SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(O[C:3]([C:2]([C:1]([H:26])([H:27])[H:28])([H:24])[H:25])=[O:4]):C([H]):C([H]):C:2:C:1[H].[H][O:16][H:29]>>[C:1]([C:2]([C:3](=[O:4])[O:16][H:29])([H:24])[H:25])([H:26])([H:27])[H:28]
Derived Operators
EVODEX.1-F183 - Elemental Balance
| C | -10 |
| O | -1 |
| H | -8 |
EVODEX.1-M124 - Mass Difference
-144.05754
EVODEX.1-E879 - Reaction Operator E
[#6:11](-[#6@:2])(=[#8:12])-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[#8:24](-[H:46])-[H]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
EVODEX.1-C498 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]>>[#6:11]-[#8:24]
EVODEX.1-N614 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11](-[#6@:2])=[#8:12]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]-[H:46]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
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-R4765
[C:1]([C:2]([C:3](=[O:4])[O:5][C:6]1:[C:7]([H:17]):[C:8]([H:18]):[C:9]2:[C:10]([H:19]):[C:11]([H:20]):[C:12]([H:21]):[C:13]([H:22]):[C:14]:2:[C:15]:1[H:23])([H:24])[H:25])([H:26])([H:27])[H:28].[H][O:16][H:29]>>[C:1]([C:2]([C:3](=[O:4])[O:16][H:29])([H:24])[H:25])([H:26])([H:27])[H:28].[H][O:5][C:6]1:[C:7]([H:17]):[C:8]([H:18]):[C:9]2:[C:10]([H:19]):[C:11]([H:20]):[C:12]([H:21]):[C:13]([H:22]):[C:14]:2:[C:15]:1[H:23]