CHEBI:188918 and CHEBI:81305, to merge?

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Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.

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CHEBI:188918 and CHEBI:81305, to merge? #4188

Open kaxelsen opened 2 years ago

kaxelsen commented 2 years ago

Hi Adnan,

I just realised that these two compounds 7-Oxateasterone (CHEBI:81305) and 7-oxoteasterone (CHEBI:188918) might be the same despite the small differences in names and structures.

If you agree they are the same, please merge.

Cheers, Kristian

K-r-ll commented 2 years ago

It definitely should be named 7-oxateasterone, as in the reference [PubMed:18685225]. The structure in CHEBI:81305 (originally from KEGG C17733) faithfully represents that of PubMed:18685225, Fig.1 (1) and has undefined stereochemitry at positions 5, 8, 9, 14 and 17, while the structure CHEBI:188918 is completely stereochemically defined. So, strictly speaking, CHEBI:188918 is a CHEBI:81305. What is the source of the structure CHEBI:188918?

kaxelsen commented 2 years ago

Hi Kirill,

I have taken it from the paper you also cite pmid:18685225. I have derived the structure from brassinolide CHEBI:28277 as it is part of a biosynthesis network leading to brassinolide, see pmid:16460510, pmid:17198693 and pmid:22170941. It is also closely related to CHEBI:185407 (7-oxatyphasterol; note that MetaboLights uses a wrong name) that has the same overall structure and is also mentioned in pmid:18685225.

Cheers, Kristian