Alpha-ochratoxin

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Alpha-ochratoxin stable oxygenation prediction

Alpha-ochratoxin unstable oxygenation prediction

Alpha-ochratoxin dehydrogenation prediction

Alpha-ochratoxin reduction prediction

Alpha-ochratoxin hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1OC(=O)c2c(O)c(C(=O)O)cc(Cl)c2C1=O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC1OC(=O)C2=C(O)C3(C(=O)O)OC3C(Cl)=C2C1=O UGT Conjugation prediction

Generation 3

glucuronidation · 0.53

*OC1=C2C(=O)OC(C)C(=O)C2=C(Cl)C2OC12C(=O)O |$GlcA;;;;;;;;;;;;;;;;;;;$|