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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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retinoid (CHEBI:26537) parent #4020

Closed K-r-ll closed 3 years ago

K-r-ll commented 3 years ago

retinoids (CHEBI:26537) are defined as

"Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof."

This compound, however, does not exist yet in (released version of) ChEBI. The hydrocarbon parent of retinoids is the "basic hydrocarbon" that JCBN refers to as "deoxyretinol" or "axerophthene" https://www.qmul.ac.uk/sbcs/iupac/misc/ret.html#p41

It corresponds to CAS 6895-29-0 and PDBeChem:AZE ALL-TRANS AXEROPHTHENE or 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohexene

So deoxyretinol is a diterpene (CHEBI:35190) retinoid (CHEBI:26537) has parent hydride deoxyretinol

Links https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/AZE https://chem.nlm.nih.gov/chemidplus/rn/6895-29-0

amalik01 commented 3 years ago

An entry has now been created for axerophthene (CHEBI:40918).

The issue with having deoxyretinol as the parent hydride of retinoid (CHEBI:26537) would be slightly misleading since there are children in this class which have double bonds in the cis-configuration and also 3rd/4th generation retinoids whose structures are completely different.