COMPOUND: C14590
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Entry
C14590 Compound
Name
Estra-1,3,5(10),6-tetraen-3,17beta-diol;
6-Dehydroestradiol
Formula
C18H22O2
Exact mass
270.162
Mol weight
270.3661
Structure
Mol file
KCF file
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Other DBs
CAS:
7291-41-0
PubChem:
17395590
ChEBI:
62850
NIKKAJI:
J112.451J
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KCF data
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ATOM 20
1 C8x C 19.2772 -18.8293
2 C8y C 19.2772 -20.1895
3 C8x C 20.4551 -20.8695
4 C8y C 21.6330 -20.1895
5 C8y C 21.6330 -18.8293
6 C8x C 20.4551 -18.1493
7 C2x C 22.8109 -20.8695
8 C2x C 23.9888 -20.1895
9 C1y C 23.9888 -18.8293
10 C1y C 22.8109 -18.1493
11 C1y C 25.1668 -18.1493
12 C1z C 25.1668 -16.7891
13 C1x C 23.9888 -16.1091
14 C1x C 22.8109 -16.7891
15 C1x C 27.5225 -18.1493
16 C1x C 27.5225 -16.7891
17 C1y C 26.3446 -16.1091
18 C1a C 25.1938 -15.4291
19 O1a O 26.3498 -14.7490
20 O1a O 18.0577 -20.8938
BOND 23
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 2
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 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 12 18 1 #Up
22 17 19 1 #Up
23 2 20 1
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