KEGG   COMPOUND: C17831
Entry
C17831                      Compound                               
Name
Jujuboside A
Formula
C58H94O26
Exact mass
1206.6033
Mol weight
1207.3514
Structure
Other DBs
CAS: 55466-04-1
PubChem: 163311838
ChEBI: 177582
KCF data

ATOM        84
            1   C1x C    23.3874  -10.3605
            2   C1y C    23.3874  -11.7414
            3   C1z C    24.5611  -12.4319
            4   C1z C    25.7349  -11.7414
            5   C1y C    25.7349  -10.3605
            6   C1x C    24.5611   -9.6700
            7   C1z C    22.2136  -12.4319
            8   C1y C    22.2136  -13.8128
            9   C1x C    23.3874  -14.5032
            10  C1x C    24.5611  -13.8128
            11  C1x C    20.9708  -11.7414
            12  C1x C    19.7970  -12.4319
            13  C1y C    19.7970  -13.8128
            14  C1z C    20.9708  -14.5032
            15  C1x C    28.1516  -11.7414
            16  C1z C    28.1516  -10.3605
            17  C1y C    27.0478   -9.6700
            18  C1a C    20.4184  -15.8151
            19  C1a C    21.5231  -15.8151
            20  C1a C    22.2136  -11.0510
            21  C1a C    24.5611  -11.3272
            22  O2a O    18.6233  -14.5032
            23  C1y C    17.4494  -15.1937
            24  O2x O    16.2066  -14.5032
            25  C1x C    15.0328  -15.1247
            26  C1y C    15.0328  -16.5056
            27  C1y C    16.2066  -17.1961
            28  C1y C    17.4494  -16.5747
            29  O2a O    18.6233  -17.1961
            30  O2a O    16.2066  -18.5769
            31  O1a O    13.7900  -17.2651
            32  C1y C    15.0328  -19.2674
            33  O2x O    13.8591  -18.5769
            34  C1y C    12.6853  -19.2674
            35  C1y C    12.6853  -20.6484
            36  C1y C    13.8591  -21.3388
            37  C1y C    15.0328  -20.6484
            38  C1y C    19.7970  -17.8865
            39  C1y C    19.7970  -19.2674
            40  C1y C    20.9708  -19.9579
            41  C1y C    22.1446  -19.2674
            42  C1y C    22.1446  -17.8865
            43  O2x O    20.9708  -17.1961
            44  C1b C    11.5115  -18.5769
            45  O1a O    13.8591  -22.7197
            46  O1a O    11.5115  -21.3388
            47  O2a O    16.2756  -21.3388
            48  C1y C    17.4494  -22.0293
            49  C1y C    17.4494  -23.4102
            50  C1y C    18.6233  -24.1006
            51  C1y C    19.7970  -23.4102
            52  C1x C    19.7970  -22.0293
            53  O2x O    18.6233  -21.3388
            54  O1a O    18.6233  -25.4816
            55  O1a O    16.2756  -24.1006
            56  O1a O    20.9708  -24.1006
            57  O1a O    18.6233  -19.9579
            58  O1a O    20.9708  -21.3388
            59  C1a C    23.3184  -17.2651
            60  O1a O    23.3184  -19.9579
            61  O2a O    10.3377  -19.2674
            62  O2x O    29.3530   -9.6798
            63  C1y C    29.2952   -8.2988
            64  C1x C    28.1906   -7.6085
            65  C1z C    26.9890   -8.2891
            66  C1a C    26.9890   -6.9082
            67  O1a O    25.7931   -7.5987
            68  C2b C    30.5926   -7.6028
            69  C2c C    31.7468   -8.3182
            70  C1a C    32.9719   -7.6613
            71  C1a C    31.7734   -9.6695
            72  O2x O    29.2783  -11.1891
            73  C1x C    27.6213  -12.9151
            74  C1y C     9.1419  -19.9579
            75  O2x O     7.9626  -19.2769
            76  C1y C     6.7666  -19.9673
            77  C1y C     6.7664  -21.3482
            78  C1y C     7.9457  -22.0292
            79  C1y C     9.1417  -21.3388
            80  C1b C     5.5522  -19.2659
            81  O1a O     7.9455  -23.4100
            82  O1a O     5.5603  -22.0445
            83  O1a O    10.3540  -22.0392
            84  O1a O     4.3717  -19.9475
BOND        94
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20    5  17 1
            21   14  18 1
            22   14  19 1
            23    7  20 1 #Up
            24    3  21 1 #Up
            25   13  22 1 #Up
            26   23  22 1 #Up
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   28  29 1 #Down
            34   27  30 1 #Up
            35   26  31 1 #Up
            36   32  30 1 #Up
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   32  37 1
            43   38  29 1 #Down
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   34  44 1 #Up
            51   36  45 1 #Up
            52   35  46 1 #Down
            53   37  47 1 #Down
            54   48  47 1 #Down
            55   48  49 1
            56   49  50 1
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   48  53 1
            61   50  54 1 #Down
            62   49  55 1 #Up
            63   51  56 1 #Up
            64   39  57 1 #Up
            65   40  58 1 #Up
            66   42  59 1 #Up
            67   41  60 1 #Down
            68   44  61 1
            69   16  62 1
            70   62  63 1
            71   63  64 1
            72   64  65 1
            73   17  65 1
            74   65  66 1
            75   65  67 1 #Up
            76   63  68 1 #Down
            77   68  69 2
            78   69  70 1
            79   69  71 1
            80   16  72 1 #Down
            81    4  73 1 #Down
            82   73  72 1
            83   74  61 1 #Up
            84   74  75 1
            85   75  76 1
            86   76  77 1
            87   77  78 1
            88   78  79 1
            89   74  79 1
            90   76  80 1 #Up
            91   78  81 1 #Up
            92   77  82 1 #Down
            93   79  83 1 #Down
            94   80  84 1

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