KEGG   COMPOUND: C08655Help
Entry
C08655                      Compound                               

Name
Aconifine;
Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Formula
C34H47NO12
Exact mass
661.3098
Mol weight
661.7365
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08655  Aconifine
BRITE hierarchy
Other DBs
CAS: 41849-35-8
PubChem: 10848
ChEBI: 2429
ChEMBL: CHEMBL2062833
KNApSAcK: C00001610
3DMET: B02305
NIKKAJI: J38.496H
KCF data Show

ATOM        47
            1   C1z C    26.1601  -16.8405
            2   C1z C    27.0977  -16.0834
            3   C1y C    26.1601  -18.1450
            4   C1y C    25.9327  -14.9761
            5   C1y C    25.0419  -16.1824
            6   C1y C    28.2973  -16.3513
            7   C1x C    26.9871  -14.8605
            8   O1a O    27.8022  -13.4073
            9   C1z C    25.0419  -18.7915
            10  C1y C    27.1384  -18.9195
            11  C1y C    28.3615  -18.6226
            12  N1y N    24.5644  -17.5744
            13  C1x C    23.9063  -16.8405
            14  O2a O    24.6919  -14.8838
            15  C1z C    28.8855  -17.4404
            16  C1y C    28.9262  -15.3032
            17  C1z C    28.1168  -14.3772
            18  C1x C    24.5762  -19.9155
            19  C1y C    23.9063  -18.1450
            20  C1b C    25.5485  -19.9155
            21  O2a O    26.8589  -20.1892
            22  C1b C    23.4405  -16.9279
            23  C1a C    23.2122  -14.2316
            24  C1y C    30.4055  -16.7357
            25  O7a O    30.0095  -18.0868
            26  O7a O    31.1451  -14.2024
            27  C1y C    29.3515  -14.3713
            28  O1a O    28.9505  -12.2617
            29  O1a O    22.7823  -18.7915
            30  O2a O    25.5369  -21.2199
            31  C1a C    27.8256  -21.6984
            32  C1a C    22.3164  -17.5744
            33  O1a O    31.5411  -17.3705
            34  C7a C    30.0095  -19.3855
            35  C7a C    32.2109  -14.8080
            36  O2a O    30.1201  -13.3230
            37  C1a C    24.3195  -21.9949
            38  C1a C    31.1393  -20.0377
            39  O6a O    28.8739  -20.0320
            40  C8y C    33.2649  -14.2024
            41  O6a O    32.2109  -16.0311
            42  C1a C    31.5734  -12.8291
            43  C8x C    34.3190  -14.8080
            44  C8x C    33.2649  -12.9795
            45  C8x C    35.3848  -14.2024
            46  C8x C    34.3190  -12.3679
            47  C8x C    35.3789  -12.9795
BOND        53
            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     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10   11   4 1 #Down
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    9  18 1 #Down
            18    9  19 1
            19    9  20 1 #Up
            20   10  21 1 #Down
            21   12  22 1
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Up
            25   16  26 1 #Down
            26   17  27 1
            27   17  28 1 #Up
            28   19  29 1 #Down
            29   20  30 1
            30   21  31 1
            31   22  32 1
            32   24  33 1 #Down
            33   25  34 1
            34   26  35 1
            35   27  36 1 #Up
            36   30  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   35  41 2
            41   36  42 1
            42   40  43 2
            43   40  44 1
            44   43  45 1
            45   44  46 2
            46   45  47 2
            47   10  11 1
            48   11  15 1
            49   12  18 1
            50   13  19 1
            51   16  17 1
            52   24  27 1
            53   46  47 1

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