KEGG   COMPOUND: C12096Help
Entry
C12096                      Compound                               

Name
Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside;
Shisonin
Formula
C36H37O18
Exact mass
757.198
Mol weight
757.6682
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.3.1.172       2.3.1.215       2.4.1.298
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12096  Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C1b C    31.1775  -34.7472
            2   O7a O    29.9651  -35.4461
            3   C7a C    29.9518  -36.8422
            4   C2b C    28.7316  -37.5343
            5   O6a O    31.1586  -37.5573
            6   C2b C    28.7203  -38.9321
            7   C8y C    27.5011  -39.6190
            8   C8x C    26.3071  -38.9102
            9   C8x C    25.0880  -39.5972
            10  C8y C    25.0768  -40.9974
            11  C8x C    26.2847  -41.7107
            12  C8x C    27.4969  -41.0168
            13  O1a O    23.8575  -41.6913
            14  C1y C    22.8542  -32.6511
            15  O2x O    21.6445  -31.9536
            16  C1y C    20.4307  -32.6502
            17  C1y C    20.4307  -34.0504
            18  C1y C    21.6445  -34.7542
            19  C1y C    22.7881  -34.0504
            20  O1a O    24.0727  -34.7525
            21  O1a O    21.6445  -36.1545
            22  O1a O    19.2171  -34.7542
            23  C1b C    19.2171  -31.9536
            24  C8y C    27.5400  -28.4285
            25  C8y C    27.5341  -29.8331
            26  C8y C    28.7642  -27.7297
            27  O2x O    26.3345  -27.7180 #+
            28  O2a O    28.6418  -30.4749
            29  C8x C    26.3228  -30.5331
            30  C8x C    29.9825  -28.4343
            31  C8x C    28.7642  -26.3192
            32  C8y C    25.1104  -28.4169
            33  C1y C    29.9592  -31.2436
            34  C8y C    25.1045  -29.8214
            35  C8y C    31.2066  -27.7354
            36  C8x C    29.9884  -25.6133
            37  C8x C    23.8920  -27.7123
            38  O2x O    29.9592  -32.6425
            39  C1y C    31.1775  -30.5448
            40  C8y C    23.8920  -30.5274
            41  C8y C    31.2123  -26.3249
            42  O1a O    32.4191  -28.4343
            43  C8y C    22.6736  -28.4169
            44  C1y C    31.1775  -33.3482
            45  C1y C    32.3842  -31.2436
            46  O1a O    31.1775  -29.2859
            47  C8x C    22.6736  -29.8214
            48  O1a O    32.4249  -25.6249
            49  O1a O    21.4612  -27.7239
            50  C1y C    32.3842  -32.6425
            51  O1a O    33.6025  -30.5448
            52  O1a O    33.6025  -33.3425
            53  O2a O    23.8935  -31.9277
            54  O1a O    18.0105  -32.6501
BOND        59
            1    10  13 1
            2     6   7 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     3   5 2
            7     4   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12   7 1
            14   30  35 1
            15   31  36 2
            16   32  37 1
            17   33  38 1
            18   33  39 1
            19   34  40 1
            20   35  41 2
            21   35  42 1
            22   37  43 2
            23   38  44 1
            24   39  45 1
            25   39  46 1 #Down
            26   40  47 2
            27   41  48 1
            28   43  49 1
            29   44  50 1
            30   44   1 1 #Up
            31   45  51 1 #Up
            32   50  52 1 #Down
            33   32  34 2
            34   36  41 1
            35   43  47 1
            36   45  50 1
            37   24  25 1
            38   24  26 1
            39   24  27 2
            40   25  28 1
            41   25  29 2
            42   26  30 2
            43   26  31 1
            44   27  32 1
            45   33  28 1 #Up
            46   29  34 1
            47   19  20 1 #Down
            48   40  53 1
            49   18  21 1 #Up
            50   17  22 1 #Down
            51   16  23 1 #Up
            52   14  15 1
            53   15  16 1
            54   16  17 1
            55   17  18 1
            56   18  19 1
            57   19  14 1
            58   14  53 1 #Up
            59   23  54 1

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