COMPOUND: C21978
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Entry
C21978 Compound
Name
Cyclooctat-9-ene-5,7-diol;
(1S,3R,3aS,4R,7S,9aS,10aS)-1,4,9a-Trimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-3,4-diol
Formula
C20H34O2
Exact mass
306.2559
Mol weight
306.48
Structure
Mol file
KCF file
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Reaction
R12177
R12178
Pathway
map00997
Biosynthesis of various other secondary metabolites
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Module
M00921
Cyclooctatin biosynthesis, dimethylallyl-PP + isopentenyl-PP => cyclooctatin
Enzyme
1.14.99.61
1.14.99.62
Other DBs
PubChem:
376219011
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KCF data
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ATOM 22
1 C1y C 16.0406 -16.5309
2 C1y C 14.8498 -17.2314
3 C1x C 15.1300 -18.6323
4 C1y C 16.5309 -18.7724
5 C1y C 17.0913 -17.5115
6 C1z C 16.0406 -15.1300
7 C1x C 17.0212 -14.1493
8 C2x C 18.4221 -14.1493
9 C2y C 19.4728 -15.1300
10 C1z C 19.4728 -16.5309
11 C1x C 18.4922 -17.5115
12 C1x C 20.8037 -16.9512
13 C1x C 21.5742 -15.8304
14 C1y C 20.8037 -14.7097
15 C1c C 21.2240 -13.3788
16 C1a C 22.5549 -13.0986
17 C1a C 20.2434 -12.3281
18 C1a C 17.2314 -20.0332
19 C1a C 19.4728 -17.9318
20 C1a C 14.7097 -14.5696
21 O1a O 16.0406 -13.7291
22 O1a O 13.4975 -16.8690
BOND 24
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 1 6 1
7 6 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 5 11 1
12 11 10 1
13 10 12 1
14 12 13 1
15 13 14 1
16 9 14 1
17 14 15 1 #Down
18 15 16 1
19 15 17 1
20 4 18 1 #Up
21 10 19 1 #Down
22 6 20 1 #Up
23 6 21 1 #Down
24 2 22 1 #Down
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