COMPOUND: C19733
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Entry
C19733 Compound
Name
Sophoradiol;
Olean-12-ene-3beta,22beta-diol
Formula
C30H50O2
Exact mass
442.3811
Mol weight
442.7168
Structure
Mol file
KCF file
DB search
Reaction
R09605
Enzyme
1.14.14.134
Other DBs
CAS:
6822-47-5
PubChem:
135626200
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KCF data
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ATOM 32
1 C1z C 20.8658 -18.6648
2 C1z C 22.1453 -17.9787
3 C1y C 19.6623 -17.9614
4 C1x C 20.8658 -20.0603
5 C1a C 21.4756 -17.2637
6 C2y C 22.0869 -16.5893
7 C1x C 23.2672 -18.6823
8 C1a C 22.0577 -19.3684
9 C1z C 18.3772 -18.6532
10 C1x C 19.6739 -16.5716
11 C1x C 19.6508 -20.7580
12 C1y C 23.3021 -15.9032
13 C2x C 20.8891 -15.8799
14 C1x C 24.4820 -18.0079
15 C1y C 18.4414 -20.0545
16 C1x C 17.2378 -17.9554
17 C1a C 18.4356 -17.2577
18 C1z C 24.4940 -16.6182
19 C1x C 23.3194 -14.5134
20 C1z C 17.2378 -20.7522
21 C1x C 16.0285 -18.6532
22 C1y C 25.7033 -15.9380
23 C1a C 25.6916 -17.3102
24 C1z C 24.5346 -13.8390
25 C1y C 16.0285 -20.0545
26 C1a C 17.7377 -22.1012
27 C1a C 16.5285 -21.9615
28 C1x C 25.7208 -14.5484
29 O1a O 26.9068 -16.4500
30 C1a C 25.2207 -12.6240
31 C1a C 23.8252 -12.6240
32 O1a O 14.8190 -20.7580
BOND 36
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1 #Up
5 2 6 1
6 2 7 1
7 2 8 1 #Down
8 3 9 1
9 3 10 1
10 4 11 1
11 6 12 1
12 6 13 2
13 7 14 1
14 9 15 1
15 9 16 1
16 9 17 1 #Up
17 12 18 1
18 12 19 1
19 15 20 1
20 16 21 1
21 18 22 1
22 18 23 1 #Up
23 19 24 1
24 20 25 1
25 20 26 1
26 20 27 1
27 22 28 1
28 22 29 1 #Up
29 24 30 1
30 24 31 1
31 25 32 1 #Up
32 10 13 1
33 11 15 1
34 14 18 1
35 21 25 1
36 24 28 1
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