KEGG   COMPOUND: C20460
Entry
C20460                      Compound                               
Name
Cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]
Formula
C41H45O22
Exact mass
889.2402
Mol weight
889.7828
Structure
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C20460  Cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]
Other DBs
PubChem: 163312197
LIPIDMAPS: LMPK12010103
KCF data

ATOM        63
            1   C8y C    17.4120  -11.3892
            2   C8y C    17.4060  -12.7880
            3   C8y C    18.6232  -10.7169
            4   O2x O    16.2190  -10.7048 #+
            5   O2a O    18.4960  -13.5449
            6   C8x C    16.2069  -13.4904
            7   C8x C    18.6232   -9.3241
            8   C8x C    19.8283  -11.4073
            9   C8y C    15.0138  -11.3830
            10  C1y C    18.5020  -14.8833
            11  C8y C    15.0079  -12.7759
            12  C8y C    19.8343   -8.6216
            13  C8x C    21.0334  -10.7229
            14  C8x C    13.7967  -10.6988
            15  C1y C    19.6950  -15.5737
            16  O2x O    17.2969  -15.5737
            17  C8y C    13.7967  -13.4844
            18  C8y C    20.9694   -9.3301
            19  O1a O    19.8404   -7.2651
            20  C8y C    12.5854  -11.3830
            21  O2a O    20.9001  -14.8833
            22  C1y C    19.6950  -16.9543
            23  C1y C    17.2969  -16.9543
            24  C8x C    12.5854  -12.7759
            25  O1a O    13.7967  -14.8773
            26  O1a O    22.2444   -8.6338
            27  O1a O    11.3623  -10.6988
            28  C1y C    22.3413  -14.0113
            29  C1y C    18.5020  -17.6568
            30  O1a O    20.8941  -17.6568
            31  C1b C    16.0918  -17.6568
            32  C1y C    22.3413  -12.6245
            33  O2x O    23.5526  -14.6955
            34  O1a O    18.5020  -19.0375
            35  O2a O    16.0978  -19.1043
            36  C1y C    23.5526  -11.9220
            37  O1a O    21.1424  -11.9220
            38  C1x C    24.7515  -14.0113
            39  C1y C    16.1282  -20.8968
            40  C1y C    24.7515  -12.6245
            41  O1a O    23.5526  -10.5292
            42  O2x O    14.9352  -21.5931
            43  C1y C    17.3272  -21.5931
            44  O1a O    25.9566  -11.9220
            45  C1y C    14.9352  -22.9859
            46  C1y C    17.3272  -22.9859
            47  O1a O    18.5202  -20.9027
            48  C1y C    16.1282  -23.6763
            49  C1b C    13.7423  -23.6763
            50  O1a O    18.5202  -23.6763
            51  O1a O    16.1282  -25.0510
            52  O7a O    12.5250  -22.9859
            53  C7a C    12.5250  -21.5859
            54  O6a O    13.7524  -20.8776
            55  C2b C    11.3053  -20.8818
            56  C2b C    10.1283  -21.5613
            57  C8y C     8.9317  -20.8702
            58  C8x C     8.9317  -19.4603
            59  C8x C     7.7192  -18.7603
            60  C8y C     6.5068  -19.4603
            61  C8x C     6.5068  -20.8703
            62  C8x C     7.7193  -21.5702
            63  O1a O     5.2966  -18.7617
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 2
            20   15  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   28  21 1 #Up
            28   22  29 1
            29   22  30 1 #Up
            30   23  31 1 #Up
            31   28  32 1
            32   28  33 1
            33   29  34 1 #Up
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Down
            37   33  38 1
            38   39  35 1 #Up
            39   36  40 1
            40   36  41 1 #Up
            41   39  42 1
            42   39  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1
            46   43  47 1 #Down
            47   45  48 1
            48   45  49 1 #Up
            49   46  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52    9  11 2
            53   13  18 2
            54   20  24 1
            55   23  29 1
            56   38  40 1
            57   46  48 1
            58   52  53 1
            59   53  54 2
            60   53  55 1
            61   55  56 2
            62   56  57 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1

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