KEGG   COMPOUND: C09085
Entry
C09085                      Compound                               
Name
Calebassone;
C-Calebassine
Formula
C40H48N4O2
Exact mass
616.3777
Mol weight
616.8347
Structure
Other DBs
CAS: 7257-29-6
PubChem: 11277
ChEBI: 3318
KNApSAcK: C00001697
3DMET: B05314
LinkDB
KCF data

ATOM        46
            1   C8x C    33.6555  -22.5107
            2   C8x C    33.6354  -21.1844
            3   C8x C    32.4621  -20.5386
            4   C8x C    32.5022  -23.1986
            5   C8y C    31.3288  -22.5458
            6   C8y C    31.3857  -21.2192
            7   N1y N    30.0221  -20.6965
            8   C1z C    29.1892  -21.8306
            9   C1z C    29.9963  -22.9663
            10  C8x C    22.6430  -18.4793
            11  C8x C    23.7782  -19.1772
            12  C8y C    24.9579  -18.5430
            13  C8x C    22.6115  -17.1432
            14  C8x C    23.8671  -16.5127
            15  C8y C    24.9952  -17.2036
            16  C1z C    27.1065  -17.8555
            17  C1z C    26.2950  -16.7249
            18  N1y N    26.2778  -18.9876
            19  C1x C    28.0986  -24.1180
            20  C1y C    29.4320  -24.1595
            21  C1y C    28.0476  -21.8295
            22  C1y C    27.4173  -23.0511
            23  N2y N    30.1071  -25.2922 #+
            24  C1x C    31.3567  -24.9235
            25  C1x C    31.6788  -23.6547
            26  C2y C    26.7846  -24.2208
            27  C1x C    28.9827  -25.9623
            28  C1a C    30.7973  -26.8257
            29  C2b C    25.3942  -24.2510
            30  C1a C    24.6770  -23.0532
            31  C1y C    29.2912  -19.3038
            32  C1y C    27.2677  -20.4139
            33  O1a O    28.8757  -20.7316
            34  C1x C    28.3763  -15.5299
            35  C1y C    27.0570  -15.5584
            36  C1y C    28.4344  -17.8184
            37  C1y C    29.0647  -16.6737
            38  N2y N    26.3818  -14.4257 #+
            39  C1x C    25.1181  -14.8014
            40  C1x C    24.8031  -16.0701
            41  C2y C    29.6974  -15.5040
            42  C1x C    27.4990  -13.7554
            43  C1a C    25.6917  -13.0390
            44  C2b C    31.0878  -15.4739
            45  C1a C    31.8050  -16.6717
            46  O1a O    27.5991  -19.0633
BOND        57
            1    24  25 1
            2     9  25 1 #Up
            3     1   2 1
            4    22  26 1
            5    10  11 2
            6    23  27 1
            7    27  26 1
            8    11  12 1
            9    23  28 1 #Down
            10   12  15 2
            11   26  29 2
            12   14  13 2
            13   29  30 1
            14   13  10 1
            15    7  31 1
            16   14  15 1
            17   21  32 1
            18   31  32 1
            19    2   3 2
            20    8  33 1 #Up
            21    6   7 1
            22    7   8 1
            23   16  36 1
            24   37  34 1
            25   34  35 1
            26   35  17 1
            27   16  17 1
            28   17  15 1
            29   36  37 1
            30   12  18 1
            31   35  38 1
            32   18  16 1
            33   38  39 1
            34    8   9 1
            35   39  40 1
            36   17  40 1 #Up
            37    9   5 1
            38   37  41 1
            39    8  21 1
            40   38  42 1
            41   42  41 1
            42   22  19 1
            43   38  43 1 #Down
            44   19  20 1
            45   41  44 2
            46   20   9 1
            47   44  45 1
            48   18  32 1
            49   36  31 1
            50    3   6 1
            51   16  46 1 #Up
            52    5   4 1
            53   21  22 1
            54    4   1 2
            55   20  23 1
            56    5   6 2
            57   23  24 1

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