KEGG   COMPOUND: C12668
Entry
C12668                      Compound                               

Name
Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside;
Quercetin 3-sophorotrioside
Formula
C33H40O22
Exact mass
788.2011
Mol weight
788.6575
Structure
Reaction
Pathway
map00944  Flavone and flavonol biosynthesis
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Flavonols
    C12668  Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
Glycosides [BR:br08021]
 O-glycosides
  Flavonoid glycosides
   Flavones and flavonols
    C12668  Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside
Other DBs
CAS: 38681-85-5
PubChem: 583058
ChEBI: 32083
KNApSAcK: C00005446
NIKKAJI: J678.244B
LinkDB
KCF data

ATOM        55
            1   O2x O    26.4351  -18.3563
            2   C1y C    26.4351  -19.7566
            3   C1y C    27.6508  -20.4568
            4   C1y C    28.8594  -19.7566
            5   C1y C    28.8594  -18.3563
            6   C1y C    27.6508  -17.6561
            7   O2a O    27.6527  -16.2557
            8   C1b C    25.2229  -20.4575
            9   O1a O    30.0727  -20.6659
            10  O2a O    30.0727  -17.6569
            11  O1a O    27.6527  -21.8571
            12  C1y C    31.2849  -18.3581
            13  O2x O    31.2783  -19.7565
            14  C1y C    32.4906  -20.4575
            15  C1y C    33.7037  -19.7583
            16  C1y C    33.7047  -18.3580
            17  C1y C    32.4926  -17.6568
            18  C1b C    32.4894  -21.8578
            19  O1a O    31.2763  -22.5572
            20  O1a O    34.9160  -20.4593
            21  O1a O    34.9180  -17.6586
            22  O2a O    32.4914  -16.2564
            23  O1a O    25.2235  -21.8578
            24  C1y C    33.7035  -15.5552
            25  O2x O    34.9141  -16.2569
            26  C1y C    36.1262  -15.5557
            27  C1y C    36.1251  -14.1554
            28  C1y C    34.9116  -13.4562
            29  C1y C    33.6995  -14.1574
            30  C1b C    37.3395  -16.2549
            31  O1a O    37.3407  -17.6553
            32  O1a O    37.3372  -13.4542
            33  O1a O    34.9104  -12.0559
            34  O1a O    32.4855  -13.4596
            35  C8y C    26.4528  -14.1545
            36  C8y C    26.4470  -15.5534
            37  C8y C    27.6644  -13.4581
            38  O2x O    25.2412  -13.4464
            39  C8y C    25.2295  -16.2500
            40  C8x C    27.6703  -12.0591
            41  C8x C    28.8702  -14.1663
            42  C8y C    24.0238  -14.1428
            43  C8y C    24.0181  -15.5417
            44  O5x O    25.2237  -17.6488
            45  C8x C    28.8819  -11.3627
            46  C8y C    30.0876  -13.4698
            47  C8x C    22.8182  -13.4405
            48  C8y C    22.8182  -16.2440
            49  C8y C    30.0935  -12.0708
            50  C8y C    21.6006  -14.1428
            51  C8x C    21.6006  -15.5417
            52  O1a O    22.8182  -17.6430
            53  O1a O    31.3109  -11.3744
            54  O1a O    20.3890  -13.4405
            55  O1a O    31.2975  -14.1751
BOND        60
            1    14  18 1 #Up
            2     4   9 1 #Up
            3    18  19 1
            4     3   4 1
            5    15  20 1 #Down
            6     5  10 1 #Down
            7    16  21 1 #Up
            8     4   5 1
            9    17  22 1 #Down
            10    3  11 1 #Down
            11    8  23 1
            12    5   6 1
            13   24  22 1 #Up
            14   12  10 1 #Up
            15    6   1 1
            16    6   7 1 #Up
            17    1   2 1
            18   24  25 1
            19   25  26 1
            20   26  27 1
            21   27  28 1
            22   28  29 1
            23   29  24 1
            24    2   8 1 #Up
            25   26  30 1 #Up
            26   12  13 1
            27   30  31 1
            28   13  14 1
            29   27  32 1 #Down
            30   14  15 1
            31   28  33 1 #Up
            32   15  16 1
            33   29  34 1 #Down
            34   16  17 1
            35   17  12 1
            36    2   3 1
            37   35  36 2
            38   35  37 1
            39   35  38 1
            40   36  39 1
            41   36   7 1
            42   37  40 1
            43   37  41 2
            44   38  42 1
            45   39  43 1
            46   39  44 2
            47   40  45 2
            48   41  46 1
            49   42  47 2
            50   43  48 2
            51   45  49 1
            52   47  50 1
            53   48  51 1
            54   48  52 1
            55   49  53 1
            56   50  54 1
            57   42  43 1
            58   46  49 2
            59   50  51 2
            60   46  55 1

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