KEGG   COMPOUND: C08926Help
Entry
C08926                      Compound                               

Name
Avenacin A-1
Formula
C55H83NO21
Exact mass
1093.5458
Mol weight
1094.2416
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Others
    C08926  Avenacin A-1
BRITE hierarchy
Other DBs
CAS: 90547-90-3
PubChem: 11118
ChEBI: 27408
KNApSAcK: C00003502
3DMET: B02531
NIKKAJI: J1.274.931G
KCF data Show

ATOM        77
            1   C1y C    15.7639  -33.3529
            2   O2x O    14.5688  -32.6356
            3   C1y C    15.7511  -34.7650
            4   C1y C    13.3221  -33.3261
            5   C1y C    14.5279  -35.4467
            6   O1a O    16.9462  -35.4748
            7   C1y C    13.3080  -34.7389
            8   C1b C    12.1286  -32.6073
            9   O1a O    14.4998  -36.8457
            10  O1a O    12.0900  -35.4108
            11  O1a O    12.1391  -31.2030
            12  C1y C    20.5570  -30.5137
            13  C1y C    20.5822  -31.9109
            14  O2x O    19.3335  -29.8327
            15  C1y C    19.3877  -32.6290
            16  O2a O    21.8111  -32.5873
            17  C1x C    18.1987  -30.5525
            18  C1y C    18.1658  -31.9571
            19  O1a O    19.4130  -34.0260
            20  C1y C    21.8277  -33.9730
            21  O2a O    16.9735  -32.6692
            22  O2x O    20.6315  -34.7041
            23  C1y C    23.1270  -34.6450
            24  C1y C    20.6568  -36.1010
            25  C1y C    23.0951  -36.0571
            26  O1a O    24.2645  -33.9201
            27  C1y C    21.8884  -36.7727
            28  C1b C    19.4652  -36.8144
            29  O1a O    24.3199  -36.7168
            30  O1a O    21.9135  -38.1697
            31  C1z C    29.1816  -26.0006
            32  C1y C    27.9752  -25.2879
            33  C1z C    29.1699  -27.3884
            34  C1y C    30.3952  -25.3055
            35  O2x O    29.1699  -24.5882
            36  C1x C    26.7629  -25.9701
            37  C1z C    27.9635  -28.0810
            38  C1x C    30.3647  -28.0869
            39  C1a C    29.1524  -28.7820
            40  C1z C    31.5956  -26.0311
            41  C1x C    30.4127  -23.9177
            42  C1y C    26.7629  -27.3637
            43  C1x C    27.9635  -29.4746
            44  C1a C    28.5690  -26.6698
            45  C1y C    31.5770  -27.4118
            46  C1x C    32.8091  -25.3548
            47  C1a C    32.2770  -24.6244
            48  C1z C    31.6248  -23.2368
            49  C1z C    25.5379  -28.0635
            50  C1x C    26.7384  -30.1699
            51  O1a O    32.7786  -28.1173
            52  C1y C    32.8267  -23.9482
            53  C1a C    30.9263  -22.0245
            54  C4a C    32.3153  -22.0138
            55  C1y C    25.5320  -29.4629
            56  C1x C    24.3257  -27.3637
            57  C1a C    25.5263  -26.6571
            58  O7a O    34.0460  -23.2673
            59  C1z C    24.3257  -30.1568
            60  C1x C    23.1064  -28.0635
            61  C7a C    35.2465  -23.9844
            62  C1y C    23.1064  -29.4629
            63  C1b C    24.8488  -31.5187
            64  C1a C    23.6187  -31.5105
            65  C8y C    36.4587  -23.3034
            66  O6a O    35.3035  -25.3909
            67  O2a O    21.9058  -30.1568
            68  C8y C    37.6709  -24.0031
            69  C8x C    36.4587  -21.9038
            70  C8x C    38.8902  -23.3034
            71  N1b N    37.6709  -25.4026
            72  C8x C    37.6769  -21.2159
            73  C8x C    38.8902  -21.9098
            74  C1a C    36.5100  -26.3065
            75  O4a O    31.7393  -20.7539
            76  O1a O    25.9948  -32.3574
            77  O1a O    18.3136  -36.8347
BOND        86
            1    14  17 1
            2    15  18 1
            3    15  19 1 #Up
            4    20  16 1 #Up
            5    18  21 1 #Up
            6    20  22 1
            7    20  23 1
            8    22  24 1
            9    23  25 1
            10   23  26 1 #Down
            11   24  27 1
            12   24  28 1 #Up
            13   25  29 1 #Up
            14   27  30 1 #Down
            15   17  18 1
            16   25  27 1
            17    5   9 1 #Up
            18    7  10 1 #Down
            19    8  11 1
            20    5   7 1
            21    1   2 1
            22    1   3 1
            23    2   4 1
            24    3   5 1
            25    3   6 1 #Down
            26    4   7 1
            27    4   8 1 #Up
            28   12  13 1
            29   12  14 1
            30   13  15 1
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38   33  39 1 #Down
            39   34  40 1
            40   34  41 1
            41   36  42 1
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1
            48   42  49 1
            49   43  50 1
            50   45  51 1 #Up
            51   46  52 1
            52   48  53 1 #Down
            53   48  54 1 #Up
            54   49  55 1
            55   49  56 1
            56   49  57 1 #Up
            57   52  58 1 #Up
            58   55  59 1
            59   56  60 1
            60   58  61 1
            61   59  62 1
            62   59  63 1 #Down
            63   59  64 1 #Up
            64   61  65 1
            65   61  66 2
            66   62  67 1 #Up
            67   65  68 1
            68   65  69 2
            69   68  70 2
            70   68  71 1
            71   69  72 1
            72   70  73 1
            73   71  74 1
            74   32  35 1 #Up
            75   37  42 1
            76   40  45 1
            77   48  52 1
            78   50  55 1
            79   60  62 1
            80   72  73 2
            81   12  67 1 #Up
            82    1  21 1 #Up
            83   13  16 1 #Down
            84   54  75 2
            85   63  76 1
            86   28  77 1

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