KEGG   COMPOUND: C09972
Entry
C09972                      Compound                               
Name
Theasinensin A
Formula
C44H34O22
Exact mass
914.1542
Mol weight
914.7276
Structure
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1203 Proanthocyanidins
    C09972  Theasinensin A
Phytochemical compounds [BR:br08003]
 Flavonoids
  Complex flavonoids
   Proanthocyanidins
    C09972  Theasinensin A
Other DBs
CAS: 89064-31-3
PubChem: 12158
ChEBI: 9518
LIPIDMAPS: LMPK12030006
KNApSAcK: C00001010
3DMET: B03424
NIKKAJI: J1.076.621D
LinkDB
KCF data

ATOM        66
            1   C1y C    25.4998  -14.4942
            2   C1y C    25.4998  -13.1032
            3   O2x O    26.6987  -15.1933
            4   C1x C    26.6987  -12.4100
            5   O7a O    24.3020  -12.4100
            6   C8y C    27.9604  -14.4884
            7   C8y C    27.8963  -13.1092
            8   C7a C    24.3020  -11.0194
            9   C8x C    29.0882  -15.1933
            10  C8y C    29.0999  -12.4160
            11  C8y C    23.0844  -10.3332
            12  O6a O    25.4998  -10.3332
            13  C8y C    30.2801  -14.5001
            14  C8x C    30.2858  -13.1149
            15  O1a O    29.1128  -11.0311
            16  C8x C    23.0972   -8.9683
            17  C8x C    21.9055  -11.0252
            18  O1a O    31.4718  -15.2050
            19  C8y C    21.8925   -8.2685
            20  C8y C    20.7008  -10.3332
            21  C8y C    20.7008   -8.9683
            22  O1a O    21.8925   -6.8840
            23  O1a O    19.4970  -11.0252
            24  O1a O    19.4970   -8.2685
            25  C8y C    24.3020  -15.1874
            26  C1y C    25.2411  -19.8645
            27  C8y C    26.4453  -19.1722
            28  C1y C    25.2353  -21.2553
            29  O2x O    24.0490  -19.1727
            30  C1x C    24.0304  -21.9427
            31  O7a O    26.4328  -21.9544
            32  C8y C    22.8444  -19.8588
            33  C8y C    22.8385  -21.2436
            34  C7a C    26.4270  -23.3395
            35  C8x C    21.6396  -19.1668
            36  C8y C    21.6396  -21.9427
            37  C8y C    27.6245  -24.0372
            38  O6a O    25.2294  -24.0255
            39  C8y C    20.4422  -19.8588
            40  C8x C    20.4422  -21.2436
            41  O1a O    21.6396  -23.3278
            42  C8x C    27.6187  -25.4163
            43  C8x C    28.8294  -23.3452
            44  O1a O    19.2442  -19.1668
            45  C8y C    28.8108  -26.1212
            46  C8y C    30.0213  -24.0372
            47  C8y C    30.0156  -25.4280
            48  O1a O    28.8050  -27.5062
            49  O1a O    31.2319  -23.3512
            50  O1a O    31.2261  -26.1271
            51  C8y C    26.4516  -17.8004
            52  C8y C    24.3020  -16.5782
            53  C8y C    27.6550  -17.1074
            54  C8y C    23.0972  -17.2642
            55  C8x C    27.6433  -19.8762
            56  C8y C    28.8469  -17.8121
            57  O1a O    27.6610  -15.7224
            58  C8x C    23.0972  -14.4942
            59  C8y C    21.8925  -16.5782
            60  O1a O    23.0972  -18.6482
            61  C8y C    28.8411  -19.1973
            62  O1a O    30.0517  -17.1191
            63  C8y C    21.8925  -15.1874
            64  O1a O    20.6950  -17.2642
            65  O1a O    30.0330  -19.8949
            66  O1a O    20.6950  -14.4884
BOND        73
            1    10  15 1
            2    11  16 2
            3    11  17 1
            4    13  18 1
            5    16  19 1
            6    17  20 2
            7    19  21 2
            8    19  22 1
            9    20  23 1
            10   21  24 1
            11    6   7 2
            12   13  14 1
            13   20  21 1
            14    1  25 1 #Down
            15    1   2 1
            16    1   3 1
            17    2   4 1
            18    2   5 1 #Down
            19    3   6 1
            20    4   7 1
            21    5   8 1
            22    6   9 1
            23    7  10 1
            24    8  11 1
            25    8  12 2
            26    9  13 2
            27   10  14 2
            28   35  39 2
            29   36  40 2
            30   36  41 1
            31   37  42 2
            32   37  43 1
            33   39  44 1
            34   42  45 1
            35   43  46 2
            36   45  47 2
            37   45  48 1
            38   46  49 1
            39   47  50 1
            40   32  33 2
            41   39  40 1
            42   46  47 1
            43   26  27 1 #Down
            44   26  28 1
            45   26  29 1
            46   28  30 1
            47   28  31 1 #Down
            48   29  32 1
            49   30  33 1
            50   31  34 1
            51   32  35 1
            52   33  36 1
            53   34  37 1
            54   34  38 2
            55   51  52 1
            56   51  27 1
            57   51  53 2
            58   52  25 2
            59   52  54 1
            60   27  55 2
            61   53  56 1
            62   53  57 1
            63   25  58 1
            64   54  59 2
            65   54  60 1
            66   55  61 1
            67   56  62 1
            68   58  63 2
            69   59  64 1
            70   61  65 1
            71   63  66 1
            72   56  61 2
            73   59  63 1

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