Aerobactin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aerobactin stable oxygenation prediction

Aerobactin unstable oxygenation prediction

Aerobactin dehydrogenation prediction

Aerobactin reduction prediction

Aerobactin hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCNO)C(=O)[O-])C(=O)[O-])C(=O)[O-] N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(N)=O)C(=O)[O-])C(=O)[O-] UGT Conjugation prediction

Generation 3

Select a metabolite to form the next generation.