 8. PubChem
  9. 10. PubChem – Changes made later
  10. 11. DrugBank – now fixed
  11. 15. EPA Actor – No Structure?
  12. 16. Where is Vitamin K1 correct? <ul><li>Correct – appropriate orientation of the double bond and two stereocenters </li></ul>
  13. 17. ChEBI – Manual Curation
  14. 18. Vitamin K1 on ChemSpider
  15. 19. ChemIDPlus – Yes and No
  16. 20. Where is Vitamin K1 Correct? <ul><li>There may be many more online databases where Vitamin K1 is “correct” and likely many more where it is “incorrect”. </li></ul><ul><li>Vitamin K1 is a SIMPLE organic molecule. Try comparing Taxol…. </li></ul>
  17. 21. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
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