KEGG   COMPOUND: C08904Help
Entry
C08904                      Compound                               

Name
Officinalisnin I
Formula
C45H76O19
Exact mass
920.4981
Mol weight
921.0735
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Furostan
    C08904  Officinalisnin I
BRITE hierarchy
Other DBs
CAS: 57944-18-0
PubChem: 11096
ChEBI: 7730
KNApSAcK: C00003582
3DMET: B02511
NIKKAJI: J2.767.298A
KCF data Show

ATOM        64
            1   C1y C    19.4992  -21.4942
            2   O2x O    19.5473  -22.8630
            3   C1y C    20.7631  -20.8297
            4   C1y C    20.7300  -23.5618
            5   C1y C    21.8807  -21.5109
            6   O1a O    20.7820  -19.4555
            7   C1y C    21.9319  -22.8996
            8   C1b C    20.7082  -24.9310
            9   O1a O    23.1464  -20.8522
            10  O1a O    23.1069  -23.6094
            11  C1y C    36.2949  -11.9212
            12  O2x O    36.2493  -13.2877
            13  C1y C    37.4016  -11.2168
            14  C1y C    37.4509  -13.9496
            15  C1y C    38.6661  -11.8721
            16  O1a O    37.3772   -9.8505
            17  C1y C    38.6265  -13.2513
            18  C1b C    37.4685  -15.3219
            19  O1a O    39.7660  -11.1677
            20  O1a O    39.8208  -13.9064
            21  O1a O    36.2740  -16.0320
            22  C1y C    17.1637  -18.7428
            23  C1y C    17.1661  -20.1184
            24  O2x O    15.9852  -18.0655
            25  O2a O    18.3644  -20.7991
            26  C1y C    15.9867  -20.8082
            27  C1y C    14.8029  -18.7602
            28  C1y C    14.7970  -20.1243
            29  O1a O    15.9891  -22.1838
            30  C1b C    13.5983  -18.0762
            31  O1a O    13.6176  -20.8143
            32  O1a O    13.5910  -16.6975
            33  C1z C    25.4502  -13.9755
            34  C1y C    25.4955  -15.3418
            35  C1y C    26.7030  -13.3016
            36  C1x C    24.3315  -13.2772
            37  C1a C    25.5014  -12.6031
            38  C1y C    24.3198  -16.0156
            39  C1x C    27.8611  -15.2964
            40  C1y C    27.8274  -13.9999
            41  C1y C    26.6388  -11.9993
            42  C1x C    23.1432  -13.9567
            43  C1y C    23.1432  -15.3171
            44  C1x C    24.3198  -17.3880
            45  O2x O    29.0671  -13.3075
            46  C1z C    29.0671  -11.9412
            47  C1a C    25.7342  -10.9549
            48  C1z C    21.9428  -16.0098
            49  C1x C    23.1256  -18.0616
            50  C1b C    30.2687  -11.2426
            51  O1a O    29.0671  -10.5630
            52  C1y C    21.9428  -17.3692
            53  C1x C    20.7600  -15.3171
            54  C1a C    21.9428  -14.6376
            55  C1b C    31.4443  -11.9293
            56  C1x C    20.7600  -18.0558
            57  C1x C    19.5656  -16.0098
            58  C1c C    32.6327  -11.2426
            59  C1y C    19.5656  -17.3692
            60  C1b C    33.8155  -11.9293
            61  C1a C    32.6327   -9.8705
            62  O2a O    18.3771  -18.0558
            63  O2a O    35.0186  -11.2299
            64  O1a O    19.4876  -25.6101
BOND        71
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Down
            6     5   7 1
            7    11  12 1
            8    11  13 1
            9    12  14 1
            10   13  15 1
            11   13  16 1 #Down
            12   14  17 1
            13   14  18 1 #Up
            14   15  19 1 #Up
            15   17  20 1 #Down
            16   18  21 1
            17   15  17 1
            18    1   2 1
            19    1   3 1
            20   22  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   23  26 1
            24   24  27 1
            25   26  28 1
            26   26  29 1 #Up
            27   27  30 1 #Up
            28   28  31 1 #Down
            29   30  32 1
            30   27  28 1
            31   33  34 1
            32   33  35 1
            33   33  36 1
            34   33  37 1 #Up
            35   34  38 1
            36   34  39 1
            37   35  40 1
            38   35  41 1
            39   36  42 1
            40   38  43 1
            41   38  44 1
            42   40  45 1
            43   41  46 1
            44   41  47 1 #Down
            45   43  48 1
            46   44  49 1
            47   46  50 1
            48   46  51 1 #Down
            49   48  52 1
            50   48  53 1
            51   48  54 1 #Up
            52   50  55 1
            53   52  56 1
            54   53  57 1
            55   55  58 1
            56   56  59 1
            57   58  60 1
            58   58  61 1 #Up
            59   59  62 1 #Up
            60   39  40 1
            61   42  43 1
            62   45  46 1
            63   49  52 1
            64   57  59 1
            65   22  62 1 #Up
            66    2   4 1
            67   60  63 1
            68   11  63 1 #Up
            69    1  25 1 #Up
            70    3   5 1
            71    8  64 1

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