SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@:4]2([H:41])[C@@:3]([C:2](=[C:1]([H:51])[H:52])[H:50])([H:29])[C@@:24]([C:25]([C:26](=[O:27])[H:46])([H:47])[H:48])([H:49])[C:19]([C:20](=[O:21])[O:22][C:23]([H:43])([H:44])[H:45])=[C:18]([H:42])[O:17]2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[H]O[C@:4]1([H:41])[C@@:3]([C:2](=[C:1]([H:51])[H:52])[H:50])([H:29])[C@@:24]([C:25]([C:26](=[O:27])[H:46])([H:47])[H:48])([H:49])[C:19]([C:20](=[O:21])[O:22][C:23]([H:43])([H:44])[H:45])=[C:18]([H:42])[O:17]1
Derived Operators
EVODEX.1-F43 - Elemental Balance
| O | -5 |
| C | -6 |
| H | -10 |
EVODEX.1-M30 - Mass Difference
-162.0528
EVODEX.1-E522 - Reaction Operator E
[#6:3]-[#6@@:4](-[#8:5]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H:50])-[#8:17]>>[#6:3]-[#6:4](-[#8:5]-[H])(-[H:50])-[#8:17]
EVODEX.1-C168 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7]
EVODEX.1-N455 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@:4](-[H:37])(-[#6:3])-[#8:17])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@@:4](-[H:37])(-[#6:3])-[#8:17]
Source Full Reactions
EVODEX.1-R5179
[C:1](=[C:2]([C@@:3]1([H:29])[C@@:4]([O:5][C@:6]2([H:30])[O:7][C@@:8]([C:9]([O:10][H:31])([H:32])[H:33])([H:34])[C@:11]([O:12][H:35])([H:36])[C@@:13]([O:14][H:37])([H:38])[C@:15]2([O:16][H:39])[H:40])([H:41])[O:17][C:18]([H:42])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:43])([H:44])[H:45])[C@:24]1([C:25]([C:26](=[O:27])[H:46])([H:47])[H:48])[H:49])[H:50])([H:51])[H:52].[H][O:28][H:53]>>[C:1](=[C:2]([C@@:3]1([H:29])[C@:4]([O:28][H:53])([H:41])[O:17][C:18]([H:42])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:43])([H:44])[H:45])[C@:24]1([C:25]([C:26](=[O:27])[H:46])([H:47])[H:48])[H:49])[H:50])([H:51])[H:52].[H][O:5][C@:6]1([H:30])[O:7][C@@:8]([C:9]([O:10][H:31])([H:32])[H:33])([H:34])[C@:11]([O:12][H:35])([H:36])[C@@:13]([O:14][H:37])([H:38])[C@:15]1([O:16][H:39])[H:40]