KEGG   COMPOUND: C10210
Entry
C10210                      Compound                               
Name
Agrimoniin
Formula
C82H54O52
Exact mass
1870.1581
Mol weight
1871.275
Structure
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C10210  Agrimoniin
Other DBs
CAS: 82203-01-8
PubChem: 12396
ChEBI: 581177
KNApSAcK: C00002907
3DMET: B03638
NIKKAJI: J442.147G
KCF data

ATOM        134
            1   C8y C    37.8932  -23.6014
            2   C8y C    36.7482  -24.2607
            3   C8x C    36.7500  -25.5854
            4   C8y C    37.9028  -26.2535
            5   C8y C    39.0469  -25.5822
            6   C8y C    39.0453  -24.2576
            7   O1a O    40.1945  -23.6604
            8   O1a O    40.1997  -26.2503
            9   O1a O    37.9047  -27.5782
            10  C7x C    35.5956  -23.5992
            11  C8y C    37.8653  -20.7826
            12  C8y C    26.9850  -21.3842
            13  C7x C    28.1723  -20.7077
            14  O7x O    29.6133  -21.4758
            15  O6a O    28.1723  -19.3476
            16  C8x C    25.8049  -20.7077
            17  C8y C    24.6318  -21.3842
            18  C8y C    24.6318  -22.7441
            19  C8y C    25.8049  -23.4277
            20  C8y C    26.9850  -22.7441
            21  O1a O    23.4517  -20.7077
            22  O1a O    23.4517  -23.4277
            23  O1a O    25.8049  -24.7878
            24  C7x C    30.6495  -23.5123
            25  O7x O    31.9705  -22.8287
            26  O6a O    29.4763  -22.8287
            27  C8y C    30.6495  -24.8724
            28  C1y C    30.7897  -19.4252
            29  C1y C    30.7904  -20.7851
            30  C1y C    31.9710  -21.4681
            31  C1y C    33.1436  -20.7909
            32  C1y C    33.1429  -19.4238
            33  O2x O    31.9695  -18.7480
            34  C8y C    29.4830  -25.5450
            35  C8y C    30.6563  -27.5886
            36  C8y C    31.8364  -26.9050
            37  C8x C    31.8364  -25.5450
            38  C8y C    29.4830  -26.9050
            39  O1a O    33.0166  -27.5886
            40  O1a O    30.6563  -28.9487
            41  O1a O    28.3029  -27.5886
            42  C1x C    34.3227  -18.7466
            43  O7x O    35.5032  -19.4226
            44  C7x C    36.6760  -18.7455
            45  C8y C    37.8636  -19.4213
            46  O6a O    36.6753  -17.3782
            47  C8y C    39.0322  -21.4608
            48  C8y C    40.2121  -20.7836
            49  C8y C    40.2112  -19.4235
            50  C8x C    39.0307  -18.7406
            51  O1a O    41.3910  -18.7394
            52  O1a O    41.3926  -21.4594
            53  O1a O    39.0329  -22.7507
            54  O6a O    34.4252  -24.2876
            55  O7x O    35.6556  -21.8474
            56  O7a O    30.7725  -17.7194
            57  C1y C    20.4221  -12.7077
            58  C1y C    21.5443  -12.0521
            59  C1y C    19.3187  -12.0521
            60  O7x O    20.4163  -13.9086
            61  C1y C    21.5443  -10.7723
            62  O7x O    22.6537  -12.7513
            63  C1y C    19.3187  -10.7723
            64  O7x O    17.2599  -13.1036
            65  C7x C    19.4833  -14.5993
            66  O2x O    20.4221  -10.1354
            67  C7x C    22.6537  -14.0438
            68  C1x C    18.2197  -10.1354
            69  C7x C    17.2599  -14.5278
            70  C8y C    19.4540  -15.8204
            71  O6a O    18.4220  -13.9835
            72  C8y C    23.7571  -14.6795
            73  O6a O    21.5500  -14.6795
            74  O7x O    17.2400  -10.9591
            75  C8y C    16.1495  -15.1705
            76  O6a O    18.3285  -15.1940
            77  C8x C    18.3505  -16.4864
            78  C8y C    20.5750  -16.4398
            79  C8y C    23.7571  -15.9765
            80  C8x C    24.8676  -14.0438
            81  C7x C    16.1297  -10.3164
            82  C8x C    16.1495  -16.4675
            83  C8y C    15.0402  -14.5278
            84  C8y C    18.3621  -17.7710
            85  C8y C    20.6042  -17.7300
            86  C8y C    24.8676  -16.6307
            87  C8y C    25.9957  -14.6795
            88  C8y C    15.0190  -10.9591
            89  O6a O    16.1297   -9.0309
            90  C8y C    15.0402  -17.1151
            91  C8y C    13.9123  -15.1705
            92  C8y C    19.4949  -18.4030
            93  O1a O    17.2576  -18.4309
            94  O1a O    21.7193  -18.3494
            95  C8y C    25.9957  -15.9765
            96  O1a O    24.8676  -17.9107
            97  O1a O    27.1061  -14.0380
            98  C8y C    15.0190  -12.2503
            99  C8x C    13.9156  -10.3164
            100 C8y C    13.9123  -16.4675
            101 O1a O    15.0459  -18.4074
            102 O1a O    12.7389  -15.1578
            103 O1a O    19.4714  -19.8786
            104 O1a O    27.1119  -16.6133
            105 C8y C    13.9156  -12.9108
            106 C8y C    12.7948  -10.9591
            107 O1a O    12.8089  -17.0975
            108 C8y C    12.7948  -12.2503
            109 O1a O    13.9156  -14.1900
