Are (S)-3-Hydroxyisobutyrate / (S)-3-Hydroxyisobutyric acid really what they are supposed to be? - Githubissues

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Are (S)-3-Hydroxyisobutyrate / (S)-3-Hydroxyisobutyric acid really what they are supposed to be? #81

Open smoretti opened 6 years ago

smoretti commented 6 years ago

Hi

I wonder if (S)-3-Hydroxyisobutyrate (cpd19043) and (S)-3-Hydroxyisobutyric acid (cpd23281) are really what they are supposed to be.

(S)-3-Hydroxyisobutyrate (cpd19043) and (S)-3-Hydroxyisobutyric acid (cpd23281) have different stereochemistry. They look more like S and R forms instead of acid/base forms.
(S)-3-Hydroxyisobutyrate (cpd19043) reference to KEGG:C06001 is for S form; reference to MetaCyc:CPD-12176 is for the R form.
(S)-3-Hydroxyisobutyric acid (cpd23281) reference to MetaCyc:CPD-12175 is for the S form but cpd23281 InChI is for the R form.

Regards