KEGG   COMPOUND: C08661Help
Entry
C08661                      Compound                               

Name
Avadharidine;
Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Formula
C36H51N3O10
Exact mass
685.3574
Mol weight
685.8042
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived by amination reactions
   Terpenoid alkaloids
    C08661  Avadharidine
BRITE hierarchy
Other DBs
CAS: 
509-16-0
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        49
            1   C1z C    28.0341  -15.8052
            2   C1y C    28.0341  -17.1512
            3   C1y C    28.0225  -14.4069
            4   C1y C    28.9955  -15.0361
            5   C1y C    26.8864  -15.1470
            6   C1z C    26.8864  -17.8094
            7   C1y C    29.0420  -17.9434
            8   C1z C    30.3006  -17.6347
            9   N1y N    26.4028  -16.5627
            10  C1y C    30.2306  -15.3217
            11  C1x C    28.8847  -13.7777
            12  C1x C    25.7270  -15.8052
            13  O2a O    26.8864  -13.8069
            14  C1x C    26.4086  -18.9631
            15  C1x C    25.7270  -17.1452
            16  C1b C    27.3990  -18.9631
            17  O2a O    28.7507  -19.2427
            18  C1z C    30.8249  -16.4170
            19  O1a O    31.0871  -18.7068
            20  C1b C    25.1909  -15.8635
            21  C1y C    30.8772  -14.2379
            22  C1y C    30.0383  -13.2884
            23  C1a C    25.7327  -13.1427
            24  O7a O    27.3933  -20.2972
            25  C1a C    30.0211  -20.2099
            26  C1x C    32.3862  -15.7003
            27  O1a O    31.9785  -17.0812
            28  C1a C    23.9907  -16.5627
            29  O2a O    33.1379  -13.1078
            30  C1y C    31.2968  -13.2825
            31  C7a C    26.3619  -20.8857
            32  C1a C    34.2274  -13.7311
            33  O2a O    32.0949  -12.0704
            34  C8y C    26.3562  -22.0801
            35  O6a O    25.3308  -20.2855
            36  C1a C    31.4247  -10.7827
            37  C8y C    25.3249  -22.6627
            38  C8x C    27.3757  -22.6743
            39  N1b N    24.2994  -22.0627
            40  C8x C    25.3132  -23.8454
            41  C8x C    27.3699  -23.8629
            42  C5a C    23.2683  -22.6452
            43  C8x C    26.3386  -24.4572
            44  C1b C    22.2486  -22.0568
            45  O5a O    23.2624  -23.8221
            46  C1b C    21.2291  -22.6393
            47  C5a C    20.2094  -22.0451
            48  N1a N    19.1899  -22.6336
            49  O5a O    20.2037  -20.8624
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    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 1
            44   42  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49    7   8 1
            50    9  14 1
            51   10  18 1
            52   12  15 1
            53   21  22 1
            54   26  30 1
            55   41  43 1

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