Structure Representations of Vitamin K1 in Online Databases

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 ChemConnectorhttp://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

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