SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])O[C:12]([C@:10]([C@:8]([C@@:6]([C@:4]([C:3](=[O:2])[H:37])([O:5][H:22])[H:36])([O:7][H:23])[H:35])([O:9][H:24])[H:34])([O:11][H:25])[H:33])=[O:13]):C([H]):C:1[H].[H][O:1][H:38]>>[O:1]([C:12]([C@:10]([C@:8]([C@@:6]([C@:4]([C:3](=[O:2])[H:37])([O:5][H:22])[H:36])([O:7][H:23])[H:35])([O:9][H:24])[H:34])([O:11][H:25])[H:33])=[O:13])[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-R4786
[O:2]=[C:3]([C@:4]([O:5][H:22])([C@@:6]([O:7][H:23])([C@:8]([O:9][H:24])([C@:10]([O:11][H:25])([C:12](=[O:13])[O:14][C:15]([C:16]1:[C:17]([H:26]):[C:18]([H:27]):[C:19]([H:28]):[C:20]([H:29]):[C:21]:1[H:30])([H:31])[H:32])[H:33])[H:34])[H:35])[H:36])[H:37].[H][O:1][H:38]>>[H][O:14][C:15]([C:16]1:[C:17]([H:26]):[C:18]([H:27]):[C:19]([H:28]):[C:20]([H:29]):[C:21]:1[H:30])([H:31])[H:32].[O:1]([C:12]([C@:10]([C@:8]([C@@:6]([C@:4]([C:3](=[O:2])[H:37])([O:5][H:22])[H:36])([O:7][H:23])[H:35])([O:9][H:24])[H:34])([O:11][H:25])[H:33])=[O:13])[H:38]