KEGG   COMPOUND: C06091Help
Entry
C06091                      Compound                               

Name
Aconitine
Formula
C34H47NO11
Exact mass
645.3149
Mol weight
645.7371
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Diterpenoid biosynthesis
Biosynthesis of alkaloids derived from terpenoid and polyketide
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C06091  Aconitine
Natural toxins [BR:br08009]
 Phytotoxins
  Terpenoids
   Diterpenoids
    C06091  Aconitine
Major components of natural products [BR:br08323]
 Crude drugs
  Processed aconite root
   C06091  Aconitine
BRITE hierarchy
Other DBs
CAS: 
302-27-2
PubChem: 
ChEBI: 
ChEMBL: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        46
            1   C1z C    23.7759  -20.4463
            2   C1y C    23.7759  -21.7514
            3   C1y C    24.7122  -19.6972
            4   C1y C    23.7582  -19.1471
            5   C1y C    22.6522  -19.7966
            6   C1z C    22.6522  -22.4010
            7   C1y C    24.7531  -22.5298
            8   C1y C    25.9120  -19.9663
            9   C1x C    24.6011  -18.4740
            10  C1y C    25.9763  -22.2312
            11  N1y N    22.1081  -21.1837
            12  C1x C    21.5168  -20.4463
            13  O2a O    22.6522  -18.4974
            14  C1x C    22.1196  -23.5247
            15  C1y C    21.5168  -21.7514
            16  C1b C    23.1613  -23.5247
            17  O2a O    24.4722  -23.7998
            18  C1z C    26.5031  -21.0491
            19  C1y C    26.5440  -18.9131
            20  C1z C    25.7305  -17.9883
            21  C1b C    21.0544  -20.5340
            22  C1a C    21.5227  -17.8420
            23  O1a O    20.3932  -22.4010
            24  O2a O    23.1496  -24.8298
            25  C1a C    25.4379  -25.2376
            26  C1y C    28.0189  -20.3409
            27  O7a O    27.6209  -21.6929
            28  O7a O    28.7561  -17.8128
            29  C1y C    26.9595  -17.9825
            30  O1a O    26.0055  -16.7827
            31  C1a C    19.9250  -21.1837
            32  C1a C    21.8630  -25.3975
            33  O1a O    29.1541  -20.9789
            34  C7a C    27.6209  -22.9921
            35  C7a C    29.8213  -18.4214
            36  O2a O    27.7320  -16.9348
            37  C1a C    28.7504  -23.6475
            38  O6a O    26.4914  -23.6418
            39  C8y C    30.8807  -17.8128
            40  O6a O    29.8213  -19.6445
            41  C1a C    27.2229  -15.5310
            42  C8x C    31.9341  -18.4214
            43  C8x C    30.8807  -16.5896
            44  C8x C    32.9991  -17.8128
            45  C8x C    31.9341  -15.9750
            46  C8x C    32.9933  -16.5896
BOND        52
            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    7  10 1
            47   10  18 1
            48   11  14 1
            49   12  15 1
            50   19  20 1
            51   26  29 1
            52   45  46 1

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