COMPOUND: C15018
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Entry
C15018 Compound
Name
3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one;
2-Nitroestrone
Formula
C18H21NO4
Exact mass
315.1471
Mol weight
315.3636
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396015
ChEBI:
79541
NIKKAJI:
J1.060.583K
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KCF data
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ATOM 23
1 C1y C 23.8932 -16.2333
2 C1y C 22.7205 -16.9068
3 C1z C 23.8991 -14.8865
4 C1x C 26.2209 -16.2626
5 C1y C 21.5536 -16.2160
6 C1x C 22.7205 -18.2596
7 C1x C 22.7437 -14.2012
8 C5x C 25.0778 -14.2245
9 C1a C 23.8932 -13.5336
10 C1x C 26.2390 -14.9153
11 C8y C 20.3750 -16.8953
12 C1x C 21.5654 -14.8688
13 C1x C 21.5418 -18.9274
14 C8y C 20.3692 -18.2480
15 C8x C 19.2021 -16.2160
16 C8x C 19.2021 -18.9215
17 C8y C 17.9657 -16.8953
18 C8y C 17.9595 -18.2480
19 O5x O 25.0256 -12.8805
20 O1a O 16.7684 -18.9540
21 N2b N 16.7696 -16.1839 #+
22 O3a O 15.5773 -16.8518
23 O3a O 16.7877 -14.7701 #-
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 8 19 2
23 18 20 1
24 17 21 1
25 21 22 2
26 21 23 1
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