KEGG   COMPOUND: C16231
Entry
C16231                      Compound                               

Name
(-)-Maackiain-3-O-glucosyl-6''-O-malonate
Formula
C25H24O13
Exact mass
532.1217
Mol weight
532.4503
Structure
Reaction
Pathway
map00943  Isoflavonoid biosynthesis
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Isoflavonoids
   Pterocarpans
    C16231  (-)-Maackiain-3-O-glucosyl-6''-O-malonate
Other DBs
PubChem: 47205539
ChEBI: 80396
KNApSAcK: C00019473
NIKKAJI: J778.692A
KCF data

ATOM        38
            1   C8y C    36.5400  -29.4000
            2   C8x C    36.5400  -30.8000
            3   C8x C    37.7524  -31.5000
            4   C8y C    38.9649  -30.8000
            5   C8y C    38.9649  -29.4000
            6   C8x C    37.7524  -28.7000
            7   C1y C    40.1773  -31.5000
            8   C1y C    41.3897  -30.8000
            9   C1x C    41.3897  -29.4000
            10  O2x O    40.1773  -28.7000
            11  O2x O    40.4684  -32.8694
            12  C8y C    41.8607  -33.0158
            13  C8y C    42.4302  -31.7368
            14  C8x C    42.6836  -34.1484
            15  C8y C    44.0760  -34.0020
            16  C8y C    44.6454  -32.7231
            17  C8x C    43.8225  -31.5904
            18  O2x O    45.1164  -34.9388
            19  C1x C    46.3288  -34.2388
            20  O2x O    46.0377  -32.8694
            21  O2a O    35.3276  -28.7000
            22  C1y C    34.1321  -29.3904
            23  O2x O    32.9447  -28.7049
            24  C1y C    31.7323  -29.4050
            25  C1y C    31.7324  -30.8050
            26  C1y C    32.9197  -31.4904
            27  C1y C    34.1321  -30.7904
            28  C1b C    30.5010  -28.6940
            29  O1a O    32.9199  -32.8999
            30  O1a O    30.5055  -31.5136
            31  O1a O    35.3696  -31.5049
            32  O7a O    29.3003  -29.3873
            33  C7a C    28.1157  -28.7033
            34  C1b C    26.9230  -29.3920
            35  O6a O    28.1156  -27.3002
            36  C6a C    25.7343  -28.7057
            37  O6a O    24.5437  -29.3932
            38  O6a O    25.7341  -27.3002
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15    8  13 1
            16   12  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   13  17 2
            21   15  18 1
            22   18  19 1
            23   19  20 1
            24   16  20 1
            25    1  21 1
            26   22  21 1 #Up
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   22  27 1
            33   24  28 1 #Up
            34   26  29 1 #Up
            35   25  30 1 #Down
            36   27  31 1 #Down
            37   28  32 1
            38   32  33 1
            39   33  34 1
            40   33  35 2
            41   34  36 1
            42   36  37 1
            43   36  38 2

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