Zwietterrion and inchi and majorspecies

Dear Chemaxon team,

I have a difficulty when trying to retrieve the right molecule for the right pH.

For instance, I have the two following molecules:

• CHEBI:15603


• CHEBI:57427 : the right zwitterrion at pH 7.3

so when I use the MajorMicrospeciesPlugin, I want to retrieve the majorspecies at ph7.3.

But they seems to have the same inchi.

is it normal that 2 zwitterrion have the same inchi generated?

Any help will be appreciate on how to get the good molecule at ph 7.3

Thanks.

Hi,

Regarding the InChI part of the question: the IUPAC software does some standardization on the molecule during the InChI generation process, and it also rearrange the charges, do I think in this case it is correct that the 2 inchis are the same.

Best Regards,

Peter

Peter,

thank you.

But how can I use chemaxon do know which molecule is the good one at ph 7.3 ?

With chemaxon, I am able to built a new molecule at the right pH with MajorSpeciesPlugin but then how do I filter my 2 molecules to get one of them?

Thank again.

Maybe you can use a different output type for the filtering, for example unique SMILES as the simplest.

Thank you : it seems to work with smiles.

Sometimes I look for too complexe solutions.

Have a good day.

Francois