COMPOUND: C16299


Entry
C16299                      Compound                               
Name
Malonylshisonin
Formula
C39H39O21
Exact mass
843.1984
Mol weight
843.7144
Structure
Reaction
R07910
Pathway
map00942  Anthocyanin biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.172
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

» Japanese version

  All links  
Pathway (2)   
   KEGG PATHWAY (2)   
Chemical substance (5)   
   PubChem (1)   
   ChEBI (1)   
   KNApSAcK (1)   
   LIPIDMAPS (1)   
   NIKKAJI (1)   
Chemical reaction (2)   
   KEGG ENZYME (1)   
   KEGG REACTION (1)   
Gene (2)   
   KEGG GENES (2)   
All databases (11)   

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