KEGG   COMPOUND: C10214Help
Entry
C10214                      Compound                               

Name
Chebulagic acid
Formula
C41H30O27
Exact mass
954.0974
Mol weight
954.6607
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C10214  Chebulagic acid
BRITE hierarchy
Other DBs
CAS: 23094-71-5
PubChem: 12400
ChEBI: 3583
ChEMBL: CHEMBL525240
KNApSAcK: C00002911
3DMET: B03641
NIKKAJI: J1.079.402A
LinkDB All DBs
KCF data Show

ATOM        68
            1   O6a O    27.4887  -19.0559
            2   C7x C    26.1058  -19.0559
            3   C1y C    27.0312  -16.4738
            4   C1y C    28.1730  -15.8053
            5   C1y C    25.9013  -15.8053
            6   C1y C    28.1730  -14.4992
            7   O7x O    29.3156  -16.5243
            8   C1y C    25.9013  -14.4992
            9   O7x O    27.0262  -17.8402
            10  O2x O    27.0312  -13.8492
            11  O7a O    29.3215  -13.8492
            12  C7x C    29.3156  -17.8430
            13  C1x C    24.7759  -13.8492
            14  C7x C    24.0285  -18.9809
            15  C7a C    30.4583  -13.1936
            16  C8y C    30.4455  -18.4989
            17  O6a O    28.3187  -18.4289
            18  O7x O    23.7694  -14.6927
            19  C8y C    22.6524  -18.9964
            20  O6a O    24.3848  -20.0399
            21  C8y C    31.5884  -13.8551
            22  O6a O    30.4642  -11.8876
            23  C8x C    31.5827  -17.8430
            24  C7x C    22.6326  -14.0299
            25  C8x C    22.6524  -20.3336
            26  C8y C    21.5238  -18.3405
            27  C8x C    31.5884  -15.1786
            28  C8x C    32.7427  -13.1994
            29  C8y C    32.7369  -18.4989
            30  C8y C    21.5027  -14.6927
            31  O6a O    22.6326  -12.7181
            32  C8y C    21.5238  -20.9942
            33  C8y C    20.3692  -18.9964
            34  C8y C    32.7427  -15.8461
            35  C8y C    33.8726  -13.8551
            36  C8y C    32.7369  -19.8224
            37  O1a O    33.8669  -17.8373
            38  C8y C    21.5027  -16.0172
            39  C8x C    20.3726  -14.0299
            40  C8y C    20.3692  -20.3336
            41  O1a O    21.5295  -22.3058
            42  O1a O    19.0923  -18.9705
            43  C8y C    33.8493  -15.1308
            44  O1a O    32.7427  -17.1586
            45  O1a O    35.0098  -13.1994
            46  O1a O    33.8726  -20.4791
            47  C8y C    20.3726  -16.6907
            48  C8y C    19.2183  -14.6927
            49  O1a O    19.2323  -20.9766
            50  O1a O    35.0155  -15.8228
            51  C8y C    19.2183  -16.0172
            52  O1a O    20.3726  -17.9962
            53  O1a O    18.0813  -14.0242
            54  O1a O    18.0756  -16.6731
            55  C8y C    31.5827  -20.4965
            56  C8y C    30.4531  -19.8189
            57  C1y C    29.3058  -20.4656
            58  C1y C    29.3579  -21.7764
            59  C7x C    30.4173  -22.4472
            60  O7x O    31.5648  -21.8073
            61  O6a O    30.4687  -23.8122
            62  O7x O    24.7118  -16.4806
            63  O1a O    28.0933  -22.4428
            64  C1y C    26.1107  -20.4388
            65  C1b C    24.9999  -21.2300
            66  C6a C    25.0039  -22.5109
            67  O6a O    23.8995  -23.1514
            68  O6a O    26.1122  -23.1445
BOND        75
            1    12  17 2
            2    13  18 1
            3    14  19 1
            4    14  20 2
            5    15  21 1
            6    15  22 2
            7    16  56 1
            8    16  23 2
            9    18  24 1
            10   19  25 1
            11   19  26 2
            12   21  27 2
            13   21  28 1
            14   23  29 1
            15   24  30 1
            16   24  31 2
            17   25  32 2
            18   26  33 1
            19   27  34 1
            20   28  35 2
            21   55  36 1
            22   29  37 1
            23   30  38 1
            24   30  39 2
            25   32  40 1
            26   32  41 1
            27   33  42 1
            28   34  43 2
            29   34  44 1
            30   35  45 1
            31   36  46 1
            32   38  47 2
            33   39  48 1
            34   40  49 1
            35   43  50 1
            36   47  51 1
            37   47  52 1
            38   48  53 1
            39   51  54 1
            40    8  10 1
            41   29  36 2
            42   33  40 2
            43   35  43 1
            44   48  51 2
            45   38  26 1
            46    1   2 2
            47    3   4 1
            48    3   5 1
            49    4   6 1
            50    4   7 1 #Down
            51   55  56 2
            52   56  57 1
            53   57  58 1
            54   58  59 1
            55   59  60 1
            56   60  55 1
            57    5   8 1
            58   59  61 2
            59    6  10 1
            60    5  62 1 #Down
            61   62   2 1
            62    3   9 1 #Up
            63    6  11 1 #Up
            64   58  63 1 #Up
            65   57  64 1
            66    7  12 1
            67    2  64 1
            68    8  13 1 #Up
            69   64  65 1 #Down
            70    9  14 1
            71   65  66 1
            72   11  15 1
            73   66  67 1
            74   12  16 1
            75   66  68 2

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