KEGG   COMPOUND: C17632
Entry
C17632                      Compound                               

Name
Cinnamtannin D1
Formula
C45H36O18
Exact mass
864.1902
Mol weight
864.7565
Structure
Other DBs
PubChem: 96023976
ChEBI: 69305
ChEMBL: CHEMBL1213876
KNApSAcK: C00009289
KCF data

ATOM        63
            1   C8x C    26.8100  -23.7300
            2   C8y C    25.6200  -24.4300
            3   C8x C    25.6200  -25.7600
            4   C8y C    26.8100  -26.4600
            5   C8y C    27.9300  -25.7600
            6   C8y C    27.9300  -24.4300
            7   C1y C    29.1200  -26.4600
            8   C1y C    30.3100  -25.7600
            9   C1z C    30.3100  -24.4300
            10  O2x O    29.1200  -23.7300
            11  C8y C    31.5000  -23.7300
            12  O1a O    31.5000  -26.4600
            13  C8x C    32.6200  -24.4300
            14  C8y C    33.8800  -23.7300
            15  O1a O    26.8100  -27.7900
            16  O1a O    35.0000  -24.4300
            17  C8y C    33.8800  -22.4000
            18  C8x C    32.6200  -21.7000
            19  C8x C    31.5000  -22.4000
            20  O1a O    35.0000  -21.7000
            21  O1a O    24.3600  -23.8000
            22  C8y C    32.0600  -28.1400
            23  C8y C    32.0600  -29.5400
            24  C8y C    33.2500  -30.2400
            25  C8y C    34.5100  -29.5400
            26  C8x C    34.5100  -28.1400
            27  C8y C    33.2500  -27.4400
            28  O2x O    30.8700  -30.2400
            29  C1y C    30.8700  -31.6400
            30  C1y C    32.0600  -32.3400
            31  C1y C    33.2500  -31.6400
            32  O1a O    32.0600  -33.7400
            33  C8y C    29.6800  -32.3400
            34  C8x C    28.4900  -31.6400
            35  C8x C    27.2300  -32.3400
            36  C8y C    27.2300  -33.7400
            37  C8y C    28.4200  -34.4400
            38  C8x C    29.6800  -33.7400
            39  O1a O    26.0400  -34.4400
            40  O1a O    28.4200  -35.8400
            41  O2x O    33.2500  -26.0400
            42  C8y C    34.9300  -32.8300
            43  C8y C    34.9300  -34.2300
            44  C8x C    36.1900  -34.9300
            45  C8y C    37.3800  -34.2300
            46  C8y C    37.3800  -32.8300
            47  C8y C    36.1900  -32.1300
            48  C1x C    38.5700  -32.1300
            49  C1y C    38.5700  -30.7300
            50  C1y C    37.3800  -30.0300
            51  O2x O    36.1900  -30.7300
            52  O1a O    33.7400  -34.9300
            53  O1a O    38.5700  -34.9300
            54  C8y C    37.3800  -28.6300
            55  O1a O    39.7600  -30.0300
            56  C8x C    38.5700  -27.9300
            57  C8y C    38.5700  -26.5300
            58  C8y C    37.3800  -25.8300
            59  C8x C    36.1900  -26.5300
            60  C8x C    36.1900  -27.9300
            61  O1a O    37.3800  -24.4300
            62  O1a O    39.7600  -25.8300
            63  O1a O    35.3500  -30.1700
BOND        72
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12    9  11 1 #Down
            13    8  12 1 #Down
            14   11  13 2
            15   13  14 1
            16   14  17 2
            17   17  18 1
            18   18  19 2
            19   11  19 1
            20    4  15 1
            21   17  20 1
            22   14  16 1
            23    2  21 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 2
            30   23  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   24  31 1
            35   30  32 1 #Up
            36   29  33 1 #Up
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   33  38 1
            43   36  39 1
            44   37  40 1
            45    7  22 1 #Up
            46   27  41 1
            47    9  41 1 #Up
            48   31  42 1 #Down
            49   42  43 2
            50   43  44 1
            51   44  45 2
            52   45  46 1
            53   46  47 2
            54   42  47 1
            55   46  48 1
            56   48  49 1
            57   49  50 1
            58   50  51 1
            59   47  51 1
            60   43  52 1
            61   45  53 1
            62   50  54 1 #Down
            63   49  55 1 #Up
            64   54  56 2
            65   56  57 1
            66   57  58 2
            67   58  59 1
            68   59  60 2
            69   54  60 1
            70   58  61 1
            71   57  62 1
            72   25  63 1

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