glucuronides have InChIKeys without stereochemistry about foodbiomarkerontology HOT 3 CLOSED

Hi @egonw,

To our knowledge, most InChiKeys included in our FBOnto_Annotation_File.csv specifies the stereochemistry of the metabolite. Maybe, for some glucuronides the InChI classification does not contain the stereochemistry. Could you indicate us for which specific metabolites you observed this to check?

Thanks!

from foodbiomarkerontology.

At least every glucuronide with UHFFFAOYSA in the InChIKey.

from foodbiomarkerontology.

Effectively, for some metabolites the InChIKey does not specify the stereochemistry (this is probably because many of these entries are metabolites predicted by bioinformatic tools such as BioTransformer). To know the stereochemistry of these glucuronide, I would recommend to search for the corresponding aglycone form.

from foodbiomarkerontology.