COMPOUND: C15007
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Entry
C15007 Compound
Name
2-Nitroestra-1,3,5(10)-triene-3,17beta-diol;
2-Nitroestradiol
Formula
C18H23NO4
Exact mass
317.1627
Mol weight
317.3795
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396004
ChEBI:
79530
NIKKAJI:
J893.840G
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KCF data
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ATOM 23
1 C1y C 24.5372 -16.5004
2 C1y C 23.3604 -17.1762
3 C1z C 24.5431 -15.1488
4 C1x C 26.8731 -16.5298
5 C1y C 22.1894 -16.4830
6 C1x C 23.3604 -18.5338
7 C1x C 23.3837 -14.4611
8 C1y C 25.7260 -14.4845
9 C1a C 24.5372 -13.7912
10 C1x C 26.8913 -15.1777
11 C8y C 21.0066 -17.1647
12 C1x C 22.2012 -15.1311
13 C1x C 22.1775 -19.2040
14 C8y C 21.0008 -18.5222
15 C8x C 19.8296 -16.4830
16 C8x C 19.8296 -19.1980
17 C8y C 18.5189 -17.1647
18 C8y C 18.5826 -18.5222
19 O1a O 17.3874 -19.2306
20 O1a O 25.6736 -13.1358
21 N2b N 17.3886 -16.4508 #+
22 O3a O 16.1274 -17.1139
23 O3a O 17.4440 -15.0525 #-
BOND 26
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 11 14 2
14 11 15 1
15 14 16 1
16 15 17 2
17 16 18 2
18 7 12 1
19 8 10 1
20 13 14 1
21 17 18 1
22 18 19 1
23 8 20 1 #Up
24 17 21 1
25 21 22 2
26 21 23 1
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