ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
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chebi:58557, please update 2D structure #3383

Closed amorgat closed 7 years ago

amorgat commented 7 years ago

Dear ChEBI curators,

Please would you update the 2D structure of CHEBI:58557 with the attached molfile. It is correct, but it's just to be consistent in the way we draw molecules.

Thanks for your time,

Cheers, Anne ChEBI_58557_updated.txt

G-Owen commented 7 years ago

Hi Anne, We are having problems adding new structures at the moment (hopefully this will be fixed shortly). But the structure in the attached molfile is actually the enantiomer of CHEBI:58557. ACD-Name names the current (Fischer projection) structure as 2-acetamido-2-deoxy-6-O-phosphonato-D-mannose but it names the structure in your molfile as 2-acetamido-2-deoxy-6-O-phosphonato-L-mannose. Can you confirm whether you want the D- or the L- version?

Thanks, Gareth

amorgat commented 7 years ago

Hi Gareth,

Strange... I need N-acetyl-D-mannosamine 6-phosphate The Rhea reaction is: http://www.rhea-db.org/reaction?id=25253

I've just added a phopshate to CHEBI:17122 (N-acetyl-D-mannosamine). It should not change the stereochemistry???

G-Owen commented 7 years ago

Hi Anne,

No - adding the phosphate won't change the D- or L- assignment.

Unfortunately, the problem is that the 'zig-zag' structure for CHEBI:17122 is also wrong, but nobody has spotted the error in the 7 years since the (correct) Fischer projection structure was replaced as the default structure by the (incorrect) zig-zag structure!

I will sort the structures out as soon as the structure-editing problem has been fixed (hopefully later today). In the meanwhile, I will have a look and see if I can find any other problems arising from incorrect Fischer --> zig-zag conversions.

I will let you know when the structures are corrected (and also if I come across any more errors of this type.

Sorry for the inconvenience caused.

Gareth

G-Owen commented 7 years ago

Hi Anne,

Now sorted. I didn't come across any other errors of this type, but I can't guarantee that there aren't any! Sorry again for the problems caused.

Kind regards, Gareth