KEGG   COMPOUND: C08989
Entry
C08989                      Compound                               
Name
Virgaureasaponin I
Formula
C59H96O27
Exact mass
1236.6139
Mol weight
1237.3773
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Others
    C08989  Virgaureasaponin I
Other DBs
CAS: 112515-98-7
PubChem: 11181
ChEBI: 9996
KNApSAcK: C00003559
3DMET: B05302
NIKKAJI: J825.442G
LinkDB
KCF data

ATOM        86
            1   C1y C    27.7868  -23.0175
            2   C1y C    28.9969  -22.3149
            3   O2x O    27.8009  -24.4266
            4   O2a O    28.9766  -20.9169
            5   C1y C    30.2136  -22.9972
            6   C1y C    29.0209  -25.1030
            7   C1y C    28.9544  -19.5098
            8   C1y C    30.2253  -24.3987
            9   O1a O    31.4215  -22.2868
            10  C1a C    29.0380  -26.5071
            11  C1y C    30.1380  -18.7641
            12  O2x O    27.7175  -18.8375
            13  O1a O    31.4442  -25.0889
            14  C1y C    30.1719  -17.3558
            15  O1a O    31.3848  -19.4191
            16  C1y C    27.7365  -17.4435
            17  C1y C    28.8676  -16.6930
            18  O1a O    31.2915  -16.6135
            19  C1a C    26.4267  -16.7762
            20  O2a O    28.8199  -15.2929
            21  C1y C    30.0198  -14.5564
            22  C1y C    30.0536  -13.1480
            23  O2x O    31.2428  -15.2276
            24  C1y C    31.1749  -12.4295
            25  O1a O    28.7495  -12.4854
            26  C1x C    32.4324  -14.4854
            27  O2a O    31.1387  -11.0211
            28  C1y C    32.3928  -13.0832
            29  C1y C    32.3305  -10.2869
            30  O1a O    33.5990  -12.3500
            31  C1y C    32.3609   -8.8848
            32  O2x O    33.5675  -10.9592
            33  C1y C    33.4981   -8.1375
            34  O1a O    31.0505   -8.2184
            35  C1y C    34.7571  -10.2170
            36  C1y C    34.7928   -8.8177
            37  O1a O    33.4460   -6.7431
            38  C1a C    35.9882  -10.8859
            39  O1a O    35.9174   -8.0783
            40  C1z C    24.1764  -22.3354
            41  C1y C    23.0646  -21.6355
            42  C1y C    24.1705  -23.7360
            43  C1x C    25.4027  -21.6660
            44  C2y C    21.7752  -22.3036
            45  C1x C    23.0132  -20.2408
            46  C1x C    22.9699  -24.4310
            47  C1x C    25.4215  -20.2711
            48  C1z C    21.7623  -23.7113
            49  C2x C    20.5746  -21.6098
            50  C1z C    24.2338  -19.5585
            51  C1z C    20.5431  -24.4053
            52  C1a C    21.7378  -25.1064
            53  C1x C    19.2911  -22.2919
            54  C1a C    24.9147  -18.3391
            55  C1a C    23.5141  -18.3391
            56  C1y C    19.3425  -23.6927
            57  C1x C    20.5431  -25.8130
            58  C1a C    21.1601  -23.0687
            59  C1z C    18.1160  -24.3938
            60  C1x C    19.3296  -26.5011
            61  C1y C    18.1103  -25.7942
            62  C1x C    16.9027  -23.6927
            63  C1a C    18.1103  -22.9987
            64  C1z C    16.9027  -26.5011
            65  C1y C    15.6833  -24.3938
            66  C1y C    15.6833  -25.7942
            67  C1b C    17.3996  -27.8455
            68  C1a C    16.2028  -27.7147
            69  O1a O    14.4699  -23.6927
            70  O2a O    14.4694  -26.4992
            71  C1y C    13.2462  -27.1993
            72  O2x O    12.0282  -26.5078
            73  C1y C    13.2554  -28.5924
            74  C1y C    10.8831  -27.2060
            75  C1y C    12.0478  -29.3031
            76  O1a O    14.4670  -29.2952
            77  C1y C    10.8271  -28.6021
            78  C1b C     9.5982  -26.5083
            79  O1a O    12.0395  -30.7009
            80  O1a O     9.6153  -29.3086
            81  O1a O     9.5972  -25.1131
            82  C7a C    25.3755  -23.0246
            83  O7a O    26.5812  -22.3266
            84  O1a O    24.1627  -25.1257
            85  O6a O    25.3777  -24.4207
            86  O1a O    18.7300  -28.4073
BOND        95
            1     5   8 1
            2     5   9 1 #Up
            3     6  10 1 #Up
            4     7  11 1
            5     7  12 1
            6     8  13 1 #Up
            7    11  14 1
            8    11  15 1 #Up
            9    12  16 1
            10   14  17 1
            11   14  18 1 #Up
            12   16  19 1 #Up
            13   17  20 1 #Down
            14   21  20 1 #Up
            15   21  22 1
            16   21  23 1
            17   22  24 1
            18   22  25 1 #Down
            19   23  26 1
            20   24  27 1 #Up
            21   24  28 1
            22   29  27 1 #Up
            23   28  30 1 #Down
            24   29  31 1
            25   29  32 1
            26   31  33 1
            27   31  34 1 #Down
            28   32  35 1
            29   33  36 1
            30   33  37 1 #Down
            31   35  38 1 #Down
            32   36  39 1 #Up
            33    6   8 1
            34   16  17 1
            35   26  28 1
            36   35  36 1
            37    1   2 1
            38   40  41 1
            39   40  42 1
            40   40  43 1
            41   41  44 1
            42   41  45 1
            43   42  46 1
            44   43  47 1
            45   44  48 1
            46   44  49 2
            47   45  50 1
            48   48  51 1
            49   48  52 1 #Down
            50   49  53 1
            51   50  54 1
            52   50  55 1
            53   51  56 1
            54   51  57 1
            55   51  58 1 #Up
            56   56  59 1
            57   57  60 1
            58   59  61 1
            59   59  62 1
            60   59  63 1 #Up
            61   61  64 1
            62   62  65 1
            63   64  66 1
            64   64  67 1 #Down
            65   64  68 1 #Up
            66   65  69 1 #Up
            67   66  70 1 #Up
            68   71  70 1 #Up
            69   71  72 1
            70   71  73 1
            71   72  74 1
            72   73  75 1
            73   73  76 1 #Down
            74   74  77 1
            75   74  78 1 #Up
            76   75  79 1 #Up
            77   77  80 1 #Down
            78   78  81 1
            79   46  48 1
            80   47  50 1
            81   53  56 1
            82   60  61 1
            83   65  66 1
            84   75  77 1
            85    1   3 1
            86   82  40 1
            87    2   4 1 #Down
            88   82  83 1
            89    1  83 1 #Up
            90    2   5 1
            91   42  84 1 #Down
            92    3   6 1
            93   82  85 2
            94    7   4 1 #Down
            95   67  86 1

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