KEGG   COMPOUND: C17409Help
Entry
C17409                      Compound                               

Name
Chinese gallotannin
Formula
C76H52O46
Exact mass
1700.173
Mol weight
1701.1985
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 5424-20-4
PubChem: 96023759
ChEBI: 81066
ChEMBL: CHEMBL506247
NIKKAJI: J218.007C
LinkDB All DBs
KCF data Show

ATOM        122
            1   C1y C    21.9253  -19.5161
            2   C1y C    21.9253  -20.9238
            3   C1y C    23.1219  -21.6277
            4   C1y C    24.3888  -20.9238
            5   C1y C    24.3888  -19.5161
            6   O2x O    23.1219  -18.8123
            7   O7a O    25.5853  -18.8123
            8   C1b C    20.7288  -18.8123
            9   O7a O    23.1219  -23.0354
            10  O7a O    20.7288  -21.6277
            11  O7a O    25.5853  -21.6277
            12  O7a O    20.7288  -17.4046
            13  C7a C    20.7288  -23.0354
            14  C7a C    26.8523  -20.9238
            15  C7a C    25.5853  -17.4046
            16  C8y C    28.0488  -21.6277
            17  O6a O    26.8523  -19.5161
            18  C7a C    24.3888  -23.7392
            19  C8y C    24.3888  -25.0061
            20  O6a O    25.5853  -23.0354
            21  C8x C    23.1923  -25.7100
            22  C8y C    23.1923  -27.1177
            23  C8y C    24.3888  -27.8215
            24  C8y C    25.5853  -27.1177
            25  C8x C    25.5853  -25.7100
            26  O1a O    21.9957  -27.8215
            27  O1a O    24.3888  -29.0180
            28  O7a O    26.7819  -27.8215
            29  C7a C    26.7819  -29.3700
            30  C8y C    28.0488  -29.9330
            31  O6a O    25.5853  -30.0738
            32  C8x C    28.0488  -31.3407
            33  C8y C    29.2453  -32.1853
            34  C8y C    30.4419  -31.4815
            35  C8y C    30.4419  -30.0738
            36  C8x C    29.2453  -29.2292
            37  O1a O    31.6384  -29.3700
            38  O1a O    31.6384  -32.1853
            39  O1a O    29.2453  -33.5930
            40  C8x C    28.0488  -23.0354
            41  C8y C    29.2453  -23.7392
            42  C8y C    30.5123  -23.0354
            43  C8y C    30.5123  -21.6277
            44  C8x C    29.2453  -20.9238
            45  O1a O    29.2453  -25.1469
            46  O1a O    31.5680  -23.7392
            47  O7a O    31.7088  -20.9238
            48  C7a C    32.9757  -21.6277
            49  C8y C    34.1723  -20.9238
            50  O6a O    32.9757  -22.7538
            51  C8x C    35.3688  -21.6277
            52  C8y C    36.6357  -20.9238
            53  C8y C    36.6357  -19.5161
            54  C8y C    35.3688  -18.8123
            55  C8x C    34.1723  -19.5161
            56  O1a O    35.3688  -17.4046
            57  O1a O    37.8323  -18.8123
            58  O1a O    37.8323  -21.6277
            59  C8y C    26.8523  -16.7007
            60  O6a O    24.3888  -16.7007
            61  C8x C    28.0488  -17.4046
            62  C8y C    29.3157  -16.7007
            63  C8y C    29.3157  -15.2931
            64  C8y C    28.0488  -14.5892
            65  C8x C    26.8523  -15.2931
            66  O7a O    28.0488  -13.1815
            67  O1a O    30.5123  -14.5892
            68  O1a O    30.5123  -17.4046
            69  C7a C    29.2453  -12.4777
            70  O6a O    30.4419  -13.1815
            71  C8y C    29.2453  -11.0700
            72  C8x C    30.4419  -10.3661
            73  C8y C    30.4419   -8.9584
            74  C8y C    29.2453   -8.2546
            75  C8y C    28.0488   -8.9584
            76  C8x C    28.0488  -10.3661
            77  O1a O    26.8523   -8.2546
            78  O1a O    29.2453   -6.8469
            79  O1a O    31.6384   -8.2546
            80  C7a C    19.4619  -16.7007
            81  C8y C    18.2654  -17.4046
            82  O6a O    19.4619  -15.2931
            83  C8x C    17.0688  -16.7007
            84  C8y C    15.8019  -17.4046
            85  C8y C    15.8019  -18.8123
            86  C8y C    17.0688  -19.5161
            87  C8x C    18.2654  -18.8123
            88  O1a O    17.0688  -20.9238
            89  O1a O    14.6054  -19.5161
            90  O7a O    14.6054  -16.7007
            91  C7a C    14.6054  -15.2931
