COMPOUND: C14496
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Entry
C14496 Compound
Name
Estrololactone;
3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one
Formula
C18H22O3
Exact mass
286.1569
Mol weight
286.3655
Structure
Mol file
KCF file
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CAS:
604-82-0
PubChem:
17395496
ChEBI:
34747
NIKKAJI:
J1.399.968F
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KCF data
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ATOM 21
1 C8x C 18.9677 -21.3228
2 C8y C 18.9677 -22.6863
3 C8x C 20.1483 -23.3678
4 C8y C 21.3289 -22.6863
5 C8y C 21.3289 -21.3228
6 C8x C 20.1483 -20.6413
7 C1x C 22.5096 -23.3678
8 C1x C 23.6901 -22.6863
9 C1y C 23.6901 -21.3228
10 C1y C 22.5096 -20.6413
11 C1y C 24.8708 -20.6413
12 C1z C 24.8708 -19.2780
13 C1x C 23.6901 -18.5964
14 C1x C 22.5096 -19.2780
15 C1a C 24.8278 -17.9149
16 O1a O 17.7570 -23.3852
17 C1x C 26.0832 -21.3413
18 C1x C 27.2957 -20.6413
19 C7x C 27.2957 -19.2780
20 O7x O 26.0832 -18.5780
21 O6a O 28.5235 -18.5695
BOND 24
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 1
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 12 15 1 #Up
18 2 16 1
19 11 17 1
20 17 18 1
21 18 19 1
22 19 20 1
23 12 20 1
24 19 21 2
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