SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])O[C:3](=[O:2])[C@@:12]2([H:29])[O:13][C:14]([O:15][H:30])([H:31])[C@@:16]([O:17][H:32])([H:33])[C@:18]([O:19][H:34])([H:35])[C@@:20]2([O:21][H:36])[H:37]):C([H]):C:1[H].[H][O:1][H:38]>>[O:1]([C:3](=[O:2])[C@@:12]1([H:29])[O:13][C:14]([O:15][H:30])([H:31])[C@@:16]([O:17][H:32])([H:33])[C@:18]([O:19][H:34])([H:35])[C@@:20]1([O:21][H:36])[H:37])[H:38]
Derived Operators
EVODEX.1-F77 - Elemental Balance
| O | -1 |
| C | -7 |
| H | -8 |
EVODEX.1-M105 - Mass Difference
-108.05754
EVODEX.1-E644 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H].[#8:1](-[H:31])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:31]
EVODEX.1-C506 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:3]):[#6](-[H]):[#6]:1-[H].[H]-[#8:1]>>[#8:1]-[#6:3]
EVODEX.1-N625 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:3](=[#8:2])-[#6:4]):[#6](-[H]):[#6]:1-[H].[H]-[#8:1]-[H:31]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:31]
EVODEX.1-Em30 - Reaction Operator Em
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
EVODEX.1-Nm30 - Reaction Operator Nm
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
Source Full Reactions
EVODEX.1-R4785
[O:2]=[C:3]([O:4][C:5]([C:6]1:[C:7]([H:22]):[C:8]([H:23]):[C:9]([H:24]):[C:10]([H:25]):[C:11]:1[H:26])([H:27])[H:28])[C@@:12]1([H:29])[O:13][C:14]([O:15][H:30])([H:31])[C@@:16]([O:17][H:32])([H:33])[C@:18]([O:19][H:34])([H:35])[C@@:20]1([O:21][H:36])[H:37].[H][O:1][H:38]>>[O:1]([C:3](=[O:2])[C@@:12]1([H:29])[O:13][C:14]([O:15][H:30])([H:31])[C@@:16]([O:17][H:32])([H:33])[C@:18]([O:19][H:34])([H:35])[C@@:20]1([O:21][H:36])[H:37])[H:38].[H][O:4][C:5]([C:6]1:[C:7]([H:22]):[C:8]([H:23]):[C:9]([H:24]):[C:10]([H:25]):[C:11]:1[H:26])([H:27])[H:28]