KEGG   COMPOUND: C17626
Entry
C17626                      Compound                               
Name
Cinnamtannin A3
Formula
C75H62O30
Exact mass
1442.3326
Mol weight
1443.2768
Structure
Other DBs
PubChem: 96023970
ChEBI: 81228
KNApSAcK: C00009109
LinkDB
KCF data

ATOM        105
            1   C1y C    26.6783  -21.2800
            2   C8y C    25.4875  -20.5095
            3   C1y C    27.9391  -20.5795
            4   C8y C    25.4875  -19.1086
            5   C8y C    24.2967  -21.2099
            6   C1y C    27.9391  -19.1787
            7   O1a O    29.1298  -21.2800
            8   O2x O    26.7483  -18.4782
            9   C8x C    24.2967  -18.4081
            10  C8x C    23.1060  -20.5095
            11  C8y C    23.1060  -19.1086
            12  O1a O    21.8452  -18.4081
            13  C8y C    29.1298  -18.4782
            14  C8x C    30.3206  -19.1787
            15  C8x C    29.1298  -17.0773
            16  C8y C    31.5814  -18.4782
            17  C8x C    30.3906  -16.3768
            18  C8y C    31.5814  -17.0773
            19  O1a O    32.7722  -19.1787
            20  O1a O    32.8422  -16.3768
            21  C8y C    26.6783  -23.1004
            22  C8y C    27.9391  -23.7308
            23  C8y C    25.4875  -23.7308
            24  C8y C    27.9391  -25.2018
            25  O2x O    29.1298  -23.1004
            26  C8x C    25.4875  -25.2018
            27  C1y C    29.1298  -25.9023
            28  C8y C    26.6783  -25.9023
            29  C1y C    30.3206  -23.8010
            30  C1y C    30.3206  -25.2018
            31  O1a O    31.5114  -25.9023
            32  C8y C    31.5814  -23.1004
            33  C8x C    32.7722  -23.8010
            34  C8x C    31.5814  -21.6996
            35  C8y C    33.9629  -23.1004
            36  C8x C    32.7722  -20.9991
            37  C8y C    33.9629  -21.6996
            38  O1a O    35.2237  -23.8010
            39  O1a O    35.2237  -20.9991
            40  O1a O    24.2967  -23.1003
            41  O1a O    24.2947  -22.1901
            42  C8y C    29.1298  -27.7227
            43  C8y C    27.9391  -28.4233
            44  C8x C    27.9391  -29.8241
            45  C8y C    29.1298  -30.5246
            46  C8y C    30.3206  -29.8241
            47  C8y C    30.3206  -28.4233
            48  C1y C    31.5114  -30.5246
            49  C1y C    32.7722  -29.8241
            50  C1y C    32.7722  -28.4233
            51  O2x O    31.5114  -27.7227
            52  C8y C    33.9629  -27.7227
            53  O1a O    33.9629  -30.5246
            54  C8x C    35.1537  -28.4233
            55  C8y C    36.4145  -27.7227
            56  C8y C    36.4145  -26.3219
            57  C8x C    35.1537  -25.6214
            58  C8x C    33.9629  -26.3219
            59  O1a O    26.6764  -26.8823
            60  O1a O    26.6783  -27.7927
            61  O1a O    37.6053  -25.6214
            62  O1a O    37.6053  -28.4233
            63  C8y C    31.5114  -32.3450
            64  O1a O    29.1279  -31.5747
            65  C8y C    30.3206  -33.0456
            66  C8x C    30.3206  -34.4464
            67  C8y C    31.5114  -35.1469
            68  C8y C    32.7021  -34.4464
            69  C8y C    32.7021  -33.0456
            70  C1y C    33.8929  -35.1469
            71  C1y C    35.1537  -34.4464
            72  C1y C    35.1537  -33.0456
            73  O2x O    33.8929  -32.3450
            74  C8y C    36.3445  -32.3450
            75  O1a O    36.3445  -35.1469
            76  C8x C    37.5352  -33.0456
            77  C8y C    38.7960  -32.3450
            78  O1a O    39.9868  -33.0456
            79  C8y C    38.7960  -30.9442
            80  C8x C    37.5352  -30.2437
            81  C8x C    36.3445  -30.9442
            82  O1a O    39.9868  -30.2437
            83  O1a O    29.1298  -32.4850
            84  O1a O    31.5095  -36.1970
            85  C8y C    33.8929  -37.0373
            86  C8y C    32.7021  -37.7377
