SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C:8]([C:7](=[C:6]([C:5]2:[C:4]([H:35]):[C:3]([O:2][C:1]([H:52])([H:53])[H:54]):[C:24]([O:25][H:51]):[C:23]([H:50]):[C:22]:2[H:49])[H:48])[H:47])=[O:9])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:34][C:32]([C@:30]([C:29]([C:27](=[O:26])[O:28][H:55])([H:59])[H:60])([O:31][H:56])[H:58])=[O:33]>>[C:1]([O:2][C:3]1:[C:4]([H:35]):[C:5]([C:6](=[C:7]([C:8](=[O:9])[O:34][C:32]([C@:30]([C:29]([C:27](=[O:26])[O:28][H:55])([H:59])[H:60])([O:31][H:56])[H:58])=[O:33])[H:47])[H:48]):[C:22]([H:49]):[C:23]([H:50]):[C:24]:1[O:25][H:51])([H:52])([H:53])[H:54]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1100 - Reaction Operator E
[#8:1]=[#6:2](-[#6:3]=[#6:4])-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#6:30]-[#8:32]-[H]>>[#8:1]=[#6:2](-[#6:3]=[#6:4])-[#8:32]-[#6:30]
EVODEX.1-C45 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6]1(-[H])-[#8]-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[#8]-[H])-[#6](-[H])(-[#8]-[H])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N420 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6:8](-[#6:7])=[#8:9])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:34]-[#6:32]>>[#6:7]-[#6:8](=[#8:9])-[#8:34]-[#6:32]
EVODEX.1-Em465 - Reaction Operator Em
[#6]-[#8]-[#6:8](-[#6:7]=[#6:6])=[#8:9].[H]-[#8:34]-[#6:32]>>[#6:6]=[#6:7]-[#6:8](=[#8:9])-[#8:34]-[#6:32]
EVODEX.1-Nm129 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#8:15]-[#6:16]>>[#6:4](=[#8:5])(-[#6:6])-[#8:15]-[#6:16]
Source Full Reactions
EVODEX.1-R2857
[C:1]([O:2][C:3]1:[C:4]([H:35]):[C:5]([C:6](=[C:7]([C:8](=[O:9])[O:10][C@:11]2([H:36])[O:12][C@@:13]([C:14]([O:15][H:37])([H:38])[H:39])([H:40])[C@:16]([O:17][H:41])([H:42])[C@@:18]([O:19][H:43])([H:44])[C@:20]2([O:21][H:45])[H:46])[H:47])[H:48]):[C:22]([H:49]):[C:23]([H:50]):[C:24]:1[O:25][H:51])([H:52])([H:53])[H:54].[H][O:34][C:32]([C@:30]([C:29]([C:27](=[O:26])[O:28][H:55])([H:59])[H:60])([O:31][H:56])[H:58])=[O:33]>>[C:1]([O:2][C:3]1:[C:4]([H:35]):[C:5]([C:6](=[C:7]([C:8](=[O:9])[O:34][C:32]([C@:30]([C:29]([C:27](=[O:26])[O:28][H:55])([H:59])[H:60])([O:31][H:56])[H:58])=[O:33])[H:47])[H:48]):[C:22]([H:49]):[C:23]([H:50]):[C:24]:1[O:25][H:51])([H:52])([H:53])[H:54].[H][O:10][C:11]1([H:36])[O:12][C@@:13]([C:14]([O:15][H:37])([H:38])[H:39])([H:40])[C@:16]([O:17][H:41])([H:42])[C@@:18]([O:19][H:43])([H:44])[C@:20]1([O:21][H:45])[H:46]