            110 O1a O    11.6842  -10.3106
            111 O1a O    11.6784  -12.8932
            112 O7a O    22.6938  -10.0984
            113 C7a C    23.8554  -10.7636
            114 C8y C    25.0049  -10.0896
            115 O6a O    23.8606  -12.1024
            116 C8y C    26.1540  -10.7603
            117 C8y C    27.3104  -10.0865
            118 C8y C    27.3052   -8.7547
            119 C8y C    26.1436   -8.0895
            120 C8x C    25.0014   -8.7635
            121 O1a O    26.1386   -6.7578
            122 O1a O    28.4617   -8.0807
            123 O1a O    28.4720  -10.7515
            124 O2a O    27.3390  -13.0295
            125 C7a C    29.6288  -17.0412
            126 O6a O    28.4727  -17.7035
            127 C8y C    29.6369  -15.7093
            128 C8x C    30.7895  -15.0519
            129 C8y C    30.7978  -13.7200
            130 C8y C    29.6429  -13.0435
            131 C8y C    28.4940  -13.7058
            132 C8x C    28.4857  -15.0377
            133 O1a O    31.9609  -13.0578
            134 O1a O    29.5811  -11.7117
BOND        149
            1    24  26 2
            2     6   7 1
            3    24  27 1
            4    13  14 1
            5     5   8 1
            6    13  15 2
            7    29  14 1 #Up
            8     4   9 1
            9     2  10 1
            10    1   2 2
            11    2   3 1
            12   29  30 1
            13   30  31 1
            14   31  32 1
            15   32  42 1 #Down
            16   32  33 1
            17   42  43 1
            18   33  28 1
            19   43  44 1
            20   28  29 1
            21   44  45 1
            22   30  25 1 #Down
            23   44  46 2
            24    3   4 2
            25   12  16 1
            26   16  17 2
            27   17  18 1
            28   45  11 1
            29   11  47 2
            30   47  48 1
            31   48  49 2
            32   49  50 1
            33   50  45 2
            34   27  34 1
            35   49  51 1
            36   34  38 2
            37   48  52 1
            38   35  36 2
            39   47  53 1
            40   36  37 1
            41   10  54 2
            42   10  55 1
            43   37  27 2
            44   31  55 1 #Up
            45   28  56 1 #Up
            46   18  19 2
            47   35  38 1
            48   19  20 1
            49   36  39 1
            50   20  12 2
            51   35  40 1
            52    4   5 1
            53   38  41 1
            54   17  21 1
            55   18  22 1
            56    1  11 1
            57   19  23 1
            58    5   6 2
            59    6   1 1
            60   24  25 1
            61   12  13 1
            62   85  94 1
            63   86  95 1
            64   86  96 1
            65   87  97 1
            66   88  98 1
            67   88  99 2
            68   90 100 1
            69   90 101 1
            70   91 102 1
            71   92 103 1
            72   95 104 1
            73   98 105 2
            74   99 106 1
            75  100 107 1
            76  105 108 1
            77  105 109 1
            78  106 110 1
            79  108 111 1
            80   63  66 1
            81   85  92 2
            82   87  95 2
            83   91 100 2
            84  106 108 2
            85   98  83 1
            86   78  79 1
            87   61 112 1 #Down
            88  112 113 1
            89  113 114 1
            90  113 115 2
            91  114 116 2
            92  116 117 1
            93  117 118 2
            94  118 119 1
            95  119 120 2
            96  120 114 1
            97  119 121 1
            98  118 122 1
            99  117 123 1
            100 116 124 1
            101  57  58 1
            102  57  59 1
            103  57  60 1 #Up
            104  58  61 1
            105  58  62 1 #Down
            106  59  63 1
            107  59  64 1 #Down
            108  60  65 1
            109  61  66 1
            110  62  67 1
            111  63  68 1 #Up
            112  64  69 1
            113  65  70 1
            114  65  71 2
            115  67  72 1
            116  67  73 2
            117  68  74 1
            118  69  75 1
            119  69  76 2
            120  70  77 1
            121  70  78 2
            122  72  79 1
            123  72  80 2
            124  56 125 1
            125  74  81 1
            126 125 126 2
            127  75  82 1
            128 125 127 1
            129  75  83 2
            130  77  84 2
            131  78  85 1
            132  79  86 2
            133  80  87 1
            134 127 128 1
            135 128 129 2
            136 129 130 1
            137 130 131 2
            138 131 132 1
            139 132 127 2
            140  81  88 1
            141 129 133 1
            142  81  89 2
            143 130 134 1
            144 131 124 1
            145  82  90 2
            146  83  91 1
            147  84  92 1
            148  84  93 1
            149  20  34 1

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