SMIRKS
[H][O:3][C:2](=[O:1])[C:4](=[C:5]([C:6]1:[C:7]([H:38]):[C:8]([H:39]):[C:9]([O:10][H:40]):[C:11]([O:12][H:41]):[C:13]:1[H:42])[H:43])[H:44].[H]OC([H])([H])[C@@]1(O[C@@:22]2([H:49])[O:23][C@@:24]([C:25]([O:26][H:50])([H:51])[H:52])([H:53])[C@:27]([O:28][H:54])([H:55])[C@@:29]([O:30][H:56])([H:57])[C@:31]2([O:32][H:58])[H:59])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[O:1]=[C:2]([O:3][C@:22]1([H:49])[O:23][C@@:24]([C:25]([O:26][H:50])([H:51])[H:52])([H:53])[C@:27]([O:28][H:54])([H:55])[C@@:29]([O:30][H:56])([H:57])[C@:31]1([O:32][H:58])[H:59])[C:4](=[C:5]([C:6]1:[C:7]([H:38]):[C:8]([H:39]):[C:9]([O:10][H:40]):[C:11]([O:12][H:41]):[C:13]:1[H:42])[H:43])[H:44]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1098 - Reaction Operator E
[#8](-[#6](-[#6@@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#8]-[#6@@:9](-[H:45])(-[#8:10])-[#6@:18])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])-[H].[#6:33]-[#8:34]-[H]>>[#8:34](-[#6@@:9](-[H:45])(-[#8:10])-[#6@:18])-[#6:33]
EVODEX.1-C385 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[#8]-[#6@@:9])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:34]>>[#8:34]-[#6@@:9]
EVODEX.1-N459 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[#8]-[#6@@:9](-[H:45])(-[#8:10])-[#6@:18])-[#8]-[#6@](-[H])(-[#6](-[H])(-[H])-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:34]-[#6:33]>>[#8:34](-[#6@@:9](-[H:45])(-[#8:10])-[#6@:18])-[#6:33]
EVODEX.1-Em101 - Reaction Operator Em
[#6]-[#8]-[#6:9](-[#8:10])-[#6:18].[H]-[#8:34]-[#6:33]>>[#6:9](-[#8:34]-[#6:33])(-[#8:10])-[#6:18]
EVODEX.1-Nm134 - Reaction Operator Nm
[#6]-[#8]-[#6:9](-[#8:10])-[#6:18].[H]-[#8:34]-[#6:33]>>[#6:9](-[#8:34]-[#6:33])(-[#8:10])-[#6:18]
Source Full Reactions
EVODEX.1-R3211
[H][O:3][C:2](=[O:1])[C:4](=[C:5]([C:6]1:[C:7]([H:38]):[C:8]([H:39]):[C:9]([O:10][H:40]):[C:11]([O:12][H:41]):[C:13]:1[H:42])[H:43])[H:44].[O:14]([C:15]([C@@:16]1([H:45])[O:17][C@@:18]([C:19]([O:20][H:46])([H:47])[H:48])([O:21][C@@:22]2([H:49])[O:23][C@@:24]([C:25]([O:26][H:50])([H:51])[H:52])([H:53])[C@:27]([O:28][H:54])([H:55])[C@@:29]([O:30][H:56])([H:57])[C@:31]2([O:32][H:58])[H:59])[C@:33]([O:34][H:60])([H:61])[C@@:35]1([O:36][H:62])[H:63])([H:64])[H:65])[H:66]>>[O:1]=[C:2]([O:3][C@:22]1([H:49])[O:23][C@@:24]([C:25]([O:26][H:50])([H:51])[H:52])([H:53])[C@:27]([O:28][H:54])([H:55])[C@@:29]([O:30][H:56])([H:57])[C@:31]1([O:32][H:58])[H:59])[C:4](=[C:5]([C:6]1:[C:7]([H:38]):[C:8]([H:39]):[C:9]([O:10][H:40]):[C:11]([O:12][H:41]):[C:13]:1[H:42])[H:43])[H:44].[H][O:21][C:18]1([C:19]([O:20][H:46])([H:47])[H:48])[O:17][C@@:16]([C:15]([O:14][H:66])([H:64])[H:65])([H:45])[C@:35]([O:36][H:62])([H:63])[C@@:33]1([O:34][H:60])[H:61]