KEGG   COMPOUND: C17526
Entry
C17526                      Compound                               
Name
Boivinide A;
Corotoxigenin-3-O-beta-D-glucopyranosyl-(1->4)-beta-D-digitalopyranoside
Formula
C36H54O14
Exact mass
710.3514
Mol weight
710.8056
Structure
Brite
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C17526  Boivinide A
Other DBs
PubChem: 96023871
ChEBI: 81159
KNApSAcK: C00038612
NIKKAJI: J2.541.019J
LinkDB
KCF data

ATOM        50
            1   C1x C    34.3700  -26.5300
            2   C1y C    34.3700  -27.9300
            3   C1x C    35.6300  -28.5600
            4   C1y C    36.8200  -27.9300
            5   C1z C    36.8200  -26.5300
            6   C1x C    35.6300  -25.8300
            7   C1x C    38.0100  -28.5600
            8   C1x C    39.2000  -27.9300
            9   C1y C    39.2000  -26.5300
            10  C1y C    38.0100  -25.8300
            11  C1z C    40.3900  -25.8300
            12  C1z C    40.3900  -24.4300
            13  C1x C    39.2000  -23.8000
            14  C1x C    38.0100  -24.4300
            15  C1x C    42.7700  -25.8300
            16  C1x C    42.7700  -24.4300
            17  C1y C    41.5800  -23.8000
            18  C1a C    40.3900  -23.1000
            19  C4a C    36.8200  -25.1300
            20  O1a O    40.3900  -27.2300
            21  C2y C    41.5800  -22.4000
            22  C1x C    42.7000  -21.5600
            23  O7x O    42.2100  -20.3000
            24  C7x C    40.8800  -20.3000
            25  C2x C    40.4600  -21.5600
            26  O6a O    40.0400  -19.1800
            27  O2a O    33.1800  -28.5600
            28  C1y C    31.9900  -29.2600
            29  O2x O    30.8000  -28.5600
            30  C1y C    29.6100  -29.2600
            31  C1y C    29.6100  -30.6600
            32  C1y C    30.8000  -31.3600
            33  C1y C    31.9900  -30.6600
            34  O2a O    28.4200  -31.3600
            35  C1a C    28.4200  -28.5600
            36  O2a O    30.8000  -32.6900
            37  O1a O    33.1800  -31.3600
            38  O4a O    35.6300  -24.4300
            39  C1y C    27.2076  -32.0600
            40  O2x O    26.0121  -31.3696
            41  C1y C    24.7996  -32.0695
            42  C1y C    24.7994  -33.4695
            43  C1y C    25.9949  -34.1599
            44  C1y C    27.2074  -33.4600
            45  C1b C    23.5684  -31.3585
            46  O1a O    25.9947  -35.5598
            47  O1a O    23.5766  -34.1754
            48  O1a O    28.4366  -34.1700
            49  O1a O    22.3715  -32.0495
            50  C1a C    32.0124  -33.3900
BOND        56
            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   12  18 1 #Up
            22    5  19 1 #Up
            23   11  20 1 #Up
            24   17  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   21  25 2
            30   24  26 2
            31    2  27 1 #Up
            32   28  27 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Up
            40   30  35 1 #Up
            41   32  36 1 #Up
            42   33  37 1 #Down
            43   19  38 2
            44   39  34 1 #Up
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 1
            50   39  44 1
            51   41  45 1 #Up
            52   43  46 1 #Up
            53   42  47 1 #Down
            54   44  48 1 #Down
            55   45  49 1
            56   36  50 1

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