KEGG   COMPOUND: C12625Help
Entry
C12625                      Compound                               

Name
Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside);
Biochanin A 7-O-beta-D-glucoside 6''-O-malonate
Formula
C25H24O13
Exact mass
532.1217
Mol weight
532.4503
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Isoflavonoid biosynthesis
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1205 Isoflavonoids
    C12625  Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
Phytochemical compounds [BR:br08003]
 Flavonoids
  Isoflavonoids
   Isoflavones
    C12625  Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
BRITE hierarchy
Other DBs
CAS: 
34232-17-2
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        38
            1   C8y C    31.9613  -17.2641
            2   C8y C    31.9674  -15.8713
            3   C8y C    33.1568  -17.9666
            4   C8y C    30.7657  -17.9604
            5   O2x O    33.1692  -15.1871
            6   C8x C    30.7657  -15.1810
            7   C8y C    34.3709  -17.2701
            8   O5x O    33.1508  -19.3595
            9   C8x C    29.5576  -17.2641
            10  O1a O    30.7657  -19.3534
            11  C8x C    34.3772  -15.8836
            12  C8y C    29.5576  -15.8713
            13  O2a O    28.3559  -15.1748
            14  C1y C    26.8953  -15.9697
            15  O2x O    25.6936  -15.2795
            16  C1y C    26.8953  -17.3627
            17  C1y C    24.4916  -15.9697
            18  C1y C    25.6936  -18.0590
            19  O1a O    28.0971  -18.0590
            20  C1y C    24.4916  -17.3627
            21  C1b C    23.4439  -15.2303
            22  O1a O    25.6996  -19.4519
            23  O1a O    23.2838  -18.0590
            24  O7a O    22.0758  -15.9697
            25  C7a C    20.8740  -15.2795
            26  C1b C    19.6660  -15.9697
            27  O6a O    20.8740  -13.8867
            28  C6a C    18.4642  -15.2795
            29  O6a O    18.4642  -13.8867
            30  O6a O    17.2666  -15.9697
            31  C8y C    35.5806  -17.9743
            32  C8x C    35.5714  -19.3688
            33  C8x C    36.7811  -20.0731
            34  C8y C    37.9957  -19.3777
            35  C8x C    38.0007  -17.9779
            36  C8x C    36.7913  -17.2737
            37  O2a O    39.2053  -20.0819
            38  C1a C    40.4199  -19.3865
BOND        41
            1     4   9 2
            2     4  10 1
            3     5  11 1
            4     6  12 2
            5    12  13 1
            6    14  13 1 #Up
            7    14  15 1
            8    14  16 1
            9    15  17 1
            10   16  18 1
            11   16  19 1 #Down
            12   17  20 1
            13   17  21 1 #Up
            14   18  22 1 #Up
            15   20  23 1 #Down
            16   21  24 1
            17   24  25 1
            18   25  26 1
            19   25  27 2
            20   26  28 1
            21   28  29 1
            22   28  30 2
            23    7  11 2
            24    9  12 1
            25   18  20 1
            26    7  31 1
            27    1   2 2
            28    1   3 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  31 1
            38    3   7 1
            39   34  37 1
            40    3   8 2
            41   37  38 1

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