KEGG   COMPOUND: C08698Help
Entry
C08698                      Compound                               

Name
Mesaconitine
Formula
C33H45NO11
Exact mass
631.2993
Mol weight
631.7105
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08698  Mesaconitine
Natural toxins [BR:br08009]
 Phytotoxins
  Terpenoids
   Diterpenoids
    C08698  Mesaconitine
BRITE hierarchy
Other DBs
CAS: 2752-64-9
PubChem: 10891
ChEBI: 6773
ChEMBL: CHEMBL3400310
KNApSAcK: C00001654 C00028576
3DMET: B02339
NIKKAJI: J66.879F
KCF data Show

ATOM        45
            1   C1z C    23.7836  -17.5995
            2   C1y C    23.7895  -18.9032
            3   C1y C    24.7248  -16.8455
            4   C1y C    23.7719  -16.2958
            5   C1y C    22.6613  -16.9506
            6   C1z C    22.6613  -19.5462
            7   C1y C    24.7599  -19.6807
            8   C1y C    25.9232  -17.1143
            9   C1x C    24.6080  -15.6237
            10  C1y C    25.9875  -19.3767
            11  N1y N    22.1878  -18.3302
            12  C1x C    21.5331  -17.5995
            13  O2a O    22.6613  -15.6471
            14  C1x C    22.2051  -20.6685
            15  C1y C    21.5331  -18.8973
            16  C1b C    23.1699  -20.6685
            17  O2a O    24.4851  -21.0833
            18  C1z C    26.5077  -18.1958
            19  C1y C    26.5488  -16.0621
            20  C1z C    25.7420  -15.1385
            21  C1a C    20.5753  -17.6814
            22  C1a C    21.3288  -14.9981
            23  O1a O    20.4047  -19.5462
            24  O2a O    23.1582  -21.9722
            25  C1a C    25.5897  -22.3161
            26  C1y C    28.0218  -17.4943
            27  O7a O    27.6302  -18.8388
            28  O7a O    28.7584  -14.9689
            29  C1y C    26.9638  -15.1325
            30  O1a O    25.7309  -13.9401
            31  C1a C    21.8727  -22.7550
            32  O1a O    29.1619  -18.1315
            33  C7a C    27.6302  -20.1425
            34  C7a C    29.8283  -15.5709
            35  O2a O    27.7355  -13.9520
            36  C1a C    28.7527  -20.7914
            37  O6a O    26.5020  -20.7914
            38  C8y C    30.8864  -14.9630
            39  O6a O    29.8283  -16.7927
            40  C1a C    27.2269  -12.6136
            41  C8x C    31.9386  -15.5709
            42  C8x C    30.8864  -13.7412
            43  C8x C    32.9967  -14.9630
            44  C8x C    31.9386  -13.1275
            45  C8x C    32.9967  -13.7412
BOND        51
            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   24  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   28  34 1
            34   29  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 2
            41   38  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 2
            45    7  10 1
            46   10  18 1
            47   11  14 1
            48   12  15 1
            49   19  20 1
            50   26  29 1
            51   44  45 1

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