KEGG   COMPOUND: C10240
Entry
C10240                      Compound                               
Name
Rugosin D
Formula
C82H58O52
Exact mass
1874.1894
Mol weight
1875.3067
Structure
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C10240  Rugosin D
Other DBs
CAS: 84754-11-0
PubChem: 12426
ChEBI: 8911
KNApSAcK: C00002937
3DMET: B03666
NIKKAJI: J362.269J
LinkDB
KCF data

ATOM        134
            1   C1y C    19.9035  -17.4211
            2   C1y C    21.0596  -16.7453
            3   C1y C    18.7659  -16.7453
            4   O7a O    19.8978  -18.6705
            5   C1y C    21.0596  -15.4244
            6   O7a O    22.2174  -17.4647
            7   C1y C    18.7659  -15.4244
            8   O7x O    16.6315  -17.8309
            9   C7a C    18.8672  -19.3886
            10  O2x O    19.9035  -14.7672
            11  C7a C    22.2174  -18.8055
            12  C1x C    17.6328  -14.7672
            13  C7x C    16.6315  -19.3102
            14  C8y C    18.9010  -20.6437
            15  O6a O    17.8349  -18.7453
            16  C8y C    23.3620  -19.4687
            17  O6a O    21.0654  -19.4687
            18  O7x O    16.6115  -15.6110
            19  C8y C    15.4800  -19.9734
            20  O6a O    17.7414  -19.9969
            21  C8x C    17.7634  -21.3304
            22  C8x C    20.0701  -21.2837
            23  C8x C    23.3620  -20.8138
            24  C8x C    24.5066  -18.8055
            25  C7x C    15.4602  -14.9480
            26  C8x C    15.4800  -21.3114
            27  C8y C    14.3364  -19.3102
            28  C8y C    17.7750  -22.6629
            29  C8y C    20.0994  -22.6220
            30  C8y C    24.5066  -21.4814
            31  C8y C    25.6758  -19.4687
            32  C8y C    14.3153  -15.6110
            33  O6a O    15.4602  -13.6212
            34  C8y C    14.3364  -21.9865
            35  C8y C    13.1744  -19.9734
            36  C8y C    18.9489  -23.3156
            37  O1a O    16.6291  -23.3506
            38  O1a O    21.2485  -23.2620
            39  C8y C    25.6758  -20.8138
            40  O1a O    24.5066  -22.8095
            41  O1a O    26.8204  -18.7997
            42  C8y C    14.3153  -16.9504
            43  C8x C    13.1778  -14.9480
            44  C8y C    13.1744  -21.3114
            45  O1a O    14.3492  -23.3200
            46  O1a O    12.0227  -19.3102
            47  O1a O    18.9885  -24.8530
            48  O1a O    26.8261  -21.2540
            49  C8y C    13.1778  -17.6383
            50  C8y C    12.0087  -15.6110
            51  O1a O    12.0227  -21.9689
            52  C8y C    12.0087  -16.9504
            53  O1a O    13.1778  -18.9587
            54  O1a O    10.8639  -14.9422
            55  O1a O    10.8582  -17.6207
            56  O7a O    22.2574  -14.7302
            57  C7a C    23.4601  -15.4157
            58  C8y C    24.6507  -14.7214
            59  O6a O    23.4654  -16.7955
            60  C8y C    25.8411  -15.4125
            61  C8y C    27.0387  -14.7183
            62  C8y C    27.0335  -13.3382
            63  C8y C    25.8308  -12.6456
            64  C8x C    24.6471  -13.3470
            65  O1a O    25.8257  -11.2658
            66  O1a O    28.2242  -12.6368
            67  O1a O    28.2345  -15.4037
            68  C1y C    36.7650  -20.0263
            69  C1y C    37.9777  -19.3220
            70  C1y C    35.5851  -19.3220
            71  O7a O    36.7592  -21.3177
            72  C1y C    37.9777  -17.9449
            73  O7a O    39.1704  -20.0768
            74  C1y C    35.5851  -17.9449
            75  O7x O    33.3593  -20.4571
            76  C7a C    35.6935  -22.0710
            77  O2x O    36.7650  -17.2594
            78  O7a O    39.1763  -17.2594
            79  C7a C    39.1704  -21.4667
            80  C1x C    34.4030  -17.2594
            81  C7x C    33.3593  -21.9855
            82  C8y C    35.7203  -23.3827
            83  O6a O    34.6051  -21.4066
            84  C7a C    40.3770  -16.5684
            85  C8y C    40.3642  -22.1581
            86  O6a O    37.9834  -22.1581
            87  O7x O    33.3393  -18.1455
            88  C8y C    32.1583  -22.6698
            89  O6a O    34.5116  -22.7002
            90  C8x C    34.5336  -24.0901
            91  C8x C    36.9318  -24.0435
            92  C8y C    41.5640  -17.2653
            93  O6a O    40.3829  -15.1911
            94  C8x C    40.3642  -23.5526
            95  C8x C    41.5583  -21.4667
            96  C7x C    32.1385  -17.4472
            97  C8x C    32.1583  -24.0712
            98  C8y C    30.9728  -21.9855
            99  C8y C    34.4753  -25.4790
            100 C8y C    36.9610  -25.4381
            101 C8x C    41.5640  -18.6598
            102 C8x C    42.7826  -16.5741
            103 C8y C    41.5583  -24.2555
            104 C8y C    42.7769  -22.1581
            105 C8y C    30.9517  -18.1455
            106 O6a O    32.1385  -16.0643
            107 C8y C    30.9728  -24.7817
            108 C8y C    29.7543  -22.6698
