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Issues with aerobactin

Open smoretti opened this issue 5 years ago • 0 comments

Hi

we found several issues with aerobactin compounds in ModelSEED.

  • cpd26452 SMILES looks to be invalid according to chemaxon and smiles drawer at least. Should be something like CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O.[Fe]
  • cpd03294 is aerobactin without Fe according to InChI, SMILES and formula. But it is involved in reactions such as rxn08144 that transform it in "Fe + aerobactin minus Fe3"
Fe+3 + aerobactin minus Fe3 <= Aerobactin
cpd10516 + cpd15411 <= cpd03294

smoretti avatar Sep 25 '20 11:09 smoretti