KEGG   COMPOUND: C14496
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
Other DBs
CAS: 604-82-0
PubChem: 17395496
ChEBI: 34747
NIKKAJI: J1.399.968F
KCF data

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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