#50 Some InChi are not unique - release 55

[Anne Morgat]

Based on chebi.obo (release 55), 55 InChi are not unique.

In some cases, there is a problem in InChi computation.
Ex: CHEBI:30504 ; CHEBI:33787 ; CHEBI:30501 | InChI=1/Be.2H
GDP-6-deoxy-L-mannose (CHEBI:27886) and GDP-L-mannose (CHEBI:21164)

I noticed also compounds present in the OBO file but not available from the web site ???
Ex: CHEBI:38348 ; CHEBI:38349 ; CHEBI:38350

The complete list is attached to this ticket.

Regards, ANne

[Anne Morgat]

InChi linked to multiple IDs - chebi.obo rel55

[Marcus Ennis]

Hi Anne

Thanks for this. I've taken a quick look at your list, some of which are real problems and others of which are not.

The beryliium example that you cite had an error and I see that Kirill has made a chenge here earlier this morning. Some of the duplications with the other elements are due to ChEBI having separate entries for an element and its existence as a monoatom in oxidation state zero. E.g we have separete entries for He and He(0), both of which generate the same InChI. I don't think this is a problem (if Kirill sees this update, perhaps he could comment further?).

The GDP-6-deoxy-L-mannose/GDP-L-mannose problem was our error (both entries had the same structure) and I have bnow corrected this.

38348, 38349 and 38350 are all unchecked entries (which is why they are not directly available on the web) but which have been classified (which is why they are in the OBO file). Nothing wrong here.

Of the others on your list, 20486 and 15717 were indeed identical except for the presence of a pair of brackets in the names and I have now merged these.

Another area where duplicates are showing up is where the InChI generator doesn't always seem to be properly recognising how we are depicting lack of stereochemistry about double bonds I shall look further into this.

Thanks very much for your input.

Cheers
Marcus