KEGG   COMPOUND: C08961
Entry
C08961                      Compound                               
Name
Notoginsenoside R1
Formula
C47H80O18
Exact mass
932.5345
Mol weight
933.1273
Structure
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0106 C30 isoprenoids (triterpenes)
    PR010608 Dammarane triterpenoids
     C08961  Notoginsenoside R1
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Dammarenes
    C08961  Notoginsenoside R1
Other DBs
CAS: 80418-24-2
PubChem: 11153
ChEBI: 77149
KNApSAcK: C00003535
3DMET: B02563
NIKKAJI: J646.563C J850.095I
KCF data

ATOM        65
            1   C1y C    23.9352  -12.8168
            2   O2x O    25.1393  -12.1283
            3   C1y C    22.7372  -12.1095
            4   C1y C    25.1640  -10.7468
            5   C1y C    22.7499  -10.7205
            6   O1a O    21.5272  -12.7992
            7   C1y C    23.9599  -10.0427
            8   C1b C    26.3493  -10.0688
            9   O1a O    21.5519  -10.0237
            10  O1a O    23.9599   -8.6764
            11  C1y C    20.3509  -19.0271
            12  C1z C    21.5490  -19.7271
            13  C1z C    19.0896  -19.7214
            14  C1x C    20.3696  -17.6428
            15  C1z C    22.7414  -19.0505
            16  C1x C    21.5490  -21.1170
            17  C1a C    22.1673  -18.3315
            18  C1y C    19.1410  -21.1053
            19  C1x C    17.9486  -19.0271
            20  C1a C    19.1352  -18.3256
            21  C1y C    21.5607  -16.9603
            22  C1y C    22.7531  -17.6605
            23  C1x C    25.1249  -19.0691
            24  C1a C    22.7357  -20.4287
            25  C1y C    20.3449  -21.8126
            26  C1z C    17.9486  -21.7999
            27  C1x C    16.7387  -19.7214
            28  O1a O    21.5607  -15.5645
            29  C1y C    23.9571  -16.9837
            30  C1x C    25.1495  -17.6908
            31  O2a O    20.3275  -23.1897
            32  C1y C    16.7387  -21.1053
            33  C1a C    17.2486  -22.9979
            34  C1a C    18.5771  -23.0716
            35  C1d C    23.9513  -15.6065
            36  C1y C    20.3158  -24.5853
            37  O1a O    15.5477  -21.7999
            38  O2a O    23.9454  -14.2166
            39  C1b C    25.1378  -14.9109
            40  C1a C    22.7414  -14.4968
            41  C1y C    21.5373  -25.2623
            42  O2x O    19.1236  -25.2926
            43  C1b C    26.3478  -15.6007
            44  O2a O    22.7169  -24.5620
            45  C1y C    21.5433  -26.6522
            46  C1y C    19.1410  -26.6826
            47  C2b C    27.5458  -14.8992
            48  C1y C    23.9396  -25.2506
            49  C1y C    20.3509  -27.3652
            50  O1a O    22.7590  -27.3347
            51  C1b C    17.9486  -27.3828
            52  C2c C    28.7370  -15.5879
            53  C1y C    25.1378  -24.5679
            54  O2x O    23.9396  -26.6346
            55  O1a O    20.3696  -28.7610
            56  C1a C    29.9352  -14.8992
            57  C1a C    28.8011  -16.9777
            58  C1y C    26.3290  -25.2564
            59  C1x C    25.1378  -27.3231
            60  C1y C    26.3231  -26.6405
            61  O1a O    27.5272  -24.5679
            62  O1a O    27.5272  -27.3290
            63  O1a O    16.7338  -26.6933
            64  O1a O    27.5563  -10.7720
            65  O1a O    25.1420  -23.1709
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     1   2 1
            8    11  12 1
            9    11  13 1
            10   11  14 1
            11   12  15 1
            12   12  16 1
            13   12  17 1 #Up
            14   13  18 1
            15   13  19 1
            16   13  20 1 #Up
            17   14  21 1
            18   15  22 1
            19   15  23 1
            20   15  24 1 #Down
            21   16  25 1
            22   18  26 1
            23   19  27 1
            24   21  28 1 #Up
            25   22  29 1
            26   23  30 1
            27   25  31 1 #Down
            28   26  32 1
            29   26  33 1
            30   26  34 1
            31   29  35 1
            32   36  31 1 #Up
            33   32  37 1 #Up
            34   35  38 1 #Up
            35   35  39 1
            36   35  40 1 #Down
            37   36  41 1
            38   36  42 1
            39   39  43 1
            40   41  44 1 #Down
            41   41  45 1
            42   42  46 1
            43   43  47 1
            44   48  44 1 #Up
            45   45  49 1
            46   45  50 1 #Up
            47   46  51 1 #Up
            48   47  52 2
            49   48  53 1
            50   48  54 1
            51   49  55 1 #Down
            52   52  56 1
            53   52  57 1
            54   53  58 1
            55   54  59 1
            56   58  60 1
            57   58  61 1 #Up
            58   60  62 1 #Down
            59   18  25 1
            60   21  22 1
            61   27  32 1
            62   29  30 1
            63   46  49 1
            64   59  60 1
            65    1   3 1
            66    1  38 1 #Up
            67    2   4 1
            68   51  63 1
            69    8  64 1
            70    3   5 1
            71   53  65 1 #Down

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