Substrate
/
Generation 1
/
Generation 2
XenoSite
Alpha-methylaconitate
CC(C(=O)O)=C(CC(=O)O)C(=O)O
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 1
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Trans-aconitic acid
O=C(O)C=C(CC(=O)O)C(=O)O
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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O=C(O)CC1(C(=O)O)OC1C(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 3
Select a metabolite to form the next generation.
glutathionation
Probability 0.11
0.11
protein
Probability 0.02
0.02
dna
Probability 0.02
0.02
glutathionation
Probability 0.01
0.01
dna
Probability 0.01
0.01
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