KEGG   COMPOUND: C08692Help
Entry
C08692                      Compound                               

Name
Jesaconitine
Formula
C35H49NO12
Exact mass
675.3255
Mol weight
675.7631
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08692  Jesaconitine
BRITE hierarchy
Other DBs
CAS: 16298-90-1
PubChem: 10885
ChEBI: 6089
ChEMBL: CHEMBL3400307
KNApSAcK: C00001648
3DMET: B02334
NIKKAJI: J10.350K
KCF data Show

ATOM        48
            1   C1z C    22.9057  -17.6060
            2   C1y C    22.9057  -18.9167
            3   C1y C    23.8536  -16.8512
            4   C1y C    22.8882  -16.3010
            5   C1y C    21.7821  -16.9506
            6   C1z C    21.7821  -19.5663
            7   C1y C    23.8887  -19.6950
            8   C1y C    25.0591  -17.1203
            9   C1x C    23.7425  -15.6222
            10  C1y C    25.1235  -19.3966
            11  N1y N    21.3024  -18.3433
            12  C1x C    20.6410  -17.6060
            13  O2a O    21.7821  -15.6456
            14  C1x C    21.3138  -20.7015
            15  C1y C    20.6410  -18.9167
            16  C1b C    22.2912  -20.7015
            17  O2a O    23.6079  -20.9765
            18  C1z C    25.6502  -18.2087
            19  C1y C    25.6911  -16.0670
            20  C1z C    24.8777  -15.1365
            21  C1b C    20.1730  -17.6937
            22  C1a C    20.6470  -14.9902
            23  O1a O    19.5117  -19.5663
            24  O2a O    22.2795  -22.0124
            25  C1a C    25.0052  -22.1402
            26  C1y C    27.1716  -17.5006
            27  O7a O    26.7736  -18.8582
            28  O7a O    27.9147  -14.9611
            29  C1y C    26.1125  -15.1308
            30  O1a O    24.8028  -13.8552
            31  C1a C    19.0437  -18.3433
            32  C1a C    20.9872  -22.5798
            33  O1a O    28.3126  -18.1385
            34  C7a C    26.7736  -20.1689
            35  C7a C    28.9856  -15.5696
            36  O2a O    26.8848  -13.8674
            37  C1a C    27.9089  -20.8245
            38  O6a O    25.6385  -20.8185
            39  C8y C    30.0447  -14.9611
            40  O6a O    28.9856  -16.7984
            41  C1a C    26.3757  -12.5921
            42  C8x C    31.1098  -15.5696
            43  C8x C    30.0447  -13.7321
            44  C8x C    32.1806  -14.9611
            45  C8x C    31.1098  -13.1178
            46  C8y C    32.1748  -13.7321
            47  O2a O    33.2222  -13.1178
            48  C1a C    34.5614  -13.7263
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   21  31 1
            31   24  32 1
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   39  42 2
            42   39  43 1
            43   42  44 1
            44   43  45 2
            45   44  46 2
            46   46  47 1
            47   47  48 1
            48    7  10 1
            49   10  18 1
            50   11  14 1
            51   12  15 1
            52   19  20 1
            53   26  29 1
            54   45  46 1

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