SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@:12]2([H:71])[C@:9]([C:10]([O:11][H:56])([H:57])[H:58])([H:59])[O:8][C@:7]([O:6][C@@:5]3([H:76])[C:4]([H:53])([H:54])[C:3]([H:51])([H:52])[C@@:2]4([C:1]([H:102])([H:103])[H:104])[C@@:30]([H:79])([C:29]3([H:77])[H:78])[C:31]([H:80])([H:81])[C:32]([H:82])([H:83])[C@:33]3([H:84])[C:34]4([H:85])[C:35]([H:86])([H:87])[C:36]([H:88])([H:89])[C@:37]4([C:38]([H:90])([H:91])[H:92])[C@:39]([C:40]5=[C:41]([H:93])[C:42](=[O:43])[O:44][C:45]5([H:94])[H:95])([H:96])[C:46]([H:97])([H:98])[C:47]([H:99])([H:100])[C@@:48]34[O:49][H:101])([H:55])[C@@:27]([O:28][H:74])([H:75])[C@:25]2([O:26][H:72])[H:73])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[H]O[C@@:12]1([H:71])[C@:9]([C:10]([O:11][H:56])([H:57])[H:58])([H:59])[O:8][C@:7]([O:6][C@@:5]2([H:76])[C:4]([H:53])([H:54])[C:3]([H:51])([H:52])[C@@:2]3([C:1]([H:102])([H:103])[H:104])[C@@:30]([H:79])([C:29]2([H:77])[H:78])[C:31]([H:80])([H:81])[C:32]([H:82])([H:83])[C@:33]2([H:84])[C:34]3([H:85])[C:35]([H:86])([H:87])[C:36]([H:88])([H:89])[C@:37]3([C:38]([H:90])([H:91])[H:92])[C@:39]([C:40]4=[C:41]([H:93])[C:42](=[O:43])[O:44][C:45]4([H:94])[H:95])([H:96])[C:46]([H:97])([H:98])[C:47]([H:99])([H:100])[C@@:48]23[O:49][H:101])([H:55])[C@@:27]([O:28][H:74])([H:75])[C@:25]1([O:26][H:72])[H:73]
Derived Operators
EVODEX.1-F43 - Elemental Balance
| O | -5 |
| C | -6 |
| H | -10 |
EVODEX.1-M30 - Mass Difference
-162.0528
EVODEX.1-E523 - Reaction Operator E
[#8](-[#6@@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]>>[#8](-[#6@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[H]
EVODEX.1-C168 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7]
EVODEX.1-N1250 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7](-[H:48])(-[#6@@:6])-[#6@@:20])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7](-[H:48])(-[#6@@:6])-[#6@@:20]
Source Full Reactions
EVODEX.1-R5288
[C:1]([C@:2]12[C:3]([H:51])([H:52])[C:4]([H:53])([H:54])[C@@:5]([O:6][C@:7]3([H:55])[O:8][C@@:9]([C:10]([O:11][H:56])([H:57])[H:58])([H:59])[C@:12]([O:13][C@:14]4([H:60])[O:15][C@@:16]([C:17]([O:18][H:61])([H:62])[H:63])([H:64])[C@:19]([O:20][H:65])([H:66])[C@@:21]([O:22][H:67])([H:68])[C@:23]4([O:24][H:69])[H:70])([H:71])[C@@:25]([O:26][H:72])([H:73])[C@:27]3([O:28][H:74])[H:75])([H:76])[C:29]([H:77])([H:78])[C@@:30]1([H:79])[C:31]([H:80])([H:81])[C:32]([H:82])([H:83])[C@:33]1([H:84])[C:34]2([H:85])[C:35]([H:86])([H:87])[C:36]([H:88])([H:89])[C@:37]2([C:38]([H:90])([H:91])[H:92])[C@:39]([C:40]3=[C:41]([H:93])[C:42](=[O:43])[O:44][C:45]3([H:94])[H:95])([H:96])[C:46]([H:97])([H:98])[C:47]([H:99])([H:100])[C@@:48]12[O:49][H:101])([H:102])([H:103])[H:104].[H][O:50][H:105]>>[C:1]([C@:2]12[C:3]([H:51])([H:52])[C:4]([H:53])([H:54])[C@@:5]([O:6][C@:7]3([H:55])[O:8][C@@:9]([C:10]([O:11][H:56])([H:57])[H:58])([H:59])[C@@:12]([O:50][H:105])([H:71])[C@@:25]([O:26][H:72])([H:73])[C@:27]3([O:28][H:74])[H:75])([H:76])[C:29]([H:77])([H:78])[C@@:30]1([H:79])[C:31]([H:80])([H:81])[C:32]([H:82])([H:83])[C@:33]1([H:84])[C:34]2([H:85])[C:35]([H:86])([H:87])[C:36]([H:88])([H:89])[C@:37]2([C:38]([H:90])([H:91])[H:92])[C@:39]([C:40]3=[C:41]([H:93])[C:42](=[O:43])[O:44][C:45]3([H:94])[H:95])([H:96])[C:46]([H:97])([H:98])[C:47]([H:99])([H:100])[C@@:48]12[O:49][H:101])([H:102])([H:103])[H:104].[H][O:13][C@:14]1([H:60])[O:15][C@@:16]([C:17]([O:18][H:61])([H:62])[H:63])([H:64])[C@:19]([O:20][H:65])([H:66])[C@@:21]([O:22][H:67])([H:68])[C@:23]1([O:24][H:69])[H:70]