KEGG   COMPOUND: C16299
Entry
C16299                      Compound                               
Name
Malonylshisonin
Formula
C39H39O21
Exact mass
843.1984
Mol weight
843.7144
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C16299  Malonylshisonin
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C16299  Malonylshisonin
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated cyanidin
    C16299  Malonylshisonin
Other DBs
PubChem: 47205607
ChEBI: 80435
LIPIDMAPS: LMPK12010162
KNApSAcK: C00006824
NIKKAJI: J346.164E
KCF data

ATOM        60
            1   C8y C    39.5458  -27.2053
            2   C8y C    39.5458  -25.8029
            3   C8x C    38.3538  -25.1018
            4   C8y C    37.0917  -25.8029
            5   C8x C    37.0917  -27.2053
            6   C8y C    38.3538  -27.9064
            7   C8x C    40.6676  -27.9064
            8   C8y C    41.9297  -27.2053
            9   C8y C    41.9297  -25.8029
            10  O2x O    40.6676  -25.1018 #+
            11  O2a O    38.3538  -29.3088
            12  O1a O    35.8997  -25.1018
            13  C8y C    43.1217  -25.1018
            14  C8x C    44.3137  -25.8029
            15  C8y C    45.6459  -25.1018
            16  C8y C    45.6459  -23.6995
            17  C8x C    44.3838  -22.9983
            18  C8x C    43.1217  -23.6995
            19  O1a O    46.8379  -22.9983
            20  O2a O    43.1217  -27.9064
            21  O1a O    46.8379  -25.8029
            22  C1y C    37.0917  -30.0099
            23  O2x O    35.8997  -29.3088
            24  C1y C    34.7077  -30.0099
            25  C1y C    34.7077  -31.4123
            26  C1y C    35.8997  -32.1134
            27  C1y C    37.0917  -31.4123
            28  C1b C    33.5157  -29.3088
            29  O7a O    32.3238  -30.0099
            30  O1a O    33.4456  -32.0433
            31  O1a O    35.8997  -33.5157
            32  O1a O    38.3538  -32.1134
            33  C7a C    31.1318  -29.3088
            34  C1b C    29.9398  -30.0099
            35  O6a O    31.1318  -27.9064
            36  C6a C    28.7478  -29.3088
            37  O6a O    27.5559  -30.0099
            38  O6a O    28.7478  -27.9064
            39  C1y C    44.3341  -28.6064
            40  C1y C    44.3345  -30.0298
            41  C1y C    45.5472  -30.7294
            42  C1y C    46.7594  -30.0291
            43  C1y C    46.7590  -28.6057
            44  O2x O    45.5464  -27.9061
            45  C1b C    47.9614  -27.9113
            46  O1a O    45.5476  -32.1298
            47  O1a O    43.1040  -30.7410
            48  O1a O    47.9729  -30.7292
            49  O7a O    49.1734  -28.6107
            50  C7a C    50.3524  -27.9300
            51  C2b C    51.5649  -28.6300
            52  C2b C    52.7773  -27.9300
            53  C8y C    53.9897  -28.6300
            54  O6a O    50.3524  -26.5302
            55  C8x C    53.9897  -30.0299
            56  C8x C    55.2022  -30.7299
            57  C8y C    56.4146  -30.0299
            58  C8x C    56.4146  -28.6300
            59  C8x C    55.2022  -27.9300
            60  O1a O    57.6311  -30.7322
BOND        65
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    6  11 1
            13    4  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22    8  20 1
            23   15  21 1
            24   22  11 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   24  28 1 #Up
            32   28  29 1
            33   25  30 1 #Down
            34   26  31 1 #Up
            35   27  32 1 #Down
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
            40   36  37 1
            41   36  38 2
            42   39  20 1 #Down
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   39  44 1
            49   43  45 1 #Down
            50   41  46 1 #Down
            51   40  47 1 #Up
            52   42  48 1 #Up
            53   45  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 2
            57   52  53 1
            58   50  54 2
            59   53  55 2
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63   58  59 2
            64   53  59 1
            65   57  60 1

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