KEGG   COMPOUND: C10473
Entry
C10473                      Compound                               
Name
Jionoside B1
Formula
C37H50O20
Exact mass
814.2895
Mol weight
814.7809
Structure
Other DBs
CAS: 120406-37-3
PubChem: 12656
ChEBI: 6090
KNApSAcK: C00002754
3DMET: B03878
NIKKAJI: J2.773.242I
LinkDB
KCF data

ATOM        57
            1   C1y C    27.3617  -20.5849
            2   C1y C    28.5672  -21.2781
            3   C1y C    27.3617  -19.1857
            4   O7a O    26.1506  -21.2664
            5   C1y C    29.7785  -20.5849
            6   O2a O    28.5672  -22.6714
            7   O2x O    28.5730  -18.4856
            8   C1b C    26.1506  -18.4797
            9   C7a C    24.9392  -20.5790
            10  C1y C    29.7844  -19.1916
            11  O1a O    30.9884  -21.2781
            12  C1y C    27.3500  -23.3715
            13  O2a O    26.1506  -17.0807
            14  C2b C    23.7352  -21.2605
            15  O6a O    24.9392  -19.1729
            16  O2a O    30.9884  -18.4856
            17  C1y C    27.3559  -24.7764
            18  O2x O    26.1330  -22.6654
            19  C1y C    24.9334  -16.3745
            20  C2b C    22.5354  -20.5602
            21  C1b C    32.1939  -19.1916
            22  C1y C    26.1389  -25.4696
            23  O1a O    28.5672  -25.4637
            24  C1y C    24.9217  -23.3772
            25  O2x O    24.9275  -14.9754
            26  C1y C    23.7292  -17.0807
            27  C8y C    21.3300  -21.2547
            28  C1b C    33.3993  -18.4856
            29  C1y C    24.9217  -24.7764
            30  O1a O    26.1389  -26.8686
            31  C1a C    23.7047  -22.6714
            32  C1y C    23.7176  -14.2824
            33  C1y C    22.5180  -16.3933
            34  O1a O    23.7352  -18.4797
            35  C8x C    20.1188  -20.5545
            36  C8x C    21.3300  -22.6538
            37  C8y C    34.6105  -19.1916
            38  O1a O    23.7176  -25.4696
            39  C1y C    22.5120  -14.9871
            40  C1b C    23.7047  -12.8959
            41  O1a O    21.3124  -17.0923
            42  C8y C    18.9087  -21.2547
            43  C8x C    20.1188  -23.3527
            44  C8x C    34.6048  -20.5907
            45  C8x C    35.8277  -18.4914
            46  O1a O    21.2950  -14.2941
            47  O1a O    24.9101  -12.1865
            48  C8y C    18.9087  -22.6538
            49  O2a O    17.6976  -20.5545
            50  C8x C    35.8161  -21.2898
            51  C8y C    37.0319  -19.2031
            52  O1a O    17.6976  -23.3527
            53  C1a C    16.4861  -21.2547
            54  C8y C    37.0260  -20.6023
            55  O2a O    38.2374  -21.3014
            56  O1a O    38.3076  -18.4766
            57  C1a C    39.5040  -20.5716
BOND        61
            1     1   3 1
            2     1   4 1 #Down
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 1 #Up
            7     4   9 1
            8     5  10 1
            9     5  11 1 #Down
            10   12   6 1 #Up
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  16 1 #Up
            15   12  17 1
            16   12  18 1
            17   19  13 1 #Up
            18   14  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 1
            24   19  26 1
            25   20  27 1
            26   21  28 1
            27   22  29 1
            28   22  30 1 #Down
            29   24  31 1 #Down
            30   25  32 1
            31   26  33 1
            32   26  34 1 #Down
            33   27  35 1
            34   27  36 2
            35   28  37 1
            36   29  38 1 #Up
            37   32  39 1
            38   32  40 1 #Up
            39   33  41 1 #Up
            40   35  42 2
            41   36  43 1
            42   37  44 1
            43   37  45 2
            44   39  46 1 #Up
            45   40  47 1
            46   42  48 1
            47   42  49 1
            48   44  50 2
            49   45  51 1
            50   48  52 1
            51   49  53 1
            52   50  54 1
            53   54  55 1
            54    7  10 1
            55   24  29 1
            56   33  39 1
            57   43  48 2
            58   51  54 2
            59   51  56 1
            60    1   2 1
            61   55  57 1

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