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
Hi
we found several issues with aerobactin compounds in ModelSEED.
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]