KEGG   COMPOUND: C17521
Entry
C17521                      Compound                               
Name
Mallotinic acid
Formula
C34H26O23
Exact mass
802.0865
Mol weight
802.5564
Structure
Other DBs
CAS: 66369-82-2
PubChem: 96023866
ChEBI: 81154
KNApSAcK: C00035172
NIKKAJI: J2.152.771H
LinkDB
KCF data

ATOM        57
            1   C8y C    17.8500  -29.0500
            2   C8y C    17.8500  -30.4500
            3   C8y C    19.0624  -31.1500
            4   C8x C    20.2749  -30.4500
            5   C8y C    20.2749  -29.0500
            6   C8y C    19.0624  -28.3500
            7   C8y C    17.8500  -18.0600
            8   C8y C    17.8500  -19.4600
            9   C8y C    19.0400  -20.1600
            10  C8y C    20.3000  -19.4600
            11  C8x C    20.3000  -18.0600
            12  C8y C    19.0400  -17.3600
            13  C8y C    19.1100  -22.6100
            14  C8y C    17.9200  -23.3100
            15  C8y C    17.9200  -24.7100
            16  C8y C    19.1100  -25.4100
            17  C8x C    20.3700  -24.7100
            18  C8y C    20.3700  -23.3100
            19  C7x C    21.7700  -18.5500
            20  O7x O    23.7300  -18.4100
            21  C7x C    22.3300  -24.0100
            22  O6a O    22.2723  -25.5023
            23  O6a O    21.2677  -17.3823
            24  C1y C    25.3400  -21.4900
            25  C1y C    25.3400  -22.8900
            26  C1y C    26.5524  -23.5900
            27  C1y C    27.7649  -22.8900
            28  O2x O    27.7649  -21.4900
            29  C1y C    26.5524  -20.7900
            30  C1x C    26.5524  -19.3902
            31  O7x O    24.1276  -23.5900
            32  O1a O    24.1276  -20.7900
            33  O1a O    26.5524  -24.9898
            34  O7a O    28.9960  -23.6010
            35  C7a C    30.2012  -22.9053
            36  C8y C    31.3835  -23.5881
            37  C8x C    31.3834  -24.9898
            38  C8y C    32.5957  -25.6899
            39  C8y C    33.8082  -24.9900
            40  C8y C    33.8084  -23.5884
            41  C8x C    32.5960  -22.8883
            42  O6a O    30.2016  -21.4904
            43  O1a O    35.0219  -25.6909
            44  O1a O    32.5956  -27.0898
            45  O1a O    35.0214  -22.8882
            46  O1a O    16.7047  -22.6149
            47  O1a O    16.7047  -25.4051
            48  O2a O    19.0928  -26.8099
            49  O1a O    16.6347  -17.3649
            50  O1a O    16.6347  -20.1551
            51  O1a O    19.0228  -15.9601
            52  O1a O    19.0624  -32.5498
            53  C6a C    21.5060  -28.3390
            54  O6a O    22.7112  -29.0347
            55  O6a O    21.5057  -26.9501
            56  O1a O    16.6376  -31.1500
            57  O1a O    16.6376  -28.3500
BOND        62
            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     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    9  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   10  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 2
            24   19  23 2
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  29 1
            31   29  30 1 #Up
            32   25  31 1 #Up
            33   24  32 1 #Down
            34   26  33 1 #Down
            35   21  31 1
            36   20  30 1
            37   27  34 1 #Up
            38   34  35 1
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
            46   35  42 2
            47   39  43 1
            48   38  44 1
            49   40  45 1
            50   14  46 1
            51   15  47 1
            52   16  48 1
            53    7  49 1
            54    8  50 1
            55   12  51 1
            56    6  48 1
            57    3  52 1
            58    5  53 1
            59   53  54 1
            60   53  55 2
            61    2  56 1
            62    1  57 1

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