COMPOUND: C22897
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Entry
C22897 Compound
Name
Bonnadiene;
(1R,7R,7aR,11aR)-1,4,9-Trimethyl-7-(propan-2-yl)-2,3,5,6,7,7a,10,11-octahydro-1H-benzo[d]azulene
Formula
C20H32
Exact mass
272.2504
Mol weight
272.47
Structure
Mol file
KCF file
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Reaction
R13295
Enzyme
4.2.3.223
Other DBs
PubChem:
497620248
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KCF data
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ATOM 20
1 C1y C 17.0800 -15.3300
2 C1x C 18.2000 -14.4200
3 C1x C 19.5300 -14.7700
4 C2y C 20.1600 -16.0300
5 C1y C 17.0800 -16.7300
6 C2y C 19.5300 -17.2900
7 C1z C 18.2000 -17.5700
8 C1y C 18.0600 -18.9700
9 C1x C 19.3200 -19.5300
10 C1x C 20.3000 -18.4800
11 C2x C 15.4000 -16.7300
12 C2y C 14.7000 -17.9424
13 C1x C 15.3904 -19.0679
14 C1x C 17.0704 -19.0679
15 C1a C 13.3000 -17.9424
16 C1c C 15.8159 -14.7283
17 C1a C 14.6787 -15.5109
18 C1a C 15.7027 -13.3049
19 C1a C 21.5600 -16.0300
20 C1a C 16.8577 -20.7423
BOND 22
1 3 4 1
2 1 5 1
3 4 6 2
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 6 10 1
12 5 11 1
13 11 12 2
14 12 13 1
15 13 14 1
16 7 14 1 #Up
17 12 15 1
18 1 16 1 #Up
19 16 17 1
20 16 18 1
21 4 19 1
22 8 20 1 #Up
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