KEGG   COMPOUND: C04576Help
Entry
C04576                      Compound                               

Name
Pentagalloylglucose;
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose;
Pentagalloyl-beta-D-glucose
Formula
C41H32O26
Exact mass
940.1182
Mol weight
940.6772
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01061  Biosynthesis of phenylpropanoids
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C04576  Pentagalloylglucose
BRITE hierarchy
Other DBs
CAS: 14937-32-7
PubChem: 7177
ChEBI: 18082
ChEMBL: CHEMBL382408
KNApSAcK: C00002933 C00037615
3DMET: B01761
NIKKAJI: J277.746K
LinkDB All DBs
KCF data Show

ATOM        67
            1   C1y C    27.0563  -16.4091
            2   C1y C    28.2611  -15.7116
            3   C1y C    25.8641  -15.7116
            4   O7a O    27.0500  -17.7915
            5   C1y C    28.2611  -14.3356
            6   O7a O    29.4595  -16.4028
            7   C1y C    25.8641  -14.3356
            8   O7a O    23.9937  -16.7706
            9   C7a C    26.0353  -18.5271
            10  O2x O    27.0563  -13.6508
            11  O7a O    29.4659  -13.6508
            12  C7a C    29.4595  -17.7851
            13  C1b C    24.6847  -13.6508
            14  C7a C    23.9937  -18.3114
            15  C8y C    26.0737  -19.8395
            16  O6a O    25.0095  -17.6640
            17  C7a C    30.6579  -12.9597
            18  C8y C    30.6516  -18.4763
            19  O6a O    28.2674  -18.4763
            20  O7a O    23.6195  -14.5386
            21  C8y C    22.8015  -19.0026
            22  O6a O    25.1477  -19.0280
            23  C8x C    24.8816  -20.5561
            24  C8x C    27.2848  -20.5053
            25  C8y C    31.8500  -13.6572
            26  O6a O    30.6643  -11.5837
            27  C8x C    30.6516  -19.8713
            28  C8x C    31.8437  -17.7851
            29  C7a C    22.4275  -13.8474
            30  C8x C    22.8015  -20.3975
            31  C8x C    21.6031  -18.3114
            32  C8y C    24.8243  -21.9448
            33  C8y C    27.3166  -21.9003
            34  C8x C    31.8500  -15.0522
            35  C8x C    33.0611  -12.9660
            36  C8y C    31.8437  -20.5750
            37  C8y C    33.0548  -18.4763
            38  C8y C    21.2354  -14.5386
            39  O6a O    22.4275  -12.4651
            40  C8y C    21.6031  -21.1015
            41  C8y C    20.3921  -19.0026
            42  C8y C    26.1180  -22.6169
            43  O1a O    23.7086  -22.6549
            44  O1a O    28.5212  -22.5661
            45  C8y C    33.0611  -15.7561
            46  C8y C    34.2532  -13.6572
            47  C8y C    33.0548  -19.8713
            48  O1a O    31.8437  -21.9510
            49  O1a O    34.2470  -17.7788
            50  C8x C    21.2354  -15.9273
            51  C8x C    20.0432  -13.8474
            52  C8y C    20.3921  -20.3975
            53  O1a O    21.6094  -22.4837
            54  O1a O    19.1999  -18.3114
            55  O1a O    26.0927  -24.2211
            56  C8y C    34.2278  -15.0079
            57  O1a O    33.0611  -17.1319
            58  O1a O    35.4453  -12.9660
            59  O1a O    34.2532  -20.5561
            60  C8y C    20.0432  -16.6375
            61  C8y C    18.8322  -14.5386
            62  O1a O    19.1999  -21.0823
            63  O1a O    35.4516  -15.7307
            64  C8y C    18.8322  -15.9273
            65  O1a O    20.0432  -18.0133
            66  O1a O    17.6400  -13.8411
            67  O1a O    17.6338  -16.6183
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   17  25 1
            25   17  26 2
            26   18  27 1
            27   18  28 2
            28   20  29 1
            29   21  30 1
            30   21  31 2
            31   23  32 2
            32   24  33 1
            33   25  34 2
            34   25  35 1
            35   27  36 2
            36   28  37 1
            37   29  38 1
            38   29  39 2
            39   30  40 2
            40   31  41 1
            41   32  42 1
            42   32  43 1
            43   33  44 1
            44   34  45 1
            45   35  46 2
            46   36  47 1
            47   36  48 1
            48   37  49 1
            49   38  50 1
            50   38  51 2
            51   40  52 1
            52   40  53 1
            53   41  54 1
            54   42  55 1
            55   45  56 2
            56   45  57 1
            57   46  58 1
            58   47  59 1
            59   50  60 2
            60   51  61 1
            61   52  62 1
            62   56  63 1
            63   60  64 1
            64   60  65 1
            65   61  66 1
            66   64  67 1
            67    7  10 1
            68   33  42 2
            69   37  47 2
            70   41  52 2
            71   46  56 1
            72   61  64 2

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