KEGG   COMPOUND: C16313Help
Entry
C16313                      Compound                               

Name
Delphinidin 3-glucoside 5-caffoyl-glucoside
Formula
C36H37O20
Exact mass
789.1878
Mol weight
789.667
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.3.1.153       2.4.1.238
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C16313  Delphinidin 3-glucoside 5-caffoyl-glucoside
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C16313  Delphinidin 3-glucoside 5-caffoyl-glucoside
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        56
            1   C8y C    40.1100  -27.9300
            2   C8y C    40.1100  -26.5300
            3   C8x C    38.9200  -25.8300
            4   C8y C    37.7300  -26.5300
            5   C8x C    37.7300  -27.9300
            6   C8y C    38.9200  -28.6300
            7   C8x C    41.3700  -28.6300
            8   C8y C    42.5600  -27.9300
            9   C8y C    42.5600  -26.5300
            10  O2x O    41.3700  -25.8300 #+
            11  C8y C    43.8200  -25.8300
            12  C8x C    45.0100  -26.5300
            13  C8y C    46.2000  -25.8300
            14  C8y C    46.2000  -24.4300
            15  C8y C    45.0100  -23.7300
            16  C8x C    43.8200  -24.4300
            17  O1a O    45.0100  -22.3300
            18  O1a O    47.4600  -23.7300
            19  O1a O    47.4600  -26.5300
            20  O2a O    43.8200  -28.6300
            21  O2a O    38.9200  -30.0300
            22  O1a O    36.4700  -25.8300
            23  C1y C    37.7300  -30.7300
            24  O2x O    36.5400  -30.0300
            25  C1y C    35.3500  -30.7300
            26  C1y C    35.3500  -32.1300
            27  C1y C    36.5400  -32.8300
            28  C1y C    37.7300  -32.1300
            29  C1b C    34.0900  -30.0300
            30  O1a O    36.5400  -34.2300
            31  O1a O    34.0900  -32.9000
            32  O1a O    38.9900  -32.8300
            33  O7a O    32.9000  -30.7300
            34  C1y C    45.0100  -29.3300
            35  C1y C    45.0100  -30.7300
            36  C1y C    46.2000  -31.4300
            37  C1y C    47.4600  -30.7300
            38  C1y C    47.4600  -29.3300
            39  O2x O    46.2000  -28.6300
            40  C1b C    48.6500  -28.6300
            41  O1a O    46.2000  -32.8300
            42  O1a O    43.8200  -31.4300
            43  O1a O    48.6500  -31.4300
            44  O1a O    49.8400  -29.3300
            45  C7a C    31.6876  -30.0300
            46  C2b C    30.4751  -30.7300
            47  C2b C    29.2627  -30.0300
            48  C8y C    28.0503  -30.7300
            49  O6a O    31.6876  -28.6302
            50  C8x C    26.8527  -30.0385
            51  C8y C    25.6402  -30.7384
            52  C8y C    25.6401  -32.1384
            53  C8x C    26.8376  -32.8299
            54  C8x C    28.0501  -32.1300
            55  O1a O    24.4163  -32.8450
            56  O1a O    24.4091  -30.0274
BOND        61
            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    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   15  17 1
            20   14  18 1
            21   13  19 1
            22    8  20 1
            23    6  21 1
            24    4  22 1
            25   23  21 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   25  29 1 #Up
            33   27  30 1 #Up
            34   26  31 1 #Down
            35   28  32 1 #Down
            36   29  33 1
            37   34  20 1 #Down
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   34  39 1
            44   38  40 1 #Down
            45   36  41 1 #Down
            46   35  42 1 #Up
            47   37  43 1 #Up
            48   40  44 1
            49   33  45 1
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   45  49 2
            54   48  50 2
            55   50  51 1
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   48  54 1
            60   52  55 1
            61   51  56 1

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