KEGG   COMPOUND: C17458
Entry
C17458                      Compound                               
Name
Gallotannin;
1,3,6-Tri-o-galloyl-beta-D-glucose
Formula
C27H24O18
Exact mass
636.0963
Mol weight
636.4687
Structure
Other DBs
CAS: 18483-17-5
PubChem: 96023806
ChEBI: 24182
KCF data

ATOM        45
            1   C1y C    34.8600  -22.4000
            2   C1y C    34.8600  -23.8000
            3   C1y C    36.0500  -24.5000
            4   C1y C    37.3100  -23.8000
            5   C1y C    37.3100  -22.4000
            6   O2x O    36.0500  -21.7000
            7   O7a O    38.5700  -21.7000
            8   C1b C    33.6700  -21.7000
            9   O7a O    36.0500  -25.9000
            10  O1a O    33.6700  -24.5000
            11  O1a O    38.5700  -24.5000
            12  O7a O    33.6700  -20.3000
            13  C7a C    38.5700  -20.3000
            14  C7a C    37.3100  -26.6000
            15  C8y C    37.3100  -27.8600
            16  O6a O    38.5700  -25.9000
            17  C8x C    36.1200  -28.5600
            18  C8y C    36.1200  -29.9600
            19  C8y C    37.3100  -30.6600
            20  C8y C    38.5700  -29.9600
            21  C8x C    38.5700  -28.5600
            22  O1a O    34.9300  -30.6600
            23  O1a O    37.3100  -31.9200
            24  O1a O    39.7600  -30.6600
            25  C8y C    39.8300  -19.6000
            26  O6a O    37.3100  -19.6000
            27  C8x C    41.0200  -20.3000
            28  C8y C    42.2800  -19.6000
            29  C8y C    42.2800  -18.1300
            30  C8y C    41.0200  -17.4300
            31  C8x C    39.8300  -18.1300
            32  O1a O    41.0200  -16.0300
            33  O1a O    43.4700  -17.4300
            34  O1a O    43.4700  -20.3000
            35  C7a C    32.4100  -19.6000
            36  C8y C    31.2200  -20.3000
            37  O6a O    32.4100  -18.1300
            38  C8x C    30.0300  -19.6000
            39  C8y C    28.7700  -20.3000
            40  C8y C    28.7700  -21.7000
            41  C8y C    30.0300  -22.4000
            42  C8x C    31.2200  -21.7000
            43  O1a O    30.0300  -23.8000
            44  O1a O    27.5800  -22.4000
            45  O1a O    27.5800  -19.6000
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     1   8 1 #Up
            9     3   9 1 #Up
            10    2  10 1 #Down
            11    4  11 1 #Down
            12    8  12 1
            13    7  13 1
            14    9  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   15  21 2
            23   18  22 1
            24   19  23 1
            25   20  24 1
            26   13  25 1
            27   13  26 2
            28   25  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
            34   30  32 1
            35   29  33 1
            36   28  34 1
            37   12  35 1
            38   35  36 1
            39   35  37 2
            40   36  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   36  42 1
            46   41  43 1
            47   40  44 1
            48   39  45 1

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