COMPOUND: C21826
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Entry
C21826 Compound
Name
ent-3beta-Hydroxycassa-12,15-dien-2-one
Formula
C20H30O2
Exact mass
302.2246
Mol weight
302.45
Structure
Mol file
KCF file
DB search
Reaction
R11981
R11984
R11986
Pathway
map00904
Diterpenoid biosynthesis
map01110
Biosynthesis of secondary metabolites
Enzyme
1.14.14.69
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KCF data
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ATOM 22
1 C5x C 14.3287 -15.8664
2 C1y C 14.3287 -17.2644
3 C1z C 15.5170 -17.9633
4 C1y C 16.7751 -17.2644
5 C1z C 16.7751 -15.8664
6 C1x C 15.5170 -15.1675
7 C1x C 17.9633 -17.9633
8 C1x C 19.1516 -17.2644
9 C1y C 19.1516 -15.8664
10 C1y C 17.9633 -15.1675
11 C1y C 20.4097 -15.1675
12 C2y C 20.4097 -13.7696
13 C2x C 19.1516 -13.0007
14 C1x C 17.9633 -13.7696
15 C2b C 21.5979 -13.0007
16 C2a C 22.8561 -13.6997
17 C1a C 21.5979 -15.8664
18 C1a C 16.7751 -14.4685
19 C1a C 15.9363 -19.2914
20 C1a C 14.5384 -18.9419
21 O5x O 13.1163 -15.1664
22 O1a O 13.1163 -17.9644
BOND 24
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 2
15 13 14 1
16 10 14 1
17 12 15 1
18 15 16 2
19 11 17 1 #Up
20 5 18 1 #Down
21 3 19 1
22 3 20 1
23 1 21 2
24 2 22 1 #Down
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