KEGG   COMPOUND: C12635
Entry
C12635                      Compound                               

Name
Kaempferol 3-sophorotrioside;
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
Formula
C33H40O21
Exact mass
772.2062
Mol weight
772.6581
Structure
Reaction
Pathway
map00944  Flavone and flavonol biosynthesis
Enzyme
2.3.1.173       2.4.1.240
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1211 Flavones and Flavonols
    C12635  Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Flavonols
    C12635  Kaempferol 3-sophorotrioside
Other DBs
CAS: 80714-53-0
PubChem: 583025
ChEBI: 31744
KNApSAcK: C00005208
3DMET: B04544
NIKKAJI: J678.245K
LinkDB
KCF data

ATOM        54
            1   O2x O    22.4615  -18.9322
            2   C1y C    22.4615  -20.3326
            3   C1y C    23.6772  -21.0329
            4   C1y C    24.8858  -20.3326
            5   C1y C    24.8858  -18.9322
            6   C1y C    23.6772  -18.2320
            7   O2a O    23.6790  -16.8316
            8   C1b C    21.2491  -21.0335
            9   O1a O    26.0991  -21.0320
            10  O2a O    26.0991  -18.2329
            11  O1a O    23.6790  -22.4333
            12  C1y C    27.3114  -18.9341
            13  O2x O    27.3048  -20.3325
            14  C1y C    28.5171  -21.0335
            15  C1y C    29.7303  -20.3343
            16  C1y C    29.7313  -18.9339
            17  C1y C    28.5192  -18.2327
            18  C1b C    28.5160  -22.4339
            19  O1a O    27.3028  -23.1333
            20  O1a O    30.9426  -21.0354
            21  O1a O    30.9447  -18.2346
            22  O2a O    28.5180  -16.8323
            23  O1a O    21.2498  -22.4339
            24  C1y C    29.7301  -16.1311
            25  O2x O    30.9408  -16.8328
            26  C1y C    32.1529  -16.1316
            27  C1y C    32.1517  -14.7312
            28  C1y C    30.9382  -14.0320
            29  C1y C    29.7261  -14.7332
            30  C1b C    33.3663  -16.8308
            31  O1a O    33.3675  -18.2312
            32  O1a O    33.3639  -14.0300
            33  O1a O    30.9370  -12.6316
            34  O1a O    28.5121  -14.0354
            35  C8y C    17.6254  -14.7156
            36  C8x C    17.6254  -16.1160
            37  C8y C    18.8411  -16.8162
            38  C8x C    18.8411  -14.0154
            39  C8y C    20.0497  -14.7156
            40  C8y C    20.0436  -16.1160
            41  C8y C    21.2534  -16.8213
            42  C8y C    22.4693  -16.1263
            43  C8y C    22.4752  -14.7259
            44  O2x O    21.2654  -14.0205
            45  C8y C    23.6909  -14.0308
            46  C8x C    24.8970  -14.7395
            47  C8x C    26.1129  -14.0446
            48  C8y C    26.1188  -12.6442
            49  C8x C    24.9090  -11.9387
            50  C8x C    23.6933  -12.6338
            51  O1a O    27.3345  -11.9491
            52  O5x O    21.2474  -18.2217
            53  O1a O    18.8443  -18.2166
            54  O1a O    16.4129  -14.0147
BOND        59
            1     1   2 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 1
            6    28  29 1
            7    29  24 1
            8     2   8 1 #Up
            9    26  30 1 #Up
            10   12  13 1
            11   30  31 1
            12   13  14 1
            13   27  32 1 #Down
            14   14  15 1
            15   28  33 1 #Up
            16   15  16 1
            17   29  34 1 #Down
            18   16  17 1
            19   17  12 1
            20    2   3 1
            21   14  18 1 #Up
            22   35  36 2
            23   36  37 1
            24   37  40 2
            25   39  38 2
            26   38  35 1
            27    4   9 1 #Up
            28   18  19 1
            29    3   4 1
            30   15  20 1 #Down
            31    5  10 1 #Down
            32   16  21 1 #Up
            33   39  40 1
            34   40  41 1
            35   41  42 1
            36   42  43 2
            37   43  44 1
            38   44  39 1
            39    4   5 1
            40   43  45 1
            41   17  22 1 #Down
            42    3  11 1 #Down
            43    8  23 1
            44    5   6 1
            45   24  22 1 #Up
            46   45  46 2
            47   46  47 1
            48   47  48 2
            49   48  49 1
            50   49  50 2
            51   50  45 1
            52   12  10 1 #Up
            53   48  51 1
            54   42   7 1
            55    6   1 1
            56   41  52 2
            57   37  53 1
            58    6   7 1 #Up
            59   35  54 1

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