KEGG   COMPOUND: C17625
Entry
C17625                      Compound                               

Name
Cinnamtannin A2
Formula
C60H50O24
Exact mass
1154.2692
Mol weight
1155.0246
Structure
Other DBs
PubChem: 96023969
ChEBI: 81227
ChEMBL: CHEMBL3409094
KNApSAcK: C00009107
NIKKAJI: J586.888B
KCF data

ATOM        84
            1   C1y C    27.8590  -23.4379
            2   C8y C    26.6748  -22.6715
            3   C1y C    29.1130  -22.7412
            4   C8y C    26.6748  -21.2783
            5   C8y C    25.4905  -23.3682
            6   C1y C    29.1130  -21.3479
            7   O1a O    30.2973  -23.4379
            8   O2x O    27.9287  -20.6513
            9   C8x C    25.4905  -20.5816
            10  C8x C    24.3062  -22.6715
            11  C8y C    24.3062  -21.2783
            12  O1a O    23.0522  -20.5816
            13  C8y C    30.2973  -20.6513
            14  C8x C    31.4816  -21.3479
            15  C8x C    30.2973  -19.2580
            16  C8y C    32.7355  -20.6513
            17  C8x C    31.5512  -18.5614
            18  C8y C    32.7355  -19.2580
            19  O1a O    33.9198  -21.3479
            20  O1a O    33.9895  -18.5614
            21  C8y C    27.8590  -25.3870
            22  C8y C    29.1130  -26.0140
            23  C8y C    26.6748  -26.0140
            24  C8y C    29.1130  -27.4769
            25  O2x O    30.2973  -25.3870
            26  C8x C    26.6748  -27.4769
            27  C1y C    30.2973  -28.1736
            28  C8y C    27.8590  -28.1736
            29  C1y C    31.4816  -26.0837
            30  C1y C    31.4816  -27.4769
            31  O1a O    32.6658  -28.1736
            32  C8y C    32.7355  -25.3870
            33  C8x C    33.9198  -26.0837
            34  C8x C    32.7355  -23.9938
            35  C8y C    35.1041  -25.3870
            36  C8x C    33.9198  -23.2971
            37  C8y C    35.1041  -23.9938
            38  O1a O    36.3580  -26.0837
            39  O1a O    36.3580  -23.2971
            40  O1a O    25.4907  -25.3870
            41  O1a O    25.4874  -24.4817
            42  C8y C    30.2973  -30.1227
            43  C8y C    29.1130  -30.8194
            44  C8x C    29.1130  -32.2127
            45  C8y C    30.2973  -32.9094
            46  C8y C    31.4816  -32.2127
            47  C8y C    31.4816  -30.8194
            48  C1y C    32.6658  -32.9094
            49  C1y C    33.9198  -32.2127
            50  C1y C    33.9198  -30.8194
            51  O2x O    32.6658  -30.1227
            52  C8y C    35.1041  -30.1227
            53  O1a O    35.1041  -32.9094
            54  C8x C    36.2883  -30.8194
            55  C8y C    37.5423  -30.1227
            56  C8y C    37.5423  -28.7295
            57  C8x C    36.2883  -28.0328
            58  C8x C    35.1041  -28.7295
            59  O1a O    27.8562  -29.2870
            60  O1a O    27.8592  -30.1924
            61  O1a O    38.7266  -28.0328
            62  O1a O    38.7266  -30.8194
            63  C8y C    32.6488  -34.7890
            64  C8y C    31.4467  -35.4634
            65  C8x C    31.4296  -36.8566
            66  C8y C    32.6276  -37.5679
            67  C8y C    33.8996  -36.8935
            68  C8y C    33.8466  -35.5003
            69  C1x C    35.0277  -37.6049
            70  C1y C    36.2427  -36.9231
            71  C1y C    36.2597  -35.5299
            72  O2x O    35.0618  -34.8185
            73  O1a O    30.2721  -34.0924
            74  O1a O    30.3030  -34.9515
            75  O1a O    32.6106  -38.9688
            76  C8y C    37.4851  -34.8419
            77  O1a O    37.4337  -37.6305
            78  C8x C    38.6813  -35.5519
            79  C8y C    39.8961  -34.8698
            80  C8y C    39.9135  -33.4766
            81  C8x C    38.7168  -32.7667
            82  C8x C    37.5019  -33.4487
            83  O1a O    41.1311  -32.7928
            84  O1a O    41.1001  -35.5845
BOND        95
            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   63  64 2
            73   64  65 1
            74   65  66 2
            75   66  67 1
            76   67  68 2
            77   63  68 1
            78   67  69 1
            79   69  70 1
            80   70  71 1
            81   71  72 1
            82   68  72 1
            83   45  73 1
            84   64  74 1
            85   66  75 1
            86   71  76 1 #Down
            87   70  77 1 #Down
            88   76  78 2
            89   78  79 1
            90   79  80 2
            91   80  81 1
            92   81  82 2
            93   76  82 1
            94   80  83 1
            95   79  84 1

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