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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Classify N(4)-bis(aminopropyl)spermidine as a polyamine #4532

Open cmungall opened 1 month ago

cmungall commented 1 month ago

Currently the conjugate group "N(4)-bis(aminopropyl)spermidine" (with 2 specific protonated forms) classifies under "quarternary ammonium ion" which is IMO not useful

image

When we extend the graph to follow functional parent we get a path to spermidine and from there to polyamine:

image

However, there are should be a more direct classification. If we treat functional-parent-of as a classifying relationship, we get many false positives. And I don't think N(4)-bis(aminopropyl)spermidine should be classified as a spermidine

This chemical entity is synthesized by hyperthermophiles via the BpsA gene.

The literature suggests this should be classified as a https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4010994/

BpsA is a novel aminopropyltransferase essential for the synthesis of branched-chain polyamines

If we look at reactions involving this as a (branched-chain) polyamine

See also

https://www.rhea-db.org/rhea/44132 https://enzyme.expasy.org/EC/2.5.1.128