            92  C8y C    13.3384  -14.5892
            93  O6a O    15.8019  -14.5892
            94  C8x C    13.3384  -13.1815
            95  C8y C    12.1419  -12.4777
            96  C8y C    10.9454  -13.1815
            97  C8y C    10.9454  -14.5892
            98  C8x C    12.1419  -15.2931
            99  O1a O     9.7488  -12.4777
            100 O1a O    12.1419  -11.0700
            101 O1a O     9.7488  -15.2931
            102 C8y C    19.4619  -23.7392
            103 O6a O    21.9253  -23.7392
            104 C8x C    18.2654  -23.0354
            105 C8y C    16.9984  -23.7392
            106 C8y C    16.9984  -25.1469
            107 C8y C    18.2654  -25.8507
            108 C8x C    19.4619  -25.1469
            109 O1a O    15.8019  -23.0354
            110 O1a O    15.8019  -25.8507
            111 O7a O    18.2654  -27.2584
            112 C7a C    17.0688  -27.9623
            113 O6a O    15.8723  -27.2584
            114 C8y C    17.0688  -29.3700
            115 C8x C    15.8723  -30.0738
            116 C8y C    15.8723  -31.4815
            117 C8y C    17.0688  -32.1853
            118 C8y C    18.2654  -31.4815
            119 C8x C    18.2654  -30.0738
            120 O1a O    14.6757  -32.1853
            121 O1a O    17.0688  -33.5930
            122 O1a O    19.4619  -32.1853
BOND        132
            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     5   7 1 #Up
            8     1   8 1 #Up
            9     3   9 1 #Up
            10    2  10 1 #Down
            11    4  11 1 #Down
            12    8  12 1
            13   10  13 1
            14   11  14 1
            15    7  15 1
            16   14  16 1
            17   14  17 2
            18    9  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   19  25 2
            27   22  26 1
            28   23  27 1
            29   24  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   30  36 1
            39   35  37 1
            40   34  38 1
            41   33  39 1
            42   16  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   16  44 2
            48   41  45 1
            49   42  46 1
            50   43  47 1
            51   47  48 1
            52   48  49 1
            53   48  50 2
            54   49  51 2
            55   51  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   49  55 1
            60   54  56 1
            61   53  57 1
            62   52  58 1
            63   15  59 1
            64   15  60 2
            65   59  61 2
            66   61  62 1
            67   62  63 2
            68   63  64 1
            69   64  65 2
            70   59  65 1
            71   64  66 1
            72   63  67 1
            73   62  68 1
            74   66  69 1
            75   69  70 2
            76   69  71 1
            77   71  72 2
            78   72  73 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   71  76 1
            83   75  77 1
            84   74  78 1
            85   73  79 1
            86   12  80 1
            87   80  81 1
            88   80  82 2
            89   81  83 2
            90   83  84 1
            91   84  85 2
            92   85  86 1
            93   86  87 2
            94   81  87 1
            95   86  88 1
            96   85  89 1
            97   84  90 1
            98   90  91 1
            99   91  92 1
            100  91  93 2
            101  92  94 2
            102  94  95 1
            103  95  96 2
            104  96  97 1
            105  97  98 2
            106  92  98 1
            107  96  99 1
            108  95 100 1
            109  97 101 1
            110  13 102 1
            111  13 103 2
            112 102 104 1
            113 104 105 2
            114 105 106 1
            115 106 107 2
            116 107 108 1
            117 102 108 2
            118 105 109 1
            119 106 110 1
            120 107 111 1
            121 111 112 1
            122 112 113 2
            123 112 114 1
            124 114 115 2
            125 115 116 1
            126 116 117 2
            127 117 118 1
            128 118 119 2
            129 114 119 1
            130 116 120 1
            131 117 121 1
            132 118 122 1

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