KEGG   COMPOUND: C13803
Entry
C13803                      Compound                               
Name
Alphaxalone;
Alfaxalone
Formula
C21H32O3
Exact mass
332.2351
Mol weight
332.477
Structure
Other DBs
CAS: 23930-19-0
PubChem: 854048
ChEBI: 34531
PDB-CCD: EY4[PDBj]
NIKKAJI: J3.157G
LinkDB
KCF data

ATOM        24
            1   C1x C    15.6444  -20.8830
            2   C1y C    15.6444  -22.2474
            3   C1x C    16.8260  -22.9296
            4   C1y C    18.0077  -22.2474
            5   C1z C    18.0077  -20.8830
            6   C1x C    16.8260  -20.2008
            7   C1x C    19.1893  -22.9296
            8   C1x C    20.3709  -22.2474
            9   C1y C    20.3709  -20.8830
            10  C1y C    19.1893  -20.2008
            11  C1y C    21.5525  -20.2008
            12  C1z C    21.5525  -18.8364
            13  C1x C    20.3709  -18.1542
            14  C5x C    19.1893  -18.8364
            15  C1x C    23.9157  -20.2008
            16  C1x C    23.9157  -18.8364
            17  C1y C    22.7341  -18.1542
            18  O1a O    14.4629  -22.9296
            19  C1a C    18.0094  -19.5186
            20  C1a C    21.5569  -17.4720
            21  O5x O    18.0096  -18.1553
            22  C5a C    22.7341  -16.7898
            23  O5a O    23.9197  -16.1052
            24  C1a C    21.5564  -16.1098
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   14  21 2
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1

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