KEGG   COMPOUND: C12638
Entry
C12638                      Compound                               

Name
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);
Quercetin 3-O-malonylglucoside;
Quercetin-3-O-(6''-malonylglucoside)
Formula
C24H22O15
Exact mass
550.0959
Mol weight
550.4225
Structure
Reaction
Pathway
map00944  Flavone and flavonol biosynthesis
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Flavonols
    C12638  Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
Glycosides [BR:br08021]
 O-glycosides
  Flavonoid glycosides
   Flavones and flavonols
    C12638  Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
Other DBs
CAS: 96862-01-0
PubChem: 583028
ChEBI: 32080
KNApSAcK: C00005956
3DMET: B04545
NIKKAJI: J343.430C
LinkDB
KCF data

ATOM        39
            1   O2a O    30.0106  -16.9119
            2   C1y C    31.3246  -17.6828
            3   O2x O    31.3246  -19.0784
            4   C1y C    32.5394  -16.9820
            5   C1y C    32.5394  -19.7792
            6   C1y C    33.7423  -17.6828
            7   O1a O    32.5394  -15.5864
            8   C1y C    33.7423  -19.0784
            9   C1b C    32.5394  -21.1751
            10  O1a O    34.9569  -16.9820
            11  O1a O    34.9569  -19.7735
            12  O7a O    31.3305  -21.8758
            13  C7a C    30.1193  -21.1795
            14  C1b C    28.9104  -21.8802
            15  C6a C    27.6992  -21.1837
            16  O6a O    30.1167  -19.7823
            17  O6a O    27.6968  -19.7865
            18  O6a O    26.4905  -21.8845
            19  C8y C    23.9715  -14.7941
            20  C8x C    23.9715  -16.1913
            21  C8y C    25.1845  -16.8899
            22  C8x C    25.1845  -14.0955
            23  C8y C    26.3903  -14.7941
            24  C8y C    26.3842  -16.1913
            25  C8y C    27.5912  -16.8950
            26  C8y C    28.8742  -16.2016
            27  C8y C    28.8102  -14.8044
            28  O2x O    27.6032  -14.1008
            29  C8y C    30.0231  -14.1111
            30  C8x C    31.2263  -14.8180
            31  C8y C    32.5094  -14.1247
            32  C8y C    32.4454  -12.7275
            33  C8x C    31.2384  -12.0238
            34  C8x C    30.0255  -12.7171
            35  O1a O    33.6583  -12.0341
            36  O5x O    27.5852  -18.2921
            37  O1a O    25.1877  -18.2870
            38  O1a O    22.7618  -14.0948
            39  O1a O    33.6464  -14.8283
BOND        42
            1     5   9 1 #Up
            2     6  10 1 #Up
            3     8  11 1 #Down
            4     9  12 1
            5     6   8 1
            6    12  13 1
            7     2   1 1 #Up
            8    13  14 1
            9     2   3 1
            10   14  15 1
            11    2   4 1
            12   13  16 2
            13    3   5 1
            14   15  17 1
            15    4   6 1
            16   15  18 2
            17    4   7 1 #Down
            18    5   8 1
            19   25  26 1
            20   25  36 2
            21   26  27 2
            22   21  37 1
            23   27  28 1
            24   19  38 1
            25   28  23 1
            26   27  29 1
            27   19  20 2
            28   20  21 1
            29   21  24 2
            30   23  22 2
            31   22  19 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   31  39 1
            37   33  34 2
            38   34  29 1
            39   23  24 1
            40   32  35 1
            41   24  25 1
            42   26   1 1

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