COMPOUND: C22008
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Entry
C22008 Compound
Name
Dolabradiene;
(4aS,4bR,7S,8aR,10aS)-7-Ethenyl-4b,7,10a-trimethyl-1-methylidenetetradecahydrophenanthrene
Formula
C20H32
Exact mass
272.2504
Mol weight
272.47
Structure
Mol file
KCF file
DB search
Reaction
R12224
R12258
Enzyme
1.14.14.159
4.2.3.196
Other DBs
PubChem:
384585068
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KCF data
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ATOM 20
1 C1x C 14.4200 -16.1700
2 C1x C 14.4200 -17.5700
3 C2y C 15.6324 -18.2700
4 C1z C 16.8449 -17.5700
5 C1y C 16.8449 -16.1700
6 C1x C 15.6324 -15.4700
7 C1x C 18.0573 -18.2700
8 C1x C 19.2697 -17.5700
9 C1y C 19.2697 -16.1700
10 C1z C 18.0573 -15.4700
11 C1x C 20.4822 -15.4700
12 C1z C 20.4822 -14.0700
13 C1x C 19.2697 -13.3700
14 C1x C 18.0573 -14.0700
15 C2a C 15.6324 -19.6700
16 C1a C 16.8449 -18.9700
17 C1a C 20.4822 -12.6700
18 C2b C 21.6946 -13.3700
19 C2a C 22.9071 -14.0700
20 C1a C 16.8449 -14.7700
BOND 22
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 3 15 2
18 4 16 1 #Up
19 12 17 1 #Up
20 12 18 1 #Down
21 18 19 2
22 10 20 1 #Up
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