            109 C8y C    35.7752  -26.1598
            110 O1a O    33.3569  -26.1948
            111 O1a O    38.1664  -26.1062
            112 C8y C    42.7826  -19.3629
            113 C8y C    43.9693  -17.2653
            114 C8y C    42.7769  -23.5526
            115 O1a O    41.5583  -25.6326
            116 O1a O    43.9635  -21.5310
            117 C8y C    30.9517  -19.5412
            118 C8x C    29.7577  -17.4472
            119 C8y C    29.7543  -24.0712
            120 O1a O    30.9085  -26.1642
            121 O1a O    28.4975  -22.2655
            122 O1a O    35.7448  -27.7608
            123 C8y C    43.9459  -18.6120
            124 O1a O    42.7826  -20.7469
            125 O1a O    45.1634  -16.5741
            126 O1a O    43.9693  -24.2381
            127 C8y C    29.7577  -20.2432
            128 C8y C    28.5535  -18.1455
            129 O1a O    28.5675  -24.7641
            130 O1a O    45.1691  -19.3396
            131 C8y C    28.5535  -19.5412
            132 O1a O    29.7577  -21.3400
            133 O1a O    27.3466  -20.2257
            134 O2a O    27.3256  -17.4333
BOND        147
            1    23  30 2
            2    24  31 1
            3    25  32 1
            4    25  33 2
            5    26  34 2
            6    27  35 1
            7    28  36 1
            8    28  37 1
            9    29  38 1
            10   30  39 1
            11   30  40 1
            12   31  41 1
            13   32  42 1
            14   32  43 2
            15   34  44 1
            16   34  45 1
            17   35  46 1
            18   36  47 1
            19   39  48 1
            20   42  49 2
            21   43  50 1
            22   44  51 1
            23   49  52 1
            24   49  53 1
            25   50  54 1
            26   52  55 1
            27    7  10 1
            28   29  36 2
            29   31  39 2
            30   35  44 2
            31   50  52 2
            32   42  27 1
            33    5  56 1 #Up
            34   56  57 1
            35   57  58 1
            36   57  59 2
            37   58  60 2
            38   60  61 1
            39   61  62 2
            40   62  63 1
            41   63  64 2
            42   64  58 1
            43   63  65 1
            44   62  66 1
            45   61  67 1
            46    1   2 1
            47    1   3 1
            48    1   4 1 #Up
            49    2   5 1
            50    2   6 1 #Down
            51    3   7 1
            52    3   8 1 #Down
            53    4   9 1
            54    5  10 1
            55    6  11 1
            56    7  12 1 #Up
            57    8  13 1
            58    9  14 1
            59    9  15 2
            60   11  16 1
            61   11  17 2
            62   12  18 1
            63   13  19 1
            64   13  20 2
            65   14  21 1
            66   14  22 2
            67   16  23 1
            68   16  24 2
            69   18  25 1
            70   19  26 1
            71   19  27 2
            72   21  28 2
            73   74  77 1
            74  100 109 2
            75  104 114 2
            76  108 119 2
            77  113 123 1
            78  128 131 2
            79  117  98 1
            80   68  69 1
            81   68  70 1
            82   68  71 1 #Up
            83   69  72 1
            84   69  73 1 #Down
            85   70  74 1
            86   70  75 1 #Down
            87   71  76 1
            88   72  77 1
            89   72  78 1 #Up
            90   73  79 1
            91   74  80 1 #Up
            92   75  81 1
            93   76  82 1
            94   76  83 2
            95   78  84 1
            96   79  85 1
            97   79  86 2
            98   80  87 1
            99   81  88 1
            100  81  89 2
            101  82  90 1
            102  82  91 2
            103  84  92 1
            104  84  93 2
            105  85  94 1
            106  85  95 2
            107  87  96 1
            108  88  97 1
            109  88  98 2
            110  90  99 2
            111  91 100 1
            112  92 101 2
            113  92 102 1
            114  94 103 2
            115  95 104 1
            116  96 105 1
            117  96 106 2
            118  97 107 2
            119  98 108 1
            120  99 109 1
            121  99 110 1
            122 100 111 1
            123 101 112 1
            124 102 113 2
            125 103 114 1
            126 103 115 1
            127 104 116 1
            128 105 117 1
            129 105 118 2
            130 107 119 1
            131 107 120 1
            132 108 121 1
            133 109 122 1
            134 112 123 2
            135 112 124 1
            136 113 125 1
            137 114 126 1
            138 117 127 2
            139 118 128 1
            140 119 129 1
            141 123 130 1
            142 127 131 1
            143 127 132 1
            144 131 133 1
            145  22  29 1
            146 128 134 1
            147  60 134 1

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