ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
https://www.ebi.ac.uk/chebi
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Errors in label or IUPAC name? #4359

Closed paola-scibite closed 1 year ago

paola-scibite commented 1 year ago

Hi, I noticed 5 pairs of these please, where the IUPAC name of the former is exactly the same as the label of the latter. Should one of the two be revised please? Thanks.

1st pair:

CHEBI:183430 - 5-acetyl-2,6-dimethyl-1,2,3,4-tetrahydropyridin-4-one IUPAC Name: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one

CHEBI:181997 - 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one IUPAC Name: 1-(4-hydroxy-2,6-dimethyl-2,3-dihydropyridin-5-yl)ethanone

2nd pair:

CHEBI:179636 - 5-ethyl-5-methyl-2,4-oxazolidinedione IUPAC Name: 5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione

CHEBI:143436 - 5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione (no IUPAC name)

3rd pair:

CHEBI:171837 - xi-Dihydro-5-octyl-2(3H)-furanone IUPAC Name: 5-octyloxolan-2-one

CHEBI:143727 - 5-octyloxolan-2-one (no IUPAC name)

4th pair:

CHEBI:151031 - 1-Piperazinecarboxaldehyde IUPAC Name: piperazine-1-carbaldehyde

CHEBI:46907 - piperazine-1-carbaldehyde (no IUPAC name)

5th pair:

CHEBI:180249 - Hexanethioic acid S-propyl ester IUPAC Name: S-propyl hexanethioate

CHEBI:177491 - S-Propyl hexanethioate IUPAC Name: O-propan-2-yl hexanethioate

paola-scibite commented 1 year ago

@amalik01 Hi, it was a pleasure to meet you at the Biocuration conference! With regards to our conversation of where ChEBI curation might have the most impact, compatibly with resources, I've reviewed my open tickets. At present, if possible, I'd prioritise the 5 apparent duplications above, please. They might not be duplications after all, but that's where I'd need your feedback please. Thank you in advance! Paola

amalik01 commented 1 year ago

Hi @paola-scibite. It was nice meeting you too. I have fixed the above 5 entries. The 1st pair were tautomers and now clearly differentiated. The 2nd and 3rd pairs were duplicates and have now been merged. The 4th pair (one of the compounds was specific compound whereas the other was a class of compounds). The 5th pair were supposed to be two different compounds.

Thanks