Alpha-ochratoxin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-ochratoxin Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1CC23OC2(Cl)C=C(C(=O)O)C(O)=C3C(=O)O1 stable oxygenation prediction

CC1CC23OC2(Cl)C=C(C(=O)O)C(O)=C3C(=O)O1 unstable oxygenation prediction

CC1CC23OC2(Cl)C=C(C(=O)O)C(O)=C3C(=O)O1 dehydrogenation prediction

CC1CC23OC2(Cl)C=C(C(=O)O)C(O)=C3C(=O)O1 reduction prediction

CC1CC23OC2(Cl)C=C(C(=O)O)C(O)=C3C(=O)O1 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(O)CC12OC1(Cl)C=C(C(=O)O)C(O)=C2C(=O)O UGT Conjugation prediction

Generation 3

glucuronidation · 0.50

*OC1=C(C(=O)O)C2(CC(C)O)OC2(Cl)C=C1C(=O)O |$GlcA;;;;;;;;;;;;;;;;;;;$|