KEGG   COMPOUND: C12636
Entry
C12636                      Compound                               

Name
Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]
Formula
C42H46O23
Exact mass
918.243
Mol weight
918.8008
Structure
Reaction
Pathway
map00944  Flavone and flavonol biosynthesis
Enzyme
Other DBs
CAS: 370883-67-3
PubChem: 583026
ChEBI: 31741
NIKKAJI: J1.538.484K
LinkDB
KCF data

ATOM        65
            1   O2x O    30.7521  -24.1525
            2   C1y C    30.7521  -25.5529
            3   C1y C    31.9678  -26.2532
            4   C1y C    33.1764  -25.5529
            5   C1y C    33.1764  -24.1525
            6   C1y C    31.9678  -23.4523
            7   O2a O    31.9695  -22.0519
            8   C1b C    29.5396  -26.2538
            9   O1a O    34.3898  -26.2523
            10  O2a O    34.3898  -23.4533
            11  O1a O    31.9695  -27.6536
            12  C1y C    35.6020  -24.1544
            13  O2x O    35.5955  -25.5528
            14  C1y C    36.8077  -26.2540
            15  C1y C    38.0210  -25.5546
            16  C1y C    38.0221  -24.1542
            17  C1y C    36.8097  -23.4532
            18  C1b C    36.8067  -27.6544
            19  O1a O    35.5933  -28.3536
            20  O1a O    39.2334  -26.2557
            21  O1a O    39.2354  -23.4549
            22  O2a O    36.8085  -22.0527
            23  O1a O    29.5404  -27.6543
            24  C1y C    38.0207  -21.3513
            25  O2x O    39.2313  -22.0531
            26  C1y C    40.4435  -21.3518
            27  C1y C    40.4423  -19.9514
            28  C1y C    39.2290  -19.2522
            29  C1y C    38.0168  -19.9536
            30  C1b C    41.6571  -22.0510
            31  O7a O    41.6582  -23.4515
            32  O1a O    41.6545  -19.2502
            33  O1a O    39.2278  -17.8518
            34  O1a O    36.8026  -19.2556
            35  C7a C    42.8716  -24.1507
            36  O6a O    42.8728  -25.5511
            37  C2b C    44.0838  -23.4494
            38  C2b C    45.2973  -24.1484
            39  C8y C    46.5095  -23.4472
            40  C8x C    47.7172  -24.1490
            41  C8x C    48.9294  -23.4476
            42  C8y C    48.9282  -22.0471
            43  C8x C    47.7147  -21.3481
            44  C8x C    46.5025  -22.0493
            45  O1a O    50.1404  -21.3459
            46  C8y C    25.9158  -19.9358
            47  C8x C    25.9158  -21.3362
            48  C8y C    27.1315  -22.0364
            49  C8x C    27.1315  -19.2356
            50  C8y C    28.3401  -19.9358
            51  C8y C    28.3342  -21.3362
            52  C8y C    29.5440  -22.0415
            53  C8y C    30.7597  -21.3466
            54  C8y C    30.7658  -19.9462
            55  O2x O    29.5560  -19.2408
            56  C8y C    31.9816  -19.2512
            57  C8x C    33.1876  -19.9597
            58  C8x C    34.4034  -19.2648
            59  C8y C    34.4095  -17.8644
            60  C8x C    33.1997  -17.1591
            61  C8x C    31.9838  -17.8540
            62  O1a O    35.6252  -17.1694
            63  O5x O    29.5380  -23.4420
            64  O1a O    27.1349  -23.4369
            65  O1a O    24.7034  -19.2349
BOND        71
            1    13  14 1
            2    27  32 1 #Down
            3    14  15 1
            4    28  33 1 #Up
            5    15  16 1
            6    29  34 1 #Down
            7    16  17 1
            8    31  35 1
            9    17  12 1
            10   35  36 2
            11    2   3 1
            12   35  37 1
            13   14  18 1 #Up
            14   37  38 2
            15    4   9 1 #Up
            16   38  39 1
            17   18  19 1
            18    3   4 1
            19   15  20 1 #Down
            20    5  10 1 #Down
            21   16  21 1 #Up
            22   39  40 2
            23   40  41 1
            24   41  42 2
            25   42  43 1
            26   43  44 2
            27   44  39 1
            28    4   5 1
            29   42  45 1
            30   17  22 1 #Down
            31    3  11 1 #Down
            32    8  23 1
            33    5   6 1
            34   46  47 2
            35   47  48 1
            36   48  51 2
            37   50  49 2
            38   49  46 1
            39   24  22 1 #Up
            40   12  10 1 #Up
            41    6   1 1
            42    6   7 1 #Up
            43    1   2 1
            44   50  51 1
            45   51  52 1
            46   52  53 1
            47   53  54 2
            48   54  55 1
            49   55  50 1
            50   24  25 1
            51   54  56 1
            52   25  26 1
            53   26  27 1
            54   27  28 1
            55   28  29 1
            56   29  24 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   61  56 1
            63    2   8 1 #Up
            64   59  62 1
            65   53   7 1
            66   26  30 1 #Up
            67   52  63 2
            68   12  13 1
            69   48  64 1
            70   30  31 1
            71   46  65 1

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