KEGG   COMPOUND: C09064Help
Entry
C09064                      Compound                               

Name
Atractyloside
Formula
C30H44O16S2. 2K
Exact mass
802.1345
Mol weight
802.9874
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Others
    C09064  Atractyloside
BRITE hierarchy
Other DBs
CAS: 17754-44-8
PubChem: 11256
ChEBI: 2913
KNApSAcK: C00003405
NIKKAJI: J16.087C
KCF data Show

ATOM        50
            1   O6a O    26.4810  -18.6708
            2   C6a C    27.6046  -17.7706
            3   O6a O    28.7982  -18.6708
            4   C1y C    27.6108  -15.9529
            5   C1z C    31.1839  -13.8917
            6   C1y C    32.4010  -11.8237
            7   C1y C    32.3716  -14.5797
            8   C2y C    33.5971  -12.5090
            9   O1a O    32.7261  -15.9216
            10  C2a C    34.9316  -12.1602
            11  C1y C    30.0030  -13.1934
            12  C1x C    32.3824  -13.2110
            13  C1x C    31.1839  -15.2708
            14  C1z C    28.7977  -13.8801
            15  C1x C    30.0146  -11.8144
            16  C1x C    29.9913  -15.9586
            17  C1y C    28.7918  -15.2660
            18  C1x C    27.6108  -13.1877
            19  C1a C    28.7860  -12.4951
            20  C1x C    31.2072  -11.1395
            21  C1y C    26.4127  -13.8801
            22  C1x C    26.4127  -15.2660
            23  O2a O    25.0792  -13.1243
            24  C1y C    23.7342  -13.8697
            25  C1y C    23.7342  -15.2544
            26  O2x O    22.5287  -13.1760
            27  C1y C    22.5345  -15.9469
            28  O7a O    24.8620  -15.9412
            29  C1y C    21.3363  -13.8684
            30  C1y C    21.3363  -15.2603
            31  O2a O    22.5404  -17.3260
            32  C7a C    24.8563  -17.3143
            33  C1b C    20.1378  -13.1760
            34  O2a O    20.1437  -15.9469
            35  S4a S    21.3654  -18.0419
            36  C1b C    23.6753  -18.0127
            37  O6a O    25.9207  -17.7897
            38  O1a O    20.1261  -11.7910
            39  S4a S    18.9511  -15.2660
            40  O1d O    20.2106  -18.6841
            41  O1d O    20.3019  -17.4418 #-
            42  O1d O    22.5752  -18.7050
            43  C1c C    23.6928  -19.3917
            44  O1d O    17.6929  -14.6906 #-
            45  O1d O    18.9452  -13.8801
            46  O1d O    18.9452  -16.6453
            47  C1a C    22.4991  -20.0958
            48  C1a C    24.8854  -20.0724
            49  Z   K    15.9181  -14.8333 #+
            50  Z   K    18.4538  -18.6368 #+
BOND        52
            1     4   2 1 #Down
            2     8  10 2
            3     1   2 2
            4     5   7 1 #Up
            5     2   3 1
            6     6   8 1 #Up
            7     8   7 1
            8     5  11 1
            9     5  12 1
            10    5  13 1
            11   11  14 1
            12   11  15 1
            13   12   6 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   14  19 1 #Down
            18   15  20 1
            19   17   4 1
            20   18  21 1
            21    4  22 1
            22   21  23 1 #Up
            23   24  23 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1
            32   29  33 1 #Up
            33   30  34 1 #Down
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 2
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   39  44 1
            44   39  45 2
            45   39  46 2
            46   43  47 1
            47   43  48 1
            48    6  20 1
            49   16  17 1
            50   21  22 1
            51   29  30 1
            52    7   9 1 #Down

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