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EVODEX.1-R4730

Full Hydrogen-Mapped Reaction

SMIRKS

Reaction Rendering

[C:1]([C:2]([O:3][C:4](=[O:5])[C:6]([C:7](=[O:8])[O:9][C:10]([C:11]([H:20])([H:21])[H:22])([H:23])[H:24])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])([H:36])[H:37])([H:38])([H:39])[H:40].[H][O:19][H:41]>>[C:10]([C:11]([H:20])([H:21])[H:22])([O:19][H:41])([H:23])[H:24].[H][O:9][C:7]([C:6]([C:4]([O:3][C:2]([C:1]([H:38])([H:39])[H:40])([H:36])[H:37])=[O:5])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])=[O:8]

Source Database Data

Rxn Index Original Reaction Text Natural Organism Protein Refs Protein DB EC Number
192634 2-carboxyethyl-3-cyano-5-methylhexanoic acid ethyl ester + H2O = (3S)-2-carboxyethyl-3-cyano-5-methylhexanoic acid + ethanol False Thermomyces lanuginosus W8DVW0 uniprot 3.1.1.1

Derived Partial Reactions

EVODEX.1-P3870

[C:1]([C:2]([O:3][C:4](=[O:5])[C:6]([C:7](=[O:8])[O:9][C:10]([C:11]([H:20])([H:21])[H:22])([H:23])[H:24])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])([H:36])[H:37])([H:38])([H:39])[H:40]>>[H]O[C:10]([C:11]([H:20])([H:21])[H:22])([H:23])[H:24].[H][O:9][C:7]([C:6]([C:4]([O:3][C:2]([C:1]([H:38])([H:39])[H:40])([H:36])[H:37])=[O:5])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])=[O:8]

[C:1]([C:2]([O:3][C:4](=[O:5])[C:6]([C:7](=[O:8])[O:9][C:10]([C:11]([H:20])([H:21])[H:22])([H:23])[H:24])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])([H:36])[H:37])([H:38])([H:39])[H:40]>>[H]O[C:10]([C:11]([H:20])([H:21])[H:22])([H:23])[H:24].[H][O:9][C:7]([C:6]([C:4]([O:3][C:2]([C:1]([H:38])([H:39])[H:40])([H:36])[H:37])=[O:5])([C:12]([C:13]#[N:14])([C:15]([C:16]([C:17]([H:25])([H:26])[H:27])([C:18]([H:28])([H:29])[H:30])[H:31])([H:32])[H:33])[H:34])[H:35])=[O:8]