SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[C:4]([C:3](=[C:2]([C:1]([H:64])([H:65])[H:66])[C:14]([C:15]([C@@:16]1([C:17]([H:37])([H:38])[H:39])[C@:18]2([H:40])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([C:23]([H:47])([H:48])[H:49])([C:24]([H:50])([H:51])[H:52])[C:25]2=[C:26]([H:53])[C:27]([H:54])([H:55])[C@@:28]1([C:29]([H:56])([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])[H:36])([H:34])[H:35].[H][O:30][H:67]>>[C:1]([C:2](=[C:3]([C:4]([O:30][H:67])([H:34])[H:35])[H:36])[C:14]([C:15]([C@@:16]1([C:17]([H:37])([H:38])[H:39])[C@:18]2([H:40])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([C:23]([H:47])([H:48])[H:49])([C:24]([H:50])([H:51])[H:52])[C:25]2=[C:26]([H:53])[C:27]([H:54])([H:55])[C@@:28]1([C:29]([H:56])([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E708 - Reaction Operator E
[#6:9](-[#6@@:8])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H:33])-[H:34].[#8:26](-[H:42])-[H]>>[#6:9](-[#6@@:8])(-[#8:26]-[H:42])(-[H:33])-[H:34]
EVODEX.1-C169 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:10].[H]-[#8:20]>>[#6:10]-[#8:20]
EVODEX.1-N1096 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:10](-[#6:9])(-[H:30])-[H:31].[H]-[#8:20]-[H:43]>>[#6:9]-[#6:10](-[#8:20]-[H:43])(-[H:30])-[H:31]
EVODEX.1-Em104 - Reaction Operator Em
[#15]-[#8]-[#6:12]-[#6:11].[H]-[#8:37]>>[#6:11]-[#6:12]-[#8:37]
EVODEX.1-Nm137 - Reaction Operator Nm
[#15]-[#8]-[#6:12]-[#6:11].[H]-[#8:37]>>[#6:11]-[#6:12]-[#8:37]
Source Full Reactions
EVODEX.1-R3319
[C:1]([C:2](=[C:3]([C:4]([O:5][P:6](=[O:7])([O:8][H:31])[O:9][P:10](=[O:11])([O:12][H:32])[O:13][H:33])([H:34])[H:35])[H:36])[C:14]([C:15]([C@@:16]1([C:17]([H:37])([H:38])[H:39])[C@:18]2([H:40])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([C:23]([H:47])([H:48])[H:49])([C:24]([H:50])([H:51])[H:52])[C:25]2=[C:26]([H:53])[C:27]([H:54])([H:55])[C@@:28]1([C:29]([H:56])([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][O:30][H:67]>>[C:1]([C:2](=[C:3]([C:4]([O:30][H:67])([H:34])[H:35])[H:36])[C:14]([C:15]([C@@:16]1([C:17]([H:37])([H:38])[H:39])[C@:18]2([H:40])[C:19]([H:41])([H:42])[C:20]([H:43])([H:44])[C:21]([H:45])([H:46])[C:22]([C:23]([H:47])([H:48])[H:49])([C:24]([H:50])([H:51])[H:52])[C:25]2=[C:26]([H:53])[C:27]([H:54])([H:55])[C@@:28]1([C:29]([H:56])([H:57])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][O:5][P:6](=[O:7])([O:8][H:31])[O:9][P:10](=[O:11])([O:12][H:32])[O:13][H:33]