KEGG   COMPOUND: C17516
Entry
C17516                      Compound                               
Name
Capsianside A
Formula
C76H124O33
Exact mass
1564.8025
Mol weight
1565.77
Structure
Other DBs
PubChem: 96023861
ChEBI: 81150
LinkDB
KCF data

ATOM        109
            1   O2a O    26.1764  -21.2779
            2   C1d C    27.3662  -21.9777
            3   C1b C    28.5560  -21.2779
            4   C1b C    29.7457  -21.9777
            5   C2b C    30.9355  -21.2779
            6   C2c C    32.1952  -21.9777
            7   C2b C    27.3662  -23.3775
            8   C2a C    28.6259  -24.0773
            9   C1b C    33.3850  -21.2779
            10  C1b C    34.5748  -21.9777
            11  C1a C    32.1952  -23.3775
            12  C2b C    35.7645  -21.2779
            13  C2c C    36.9543  -21.9777
            14  C1b C    38.1441  -21.2779
            15  C1a C    36.9543  -23.3775
            16  C1b C    39.3338  -21.9777
            17  C1y C    24.9167  -20.5780
            18  O2x O    24.9167  -19.1783
            19  C1y C    23.7269  -18.4784
            20  C1y C    22.4671  -19.1783
            21  C1y C    22.4671  -20.5780
            22  C1y C    23.7269  -21.2779
            23  O1a O    21.2774  -21.2779
            24  C1b C    23.7269  -17.0787
            25  O1a O    21.2774  -18.4784
            26  O2a O    23.7269  -22.6776
            27  O1a O    22.4671  -16.3088
            28  C1a C    26.1764  -22.6776
            29  C2b C    40.5236  -21.2779
            30  C2c C    41.9233  -21.2779
            31  C1b C    43.1131  -21.9777
            32  O2a O    44.3729  -21.2779
            33  C1a C    43.1831  -20.5780
            34  C1y C    45.5626  -21.9777
            35  C1y C    45.5626  -23.3775
            36  C1y C    46.7524  -24.0773
            37  C1y C    48.0121  -23.3775
            38  C1y C    48.0121  -21.9777
            39  O2x O    46.7524  -21.2779
            40  O2a O    46.7524  -25.4770
            41  C1a C    49.2019  -21.2779
            42  O1a O    44.3729  -24.0773
            43  O1a O    49.2019  -24.0773
            44  C1y C    46.7524  -26.8768
            45  O2x O    45.5626  -27.5766
            46  C1y C    45.5626  -29.0463
            47  C1y C    46.7524  -29.7462
            48  C1y C    48.0121  -29.0463
            49  C1y C    48.0121  -27.5766
            50  C1b C    44.3729  -29.7462
            51  O2a O    43.1831  -29.0463
            52  C1y C    41.9233  -28.3465
            53  O2x O    41.9233  -26.8768
            54  C1y C    40.7336  -26.1769
            55  C1y C    39.4738  -26.8768
            56  C1y C    39.4738  -28.3465
            57  C1y C    40.7336  -29.0463
            58  C1a C    40.7336  -24.7772
            59  O7a O    40.7336  -30.4461
            60  O1a O    38.2841  -26.2469
            61  O1a O    38.2841  -29.0463
            62  O1a O    49.2019  -29.7462
            63  O1a O    46.7524  -31.1459
            64  O1a O    49.2019  -26.9468
            65  C7a C    40.7336  -31.9858
            66  C2c C    39.4738  -32.6856
            67  O6a O    41.9233  -32.6856
            68  C2b C    38.2841  -31.9858
            69  C1c C    37.0943  -32.6856
            70  C1b C    35.9045  -31.9858
            71  C2c C    34.7148  -32.6856
            72  C2b C    33.5250  -31.9858
            73  C1b C    32.3352  -32.6856
            74  C1b C    31.1455  -31.9858
            75  C2c C    29.9557  -32.6856
            76  C1a C    39.4738  -34.0854
            77  O1a O    37.0943  -34.0854
            78  C1a C    34.7148  -34.0854
            79  C2b C    28.7659  -31.9858
            80  C1b C    27.5062  -32.6856
            81  C1b C    26.3164  -31.9858
            82  C1d C    25.1266  -32.6856
            83  O2a O    23.9369  -31.9858
            84  C2b C    25.1266  -34.0854
            85  C2a C    26.3864  -34.7852
            86  C1a C    23.9369  -33.3855
            87  C1y C    22.7471  -31.2859
            88  O2x O    22.7471  -29.8862
            89  C1y C    21.4873  -29.1863
            90  C1y C    20.2976  -29.8862
            91  C1y C    20.2976  -31.2859
            92  C1y C    21.4873  -31.9858
            93  O1a O    19.1078  -31.9858
            94  O1a O    21.4873  -33.3855
            95  C1b C    21.4873  -27.9266
            96  O1a O    20.2976  -27.1567
            97  O1a O    19.1078  -29.1863
            98  C1a C    29.9557  -34.0854
            99  C1y C    23.7269  -24.0776
            100 C1y C    22.5158  -24.7769
            101 C1y C    22.5158  -26.1769
            102 C1y C    23.7282  -26.8768
            103 C1y C    24.9393  -26.1776
            104 O2x O    24.9393  -24.7776
            105 C1b C    26.1382  -26.8699
            106 O1a O    21.3203  -26.8673
            107 O1a O    23.7282  -28.2800
            108 O1a O    21.3230  -24.0880
            109 O1a O    26.1382  -28.2699
BOND        114
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     2   7 1
            7     7   8 2
            8     6   9 1
            9     9  10 1
            10    6  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   17   1 1 #Up
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  22 1
            23   21  23 1 #Up
            24   19  24 1 #Up
            25   20  25 1 #Down
            26   22  26 1 #Down
            27   24  27 1
            28    2  28 1 #Down
            29   16  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 1
            33   30  33 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   34  39 1
            40   36  40 1 #Up
            41   38  41 1 #Up
            42   35  42 1 #Up
            43   37  43 1 #Down
            44   44  40 1 #Up
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   44  49 1
            51   46  50 1 #Up
            52   50  51 1
            53   52  51 1 #Up
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   52  57 1
            60   54  58 1 #Down
            61   57  59 1 #Down
            62   55  60 1 #Up
            63   56  61 1 #Down
            64   48  62 1 #Up
            65   47  63 1 #Down
            66   49  64 1 #Down
            67   59  65 1
            68   65  66 1
            69   65  67 2
            70   66  68 2
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 2
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   66  76 1
            79   69  77 1 #Down
            80   71  78 1
            81   75  79 2
            82   79  80 1
            83   80  81 1
            84   81  82 1
            85   82  83 1
            86   82  84 1
            87   84  85 2
            88   82  86 1 #Down
            89   87  83 1 #Up
            90   87  88 1
            91   88  89 1
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   87  92 1
            96   91  93 1 #Up
            97   92  94 1 #Down
            98   89  95 1 #Up
            99   95  96 1
            100  90  97 1 #Down
            101  75  98 1
            102  34  32 1 #Down
            103  99  26 1 #Down
            104  99 100 1
            105 100 101 1
            106 101 102 1
            107 102 103 1
            108 103 104 1
            109  99 104 1
            110 103 105 1 #Down
            111 101 106 1 #Down
            112 102 107 1 #Up
            113 100 108 1 #Up
            114 105 109 1

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