KEGG   COMPOUND: C08775
Entry
C08775                      Compound                               

Name
Obacunone
Formula
C26H30O7
Exact mass
454.1992
Mol weight
454.5122
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Limonoids
    C08775  Obacunone
Other DBs
CAS: 751-03-1
PubChem: 10968
ChEBI: 7713
ChEMBL: CHEMBL404140
KNApSAcK: C00003723
3DMET: B02397
NIKKAJI: J37.085A
KCF data

ATOM        33
            1   C2x C    21.2370  -17.0164
            2   C7x C    21.2370  -18.4298
            3   C1y C    23.6850  -18.4298
            4   C1z C    23.6850  -17.0164
            5   C2x C    22.4610  -16.3097
            6   C1x C    24.9090  -19.1364
            7   C5x C    26.1330  -18.4298
            8   C1z C    26.1330  -17.0164
            9   C1y C    24.9090  -16.3097
            10  C1z C    27.3570  -16.3097
            11  C1z C    27.3570  -14.8963
            12  C1x C    26.1330  -14.1896
            13  C1x C    24.9090  -14.8963
            14  C1y C    28.5810  -17.0164
            15  C7x C    29.8050  -16.3097
            16  O7x O    29.8050  -14.8963
            17  C1y C    28.5810  -14.1896
            18  C8y C    28.5810  -12.7763
            19  C8x C    29.7280  -11.9429
            20  O2x O    29.2899  -10.5945
            21  C8x C    27.8721  -10.5945
            22  C8x C    27.4339  -11.9429
            23  O6a O    31.0161  -17.0090
            24  O2x O    27.3570  -17.7230
            25  C1a C    26.7630  -15.5330
            26  C1a C    23.6850  -15.6030
            27  O5x O    27.3570  -19.1364
            28  C1z C    23.1903  -18.9244
            29  O7x O    22.0561  -19.2669
            30  C1a C    23.8788  -20.6208
            31  C1a C    22.5660  -20.6185
            32  O6a O    19.8733  -18.8017
            33  C1a C    27.3570  -13.4830
BOND        38
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 1 #Down
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   15  23 2
            27   10  24 1 #Up
            28   14  24 1 #Up
            29    8  25 1 #Up
            30    4  26 1 #Up
            31    7  27 2
            32    3  28 1
            33   28  29 1
            34   28  30 1
            35   28  31 1
            36    2  29 1
            37    2  32 2
            38   11  33 1 #Down

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