            87  C8x C    32.7021  -39.1387
            88  C8y C    33.8929  -39.8391
            89  C8y C    35.0837  -39.1387
            90  C8y C    35.0837  -37.7377
            91  C1x C    36.2744  -39.8391
            92  C1y C    37.5352  -39.1387
            93  C1y C    37.5352  -37.7377
            94  O2x O    36.2744  -37.0373
            95  C8y C    38.7260  -37.0373
            96  O1a O    38.7260  -39.8391
            97  C8x C    39.9168  -37.7377
            98  C8y C    41.1776  -37.0373
            99  O1a O    33.8929  -41.2400
            100 O1a O    42.3683  -37.7377
            101 C8y C    41.1776  -35.6364
            102 C8x C    39.9168  -34.9360
            103 C8x C    38.7260  -35.6364
            104 O1a O    42.3683  -34.9360
            105 O1a O    31.5114  -37.1073
BOND        119
            1    18  20 1
            2    17  18 1
            3     4   9 1
            4     1  21 1 #Up
            5     5  10 2
            6     9  11 2
            7    11  12 1
            8     6   8 1
            9    10  11 1
            10    6  13 1 #Down
            11    1   2 1
            12    1   3 1
            13    2   4 2
            14    2   5 1
            15   21  22 1
            16   21  23 2
            17   22  24 2
            18   22  25 1
            19   23  26 1
            20   24  27 1
            21   24  28 1
            22   25  29 1
            23   27  30 1
            24   30  31 1 #Down
            25   26  28 2
            26   29  30 1
            27    3   6 1
            28   29  32 1 #Down
            29    3   7 1 #Down
            30    4   8 1
            31   13  14 2
            32   13  15 1
            33   14  16 1
            34   15  17 2
            35   16  18 2
            36   32  33 2
            37   32  34 1
            38   33  35 1
            39   34  36 2
            40   35  37 2
            41   35  38 1
            42   37  39 1
            43   36  37 1
            44   23  40 1
            45   16  19 1
            46    5  41 1
            47   27  42 1 #Up
            48   42  43 2
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   46  47 2
            53   42  47 1
            54   46  48 1
            55   48  49 1
            56   49  50 1
            57   50  51 1
            58   47  51 1
            59   50  52 1 #Down
            60   49  53 1 #Down
            61   52  54 2
            62   54  55 1
            63   55  56 2
            64   56  57 1
            65   57  58 2
            66   52  58 1
            67   28  59 1
            68   43  60 1
            69   56  61 1
            70   55  62 1
            71   48  63 1 #Up
            72   45  64 1
            73   63  65 2
            74   65  66 1
            75   66  67 2
            76   67  68 1
            77   68  69 2
            78   63  69 1
            79   68  70 1
            80   70  71 1
            81   71  72 1
            82   72  73 1
            83   69  73 1
            84   72  74 1 #Down
            85   71  75 1 #Down
            86   74  76 2
            87   76  77 1
            88   77  79 2
            89   79  80 1
            90   80  81 2
            91   74  81 1
            92   79  82 1
            93   77  78 1
            94   65  83 1
            95   67  84 1
            96   70  85 1 #Up
            97   85  86 2
            98   86  87 1
            99   87  88 2
            100  88  89 1
            101  89  90 2
            102  85  90 1
            103  89  91 1
            104  91  92 1
            105  92  93 1
            106  93  94 1
            107  90  94 1
            108  93  95 1 #Down
            109  92  96 1 #Down
            110  95  97 2
            111  97  98 1
            112  98 101 2
            113 101 102 1
            114 102 103 2
            115  95 103 1
            116  88  99 1
            117 101 104 1
            118  98 100 1
            119  86 105 1

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