KEGG   COMPOUND: C09758
Entry
C09758                      Compound                               

Name
Isochamaejasmin;
3,3''-Binaringenin
Formula
C30H22O10
Exact mass
542.1213
Mol weight
542.4897
Structure
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1204 Biflavonoids and polyflavonoids
    C09758  Isochamaejasmin
Phytochemical compounds [BR:br08003]
 Flavonoids
  Complex flavonoids
   Biflavonoids and polyflavonoids
    C09758  Isochamaejasmin
Other DBs
CAS: 93859-63-3
PubChem: 11946
ChEBI: 5994
ChEMBL: CHEMBL3318021
LIPIDMAPS: LMPK12040001
KNApSAcK: C00000972
3DMET: B03256
NIKKAJI: J623.011C
KCF data

ATOM        40
            1   C1y C    24.6284  -16.0007
            2   C1y C    22.8086  -14.6582
            3   C1y C    24.6284  -17.3952
            4   C5x C    25.8372  -15.3039
            5   C1y C    22.8143  -13.2576
            6   C5x C    21.5939  -15.3504
            7   O2x O    25.8372  -18.0991
            8   C8y C    27.0391  -16.0007
            9   O5x O    25.8546  -14.0428
            10  O2x O    21.6055  -12.5609
            11  C8y C    20.3920  -14.6466
            12  O5x O    21.5881  -16.4606
            13  C8y C    27.0332  -17.3952
            14  C8y C    28.2597  -15.3098
            15  C8y C    20.3979  -13.2519
            16  C8y C    19.1946  -15.3504
            17  C8x C    28.2365  -18.1050
            18  C8x C    29.4571  -16.0123
            19  O1a O    28.2830  -14.0485
            20  C8x C    19.1946  -12.5551
            21  C8x C    17.9799  -14.6466
            22  O1a O    19.2005  -16.5360
            23  C8y C    29.4512  -17.4069
            24  C8y C    17.9799  -13.2519
            25  O1a O    30.6600  -18.1107
            26  O1a O    16.7711  -12.5551
            27  C8y C    24.0263  -12.5666
            28  C8x C    25.2322  -13.2751
            29  C8x C    24.0292  -11.1779
            30  C8x C    26.4410  -12.5841
            31  C8x C    25.2439  -10.4798
            32  C8y C    26.4468  -11.1896
            33  O1a O    27.6616  -10.4915
            34  C8y C    23.4178  -18.0959
            35  C8x C    22.2105  -17.3952
            36  C8x C    23.4194  -19.4939
            37  C8x C    20.9959  -18.0991
            38  C8x C    22.2105  -20.1848
            39  C8y C    21.0017  -19.4939
            40  O1a O    19.7870  -20.1848
BOND        45
            1    10  15 1
            2    11  16 1
            3    13  17 1
            4    14  18 2
            5    14  19 1
            6    15  20 1
            7    16  21 2
            8    16  22 1
            9    17  23 2
            10   20  24 2
            11   23  25 1
            12   24  26 1
            13    8  13 2
            14   11  15 2
            15   18  23 1
            16   21  24 1
            17    5  27 1 #Down
            18    1   2 1
            19    1   3 1
            20    1   4 1
            21    2   5 1
            22    2   6 1
            23   27  28 2
            24   27  29 1
            25   28  30 1
            26   29  31 2
            27   30  32 2
            28   32  33 1
            29   31  32 1
            30    3   7 1
            31    4   8 1
            32    3  34 1 #Up
            33    4   9 2
            34    5  10 1
            35    6  11 1
            36    6  12 2
            37    7  13 1
            38    8  14 1
            39   34  35 2
            40   34  36 1
            41   35  37 1
            42   36  38 2
            43   37  39 2
            44   39  40 1
            45   38  39 1

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