KEGG   COMPOUND: C10220
Entry
C10220                      Compound                               
Name
3,5-Di-O-galloyl-4-O-digalloylquinic acid
Formula
C35H28O22
Exact mass
800.1072
Mol weight
800.5836
Structure
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C10220  3,5-Di-O-galloyl-4-O-digalloylquinic acid
Other DBs
CAS: 123134-19-0
PubChem: 12406
ChEBI: 1394
KNApSAcK: C00002916
3DMET: B03647
NIKKAJI: J2.771.888D
LinkDB
KCF data

ATOM        57
            1   O7a O    30.6862  -15.4648
            2   C7a C    32.1147  -16.2550
            3   C8y C    32.1091  -17.6539
            4   O6a O    33.3290  -15.5604
            5   C8x C    30.8980  -18.3382
            6   C8y C    30.8922  -19.7369
            7   C8y C    32.1008  -20.4415
            8   C8y C    33.3151  -19.7469
            9   C8x C    33.3208  -18.3480
            10  C7a C    24.7223  -14.8528
            11  C8y C    23.5110  -15.5531
            12  O6a O    24.7416  -13.4591
            13  C8x C    22.3009  -14.8396
            14  C8x C    23.5057  -16.9458
            15  C8y C    21.0890  -15.5387
            16  C8y C    22.2909  -17.6398
            17  C8y C    21.0812  -16.9410
            18  O1a O    19.8764  -14.8350
            19  O1a O    22.2860  -19.0470
            20  O1a O    19.8664  -17.6351
            21  O7a O    25.8497  -15.4473
            22  C1z C    28.2761  -12.6599
            23  C1x C    27.0618  -13.3544
            24  C1y C    27.0575  -14.7559
            25  C1y C    28.2641  -15.4565
            26  C1y C    29.4784  -14.7620
            27  C1x C    29.4862  -13.3668
            28  C6a C    28.2824  -11.2611
            29  O7a O    28.2593  -16.8554
            30  O1a O    27.0353  -12.0610
            31  O6a O    27.0742  -10.5560
            32  O6a O    29.4972  -10.5670
            33  C7a C    27.0457  -17.5510
            34  C8y C    27.0411  -18.9496
            35  C8x C    25.8323  -19.6421
            36  C8y C    25.8275  -21.0411
            37  C8y C    27.0367  -21.7445
            38  C8y C    28.2504  -21.0491
            39  C8x C    28.2551  -19.6503
            40  O6a O    25.8365  -16.8474
            41  O1a O    29.4597  -21.7525
            42  O1a O    27.0321  -23.1433
            43  O7a O    24.6138  -21.7364
            44  O1a O    29.6779  -20.4315
            45  O1a O    32.0952  -21.8403
            46  O1a O    34.5237  -20.4513
            47  C7a C    23.4047  -21.0329
            48  C8y C    22.1909  -21.7284
            49  O6a O    23.4092  -19.6342
            50  C8x C    20.9903  -21.0246
            51  C8y C    19.7763  -21.7199
            52  C8y C    19.8418  -23.1190
            53  C8y C    20.9810  -23.8224
            54  C8x C    22.1948  -23.1270
            55  O1a O    20.9762  -25.2212
            56  O1a O    18.5578  -23.8144
            57  O1a O    18.5673  -21.0167
BOND        61
            1    22  28 1 #Up
            2     9   3 1
            3    25  29 1 #Down
            4    24  21 1 #Down
            5     2   3 1
            6    22  30 1 #Down
            7    21  10 1
            8    28  31 1
            9    10  11 1
            10   28  32 2
            11   10  12 2
            12   29  33 1
            13   11  13 1
            14   33  34 1
            15   11  14 2
            16   13  15 2
            17   14  16 1
            18   15  17 1
            19   15  18 1
            20   34  35 2
            21   35  36 1
            22   36  37 2
            23   37  38 1
            24   38  39 2
            25   39  34 1
            26   16  19 1
            27   33  40 2
            28   17  20 1
            29   38  41 1
            30   16  17 2
            31   37  42 1
            32    1   2 1
            33   36  43 1
            34    2   4 2
            35    6  44 1
            36    7  45 1
            37    3   5 2
            38    8  46 1
            39    5   6 1
            40   43  47 1
            41    6   7 2
            42   47  48 1
            43    7   8 1
            44   47  49 2
            45   22  23 1
            46   23  24 1
            47   24  25 1
            48   25  26 1
            49   26  27 1
            50   48  50 2
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 2
            55   54  48 1
            56   27  22 1
            57   53  55 1
            58   26   1 1 #Up
            59   52  56 1
            60    8   9 2
            61   51  57 1

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