KEGG   COMPOUND: C21821
Entry
C21821                      Compound                               

Name
Daturadiol;
6beta-Hydroxy-beta-amyrin;
Olean-12-ene-3beta,6beta-diol
Formula
C30H50O2
Exact mass
442.3811
Mol weight
442.7168
Structure
Reaction
Enzyme
Other DBs
CAS: 41498-79-7
ChEMBL: CHEMBL3633243
KCF data

ATOM        32
            1   C1z C    19.1974  -17.4458
            2   C1z C    20.5286  -16.7452
            3   C1y C    18.0063  -16.7452
            4   C1x C    19.1974  -18.8471
            5   C1a C    18.6369  -16.0445
            6   C2y C    20.4585  -15.4140
            7   C1x C    21.6496  -17.5159
            8   C1a C    20.3885  -18.1464
            9   C1z C    16.8152  -17.4458
            10  C1x C    18.0063  -15.3439
            11  C1y C    18.0063  -19.5477
            12  C1y C    21.6496  -14.7133
            13  C2x C    19.2674  -14.7133
            14  C1x C    22.8407  -16.8152
            15  C1y C    16.8152  -18.8471
            16  C1x C    15.6241  -16.7452
            17  C1a C    16.8152  -16.0445
            18  C1z C    22.8407  -15.4140
            19  C1x C    21.6496  -13.3120
            20  C1z C    15.6241  -19.5477
            21  C1x C    14.3630  -17.4458
            22  C1x C    24.1018  -14.7133
            23  C1a C    24.0318  -16.1146
            24  C1z C    22.9107  -12.6114
            25  C1y C    14.3630  -18.8471
            26  C1a C    16.1146  -21.0190
            27  C1a C    14.8534  -20.7388
            28  C1x C    24.1018  -13.3821
            29  C1a C    22.2101  -11.4203
            30  C1a C    23.5413  -11.4203
            31  O1a O    13.1719  -19.5477
            32  O1a O    18.0063  -20.9477
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  25 1
            35   24  28 1
            36   11  32 1 #Up

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