KEGG   COMPOUND: C17674
Entry
C17674                      Compound                               
Name
Cassiaside B2
Formula
C39H52O25
Exact mass
920.2798
Mol weight
920.8152
Structure
Other DBs
PubChem: 96024017
ChEBI: 81266
LinkDB
KCF data

ATOM        64
            1   C8y C    39.2796  -19.6048
            2   C8y C    39.2796  -21.0051
            3   C8y C    40.4698  -21.7053
            4   C8y C    41.6601  -21.0051
            5   C8y C    41.6601  -19.6048
            6   C8x C    40.4698  -18.9046
            7   C8x C    38.0893  -18.9046
            8   C8y C    36.8290  -19.6048
            9   C8x C    36.8290  -21.0051
            10  C8y C    38.0893  -21.7053
            11  C8y C    42.9204  -21.7053
            12  C8x C    44.1107  -21.0051
            13  C8y C    44.1107  -19.6048
            14  O2x O    42.9204  -18.9046
            15  O2a O    35.6387  -18.9046
            16  O2a O    38.0893  -23.1056
            17  O1a O    40.4698  -23.1056
            18  O5x O    42.9204  -23.1056
            19  C1a C    45.3010  -18.9046
            20  C1a C    34.3784  -19.6048
            21  C1y C    36.8290  -23.8058
            22  O2x O    35.6387  -23.1056
            23  C1y C    34.4484  -23.8058
            24  C1y C    34.4484  -25.2061
            25  C1y C    35.6387  -25.9063
            26  C1y C    36.8290  -25.2061
            27  C1b C    33.2581  -23.1056
            28  O1a O    35.6387  -27.3066
            29  O1a O    33.3981  -25.8363
            30  O1a O    38.0893  -25.9063
            31  O2a O    31.9978  -23.8058
            32  C1y C    30.8075  -24.5060
            33  O2x O    29.6172  -23.8058
            34  C1y C    28.3569  -24.5060
            35  C1y C    28.3569  -25.9063
            36  C1y C    29.6172  -26.6065
            37  C1y C    30.8075  -25.9063
            38  O2a O    29.6172  -28.0068
            39  C1b C    27.1666  -23.7358
            40  O1a O    27.1666  -26.6065
            41  O1a O    32.0678  -26.7465
            42  O1a O    25.9063  -24.4359
            43  C1y C    30.8075  -28.7070
            44  C1y C    30.8075  -30.1073
            45  C1y C    31.9978  -30.8075
            46  C1y C    33.2581  -30.1073
            47  C1y C    33.2581  -28.7070
            48  O2x O    31.9978  -28.0068
            49  C1b C    34.4484  -28.0068
            50  O1a O    31.9978  -32.2078
            51  O1a O    29.6172  -30.8075
            52  O1a O    34.4484  -30.7375
            53  O2a O    35.6387  -28.7070
            54  C1y C    36.8990  -29.4071
            55  C1y C    36.8990  -30.8075
            56  C1y C    38.0893  -31.5077
            57  C1y C    39.2796  -30.8075
            58  C1y C    39.2796  -29.4071
            59  O2x O    38.0893  -28.7070
            60  O1a O    38.0893  -32.9080
            61  C1b C    40.4698  -28.7070
            62  O1a O    35.6387  -31.6477
            63  O1a O    40.4698  -31.5077
            64  O1a O    41.6601  -29.4071
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    4  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    5  14 1
            17    8  15 1
            18   10  16 1
            19    3  17 1
            20   11  18 2
            21   13  19 1
            22   15  20 1
            23   21  16 1 #Up
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   23  27 1 #Up
            31   25  28 1 #Up
            32   24  29 1 #Down
            33   26  30 1 #Down
            34   27  31 1
            35   32  31 1 #Up
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   32  37 1
            42   36  38 1 #Up
            43   34  39 1 #Up
            44   35  40 1 #Down
            45   37  41 1 #Down
            46   39  42 1
            47   43  38 1 #Down
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 1
            53   43  48 1
            54   47  49 1 #Down
            55   45  50 1 #Down
            56   44  51 1 #Up
            57   46  52 1 #Up
            58   49  53 1
            59   54  53 1 #Down
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   58  59 1
            65   54  59 1
            66   56  60 1 #Down
            67   58  61 1 #Down
            68   55  62 1 #Up
            69   57  63 1 #Up
            70   61  64 1

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