SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@:4]2([H:51])[C:3](=[C:2]([C:1]([H:69])([H:70])[H:71])[H:68])[C@@:24]([C:25]([C:26](=[O:27])[O:28][C:29]([C:30]([C:31]3:[C:32]([H:56]):[C:33]([H:57]):[C:34]([O:35][H:58]):[C:36]([O:37][H:59]):[C:38]:3[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[C:19]([C:20](=[O:21])[O:22][C:23]([H:53])([H:54])[H:55])=[C:18]([H:52])[O:17]2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:39][H:72]>>[C:1]([C:2](=[C:3]1[C@:4]([O:39][H:72])([H:51])[O:17][C:18]([H:52])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:53])([H:54])[H:55])[C@:24]1([C:25]([C:26](=[O:27])[O:28][C:29]([C:30]([C:31]1:[C:32]([H:56]):[C:33]([H:57]):[C:34]([O:35][H:58]):[C:36]([O:37][H:59]):[C:38]:1[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])[H:67])[H:68])([H:69])([H:70])[H:71]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1097 - Reaction Operator E
[#8:7]-[#6@:8](-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H:41])-[#6@@:21].[#8:28](-[H:53])-[H]>>[#8:7]-[#6@:8](-[#8:28]-[H:53])(-[H:41])-[#6@@:21]
EVODEX.1-C897 - Reaction Operator C
([H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:4])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[#6@@:24]).[H]-[#8:39]>>([#8:39]-[#6@:4].[#6@:24])
EVODEX.1-N1128 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:4](-[H:51])(-[#6:3]-[#6@@:24](-[#6:25])(-[H:67])-[#6:19])-[#8:17])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:39]-[H:72]>>[#6:3](-[#6@:4](-[#8:39]-[H:72])(-[H:51])-[#8:17])-[#6@@:24](-[#6:19])(-[#6:25])-[H:67]
EVODEX.1-Em124 - Reaction Operator Em
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
EVODEX.1-Nm158 - Reaction Operator Nm
[#6]-[#8]-[#6:13](-[#6:11])-[#8:27].[H]-[#8:39]>>[#6:11]-[#6:13](-[#8:39])-[#8:27]
Source Full Reactions
EVODEX.1-R5286
[C:1]([C:2](=[C:3]1[C@@:4]([O:5][C@:6]2([H:40])[O:7][C@@:8]([C:9]([O:10][H:41])([H:42])[H:43])([H:44])[C@:11]([O:12][H:45])([H:46])[C@@:13]([O:14][H:47])([H:48])[C@:15]2([O:16][H:49])[H:50])([H:51])[O:17][C:18]([H:52])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:53])([H:54])[H:55])[C@:24]1([C:25]([C:26](=[O:27])[O:28][C:29]([C:30]([C:31]1:[C:32]([H:56]):[C:33]([H:57]):[C:34]([O:35][H:58]):[C:36]([O:37][H:59]):[C:38]:1[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])[H:67])[H:68])([H:69])([H:70])[H:71].[H][O:39][H:72]>>[C:1]([C:2](=[C:3]1[C@:4]([O:39][H:72])([H:51])[O:17][C:18]([H:52])=[C:19]([C:20](=[O:21])[O:22][C:23]([H:53])([H:54])[H:55])[C@:24]1([C:25]([C:26](=[O:27])[O:28][C:29]([C:30]([C:31]1:[C:32]([H:56]):[C:33]([H:57]):[C:34]([O:35][H:58]):[C:36]([O:37][H:59]):[C:38]:1[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])[H:67])[H:68])([H:69])([H:70])[H:71].[H][O:5][C:6]1([H:40])[O:7][C@@:8]([C:9]([O:10][H:41])([H:42])[H:43])([H:44])[C@:11]([O:12][H:45])([H:46])[C@@:13]([O:14][H:47])([H:48])[C@:15]1([O:16][H:49])[H:50]