COMPOUND: C22115
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Entry
C22115 Compound
Name
4alpha-Formyl-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-3beta-ol
Formula
C31H50O2
Exact mass
454.3811
Mol weight
454.73
Structure
Mol file
KCF file
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Reaction
R12369
R12370
Enzyme
1.14.18.10
Other DBs
PubChem:
405226307
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KCF data
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ATOM 33
1 C1z C 16.2468 -16.2468
2 C1z C 15.0562 -16.9471
3 C1y C 17.3673 -16.9471
4 C1x C 14.9862 -15.5465
5 C1x C 16.2468 -14.8462
6 C1y C 15.0562 -18.3477
7 C1x C 13.8658 -16.2468
8 C1z C 18.6278 -16.2468
9 C1x C 17.3673 -18.3477
10 C1x C 17.4373 -14.2159
11 C1z C 13.8658 -19.0480
12 C1x C 16.1768 -19.0480
13 C1x C 12.6753 -16.9471
14 C1z C 18.6979 -14.9162
15 C1x C 21.0088 -16.2468
16 C1a C 18.6278 -17.6474
17 C1y C 12.6753 -18.3477
18 C1y C 19.8883 -14.2159
19 C1a C 18.6979 -13.5156
20 C1x C 21.0088 -14.9162
21 O1a O 11.4848 -19.0480
22 C1c C 19.8883 -12.8153
23 C1b C 21.0088 -12.1851
24 C1a C 18.6979 -12.1851
25 C1b C 22.1993 -12.8153
26 C2c C 23.3898 -12.1851
27 C1c C 24.5803 -12.8153
28 C2a C 23.3898 -10.7845
29 C1a C 24.5803 -14.2159
30 C1a C 25.7708 -12.1150
31 C1a C 13.1655 -20.2385
32 C4a C 14.1458 -20.5180
33 O4a O 15.2183 -21.0080
BOND 37
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 1 5 1
5 2 6 1
6 2 7 1
7 3 8 1
8 3 9 1
9 5 10 1
10 6 11 1
11 6 12 1
12 7 13 1
13 8 14 1
14 8 15 1
15 8 16 1 #Down
16 11 17 1
17 14 18 1
18 14 19 1 #Up
19 15 20 1
20 17 21 1 #Up
21 18 22 1
22 22 23 1
23 22 24 1 #Down
24 23 25 1
25 25 26 1
26 26 27 1
27 26 28 2
28 27 29 1
29 27 30 1
30 2 4 1 #Up
31 9 12 1
32 10 14 1
33 13 17 1
34 18 20 1
35 11 31 1 #Up
36 11 32 1 #Down
37 32 33 2
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