KEGG   COMPOUND: C10500
Entry
C10500                      Compound                               
Name
1,3,4,5-Tetracaffeoylquinic acid
Formula
C43H36O18
Exact mass
840.1902
Mol weight
840.7351
Structure
Other DBs
CAS: 158364-86-4
PubChem: 12683
ChEBI: 512
KNApSAcK: C00002782
3DMET: B03903
NIKKAJI: J1.086.155A
LinkDB
KCF data

ATOM        61
            1   C2b C    23.8132  -21.8998
            2   C7a C    25.0867  -21.2079
            3   O6a O    26.2201  -21.8998
            4   O7a O    25.0802  -19.6407
            5   O6a O    26.2741  -23.2272
            6   C7a C    27.4775  -22.5355
            7   C2b C    28.6809  -23.2272
            8   C2b C    29.8843  -22.5355
            9   C8y C    31.0947  -23.2272
            10  C8x C    31.0879  -24.6102
            11  C8x C    32.2913  -25.3091
            12  C8y C    33.4947  -24.6102
            13  C8y C    33.4947  -23.2194
            14  C8x C    32.2913  -22.5277
            15  O1a O    34.6981  -22.5277
            16  O1a O    34.6981  -25.3091
            17  C6a C    27.4784  -15.4463
            18  O6a O    28.6819  -14.7474
            19  O6a O    26.2750  -14.7474
            20  C1y C    27.4899  -19.6524
            21  C1y C    28.7019  -18.9583
            22  C1y C    26.2895  -18.9395
            23  O7a O    27.4841  -21.0410
            24  C1x C    28.7077  -17.5697
            25  O7a O    29.9023  -19.6641
            26  C1x C    26.2955  -17.5451
            27  C1z C    27.5016  -16.8696
            28  C7a C    31.1026  -18.9583
            29  O7a O    26.1084  -15.9046
            30  C2b C    32.2969  -19.6582
            31  O6a O    31.0967  -17.5697
            32  C7a C    24.9023  -15.2105
            33  C2b C    33.5032  -18.9583
            34  C2b C    23.7091  -15.9046
            35  O6a O    24.9023  -13.8161
            36  C8y C    34.7035  -19.6582
            37  C2b C    22.5029  -15.2105
            38  C8x C    35.9154  -18.9640
            39  C8x C    34.6978  -21.0469
            40  C8y C    21.3143  -15.9046
            41  C8y C    37.1087  -19.6698
            42  C8x C    35.8910  -21.7468
            43  C8x C    20.1010  -15.2105
            44  C8x C    21.3143  -17.2991
            45  C8y C    37.1029  -21.0586
            46  O1a O    38.3207  -18.9757
            47  C8y C    18.9020  -15.9046
            48  C8x C    20.1010  -17.9932
            49  O1a O    38.3033  -21.7585
            50  C8y C    18.9020  -17.2991
            51  O1a O    17.6957  -15.2047
            52  O1a O    17.6957  -17.9932
            53  C2b C    22.6098  -21.2079
            54  C8y C    21.4064  -21.8998
            55  C8x C    20.1961  -21.2075
            56  C8y C    18.9927  -21.8994
            57  C8y C    18.9927  -23.2901
            58  C8x C    20.1961  -23.9889
            59  C8x C    21.4066  -23.2901
            60  O1a O    17.7893  -21.2075
            61  O1a O    17.7893  -23.9889
BOND        65
            1    12  13 1
            2    13  14 2
            3    14   9 1
            4     7   8 2
            5    13  15 1
            6    12  16 1
            7     8   9 1
            8     2   3 2
            9    20  21 1
            10   20  22 1
            11   20  23 1 #Down
            12   21  24 1
            13   21  25 1 #Up
            14   22  26 1
            15   22   4 1 #Down
            16   24  27 1
            17   25  28 1
            18   27  29 1 #Down
            19   28  30 1
            20   28  31 2
            21   29  32 1
            22   30  33 2
            23   32  34 1
            24   32  35 2
            25   33  36 1
            26   34  37 2
            27   36  38 1
            28   36  39 2
            29   37  40 1
            30   38  41 2
            31   39  42 1
            32   40  43 1
            33   40  44 2
            34   41  45 1
            35   41  46 1
            36   43  47 2
            37   44  48 1
            38   45  49 1
            39   47  50 1
            40   47  51 1
            41   50  52 1
            42   26  27 1
            43   42  45 2
            44   48  50 2
            45   27  17 1 #Up
            46   23   6 1
            47   17  18 1
            48    1  53 2
            49    5   6 2
            50   53  54 1
            51   17  19 2
            52    1   2 1
            53    6   7 1
            54    2   4 1
            55    9  10 2
            56   54  55 1
            57   55  56 2
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  54 2
            62   10  11 1
            63   56  60 1
            64   11  12 2
            65   57  61 1

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