KEGG   COMPOUND: C08704Help
Entry
C08704                      Compound                               

Name
Pseudoaconitine
Formula
C36H51NO12
Exact mass
689.3411
Mol weight
689.7896
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08704  Pseudoaconitine
BRITE hierarchy
Other DBs
CAS: 
127-29-7
PubChem: 
ChEBI: 
ChEMBL: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        49
            1   C1z C    22.9100  -18.4166
            2   C1y C    22.9100  -19.7307
            3   C1y C    22.8924  -17.1083
            4   C1y C    23.8619  -17.6632
            5   C1y C    21.7828  -17.7624
            6   C1z C    21.7828  -20.3907
            7   C1y C    23.9029  -20.5193
            8   C1y C    25.1354  -20.2214
            9   N1y N    21.3038  -19.1583
            10  C1y C    25.0710  -17.9318
            11  C1x C    23.7510  -16.4248
            12  C1x C    20.6437  -18.4166
            13  O2a O    21.7828  -16.4482
            14  C1x C    21.2453  -21.5239
            15  C1y C    20.6437  -19.7307
            16  C1b C    22.2967  -21.5239
            17  O2a O    23.6226  -21.7983
            18  C1z C    25.6609  -19.0240
            19  C1b C    20.1648  -18.5042
            20  C1y C    25.7019  -16.8745
            21  C1z C    24.8899  -15.9400
            22  C1a C    20.6496  -15.7883
            23  O1a O    19.5047  -20.3907
            24  O2a O    22.3550  -22.8322
            25  C1a C    24.9479  -22.6803
            26  C1x C    27.1854  -18.3114
            27  O7a O    26.7882  -19.6724
            28  C1a C    19.0376  -19.1583
            29  O7a O    27.9388  -15.7590
            30  C1y C    26.1283  -15.9343
            31  O1a O    24.8845  -14.7252
            32  C1a C    21.0587  -23.4746
            33  C7a C    26.7882  -20.9865
            34  C7a C    29.0135  -16.3723
            35  O2a O    26.8993  -14.8070
            36  C1a C    27.9330  -21.6465
            37  O6a O    25.6493  -21.6406
            38  C8y C    30.0708  -15.7590
            39  O6a O    29.0135  -17.6105
            40  C1a C    26.3912  -13.5280
            41  C8x C    30.0708  -14.5325
            42  C8x C    31.1396  -16.3723
            43  C8y C    31.1396  -13.9134
            44  C8x C    32.2143  -15.7590
            45  C8y C    32.2084  -14.5325
            46  O2a O    31.1339  -12.6867
            47  O2a O    33.2598  -13.9134
            48  C1a C    32.4067  -12.0793
            49  C1a C    34.5271  -14.5325
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            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    9  19 1
            19   10  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
            28   20  29 1 #Down
            29   21  30 1
            30   21  31 1 #Up
            31   24  32 1
            32   27  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   38  41 1
            41   38  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49    7   8 1
            50    9  14 1
            51   10  18 1
            52   12  15 1
            53   20  21 1
            54   26  30 1
            55   44  45 2

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