KEGG   COMPOUND: C17631Help
Entry
C17631                      Compound                               

Name
Cinnamtannin B1
Formula
C45H36O18
Exact mass
864.1902
Mol weight
864.7565
Structure
Mol fileKCF fileDB search
Other DBs
PubChem: 96023975
ChEBI: 69304
ChEMBL: CHEMBL540956 CHEMBL81478
KNApSAcK: C00009291
NIKKAJI: J1.348.198I
LinkDB All DBs
KCF data Show

ATOM        63
            1   C8x C    26.8133  -23.7327
            2   C8y C    25.6232  -24.4327
            3   C8x C    25.6232  -25.7628
            4   C8y C    26.8133  -26.4629
            5   C8y C    27.9334  -25.7628
            6   C8y C    27.9334  -24.4327
            7   C1y C    29.1235  -26.4629
            8   C1y C    30.3136  -25.7628
            9   C1z C    30.3136  -24.4327
            10  O2x O    29.1235  -23.7327
            11  C8y C    31.5037  -23.7327
            12  O1a O    31.5037  -26.4629
            13  C8x C    32.6238  -24.4327
            14  C8y C    33.8839  -23.7327
            15  O1a O    26.8133  -27.7930
            16  O1a O    35.0040  -24.4327
            17  C8y C    33.8839  -22.4025
            18  C8x C    32.6238  -21.7025
            19  C8x C    31.5037  -22.4025
            20  O1a O    35.0040  -21.7025
            21  O1a O    24.3631  -23.8027
            22  C8y C    32.0600  -28.1400
            23  C8y C    32.0600  -29.5400
            24  C8y C    33.2724  -30.2400
            25  C8y C    34.4849  -29.5400
            26  C8x C    34.4849  -28.1400
            27  C8y C    33.2724  -27.4400
            28  O2x O    30.8476  -30.2400
            29  C1y C    30.8476  -31.6400
            30  C1y C    32.0600  -32.3400
            31  C1y C    33.2724  -31.6400
            32  O1a O    32.0600  -33.7400
            33  C8y C    29.6521  -32.3304
            34  C8x C    28.4647  -31.6449
            35  C8x C    27.2523  -32.3450
            36  C8y C    27.2524  -33.7450
            37  C8y C    28.4397  -34.4304
            38  C8x C    29.6521  -33.7304
            39  O1a O    26.0255  -34.4536
            40  O1a O    28.4399  -35.8399
            41  O2x O    33.2724  -26.0402
            42  C8y C    34.9579  -32.8204
            43  C8y C    34.9580  -34.2297
            44  C8x C    36.1704  -34.9297
            45  C8y C    37.3828  -34.2297
            46  C8y C    37.3828  -32.8203
            47  C8y C    36.1703  -32.1204
            48  C1x C    38.5952  -32.1202
            49  C1y C    38.5951  -30.7202
            50  C1y C    37.3826  -30.0203
            51  O2x O    36.1702  -30.7204
            52  O1a O    33.7246  -34.9421
            53  O1a O    38.5933  -34.9286
            54  C8y C    37.3824  -28.6300
            55  O1a O    39.7844  -30.0333
            56  C8x C    38.5930  -27.9309
            57  C8y C    38.5928  -26.5309
            58  C8y C    37.3803  -25.8311
            59  C8x C    36.1698  -26.5301
            60  C8x C    36.1699  -27.9301
            61  O1a O    37.3802  -24.4300
            62  O1a O    39.7884  -25.8403
            63  O1a O    35.3660  -30.1810
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 #Down
            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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