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EVODEX.1-R171

Full Hydrogen-Mapped Reaction

SMIRKS

Reaction Rendering

[O:16]=[O:17].[H][C@:4]([C:2](=[O:1])[O:3][H:18])([O:5][H])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23]>>[O:1]=[C:2]([O:3][H:18])[C:4](=[O:5])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23].[H][O:16][O:17][H]

Source Database Data

Rxn Index Original Reaction Text Natural Organism Protein Refs Protein DB EC Number
31912 4-trifluoromethyl-(S)-mandelate + O2 = (4-trifluoromethylphenyl)(oxo)acetic acid + H2O2 False Amycolatopsis orientalis O52792 uniprot 1.1.3.46

Derived Partial Reactions

EVODEX.1-P130

[O:16]=[O:17].[H][C@:4]([C:2](=[O:1])[O:3][H:18])([O:5][H])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23]>>[O:1]=[C:2]([O:3][H:18])[C:4](=[O:5])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23].[H][O:16][O:17][H]

[O:16]=[O:17].[H][C@:4]([C:2](=[O:1])[O:3][H:18])([O:5][H])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23]>>[O:1]=[C:2]([O:3][H:18])[C:4](=[O:5])[C:6]1:[C:7]([H:20]):[C:8]([H:21]):[C:9]([C:10]([F:11])([F:12])[F:13]):[C:14]([H:22]):[C:15]:1[H:23].[H][O:16][O:17][H]