KEGG   COMPOUND: C08900Help
Entry
C08900                      Compound                               

Name
Gitonin
Formula
C50H82O23
Exact mass
1050.5247
Mol weight
1051.1723
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Spirostan
    C08900  Gitonin
BRITE hierarchy
Other DBs
CAS: 39937-47-8
PubChem: 11093
ChEBI: 5364
ChEMBL: CHEMBL1971976
KNApSAcK: C00003578
3DMET: B02508
NIKKAJI: J674.592J
KCF data Show

ATOM        73
            1   C1y C    23.0614  -23.1635
            2   O2x O    23.0214  -24.5114
            3   C1y C    24.2794  -22.5239
            4   C1y C    24.1719  -25.2349
            5   C1y C    25.4250  -23.2393
            6   O1a O    24.3299  -21.1565
            7   C1y C    25.4389  -24.5963
            8   C1b C    24.1362  -26.6018
            9   O1a O    26.6368  -22.6007
            10  O1a O    26.5270  -25.3198
            11  C1y C    19.6636  -19.6929
            12  C1y C    19.6996  -21.0653
            13  O2x O    18.4904  -18.9929
            14  C1y C    18.4428  -21.7333
            15  O2a O    20.8243  -21.7789
            16  C1y C    17.2972  -19.6497
            17  O2a O    18.4188  -23.0856
            18  C1y C    17.2808  -21.0269
            19  C1b C    16.1323  -18.9623
            20  C1y C    17.2196  -23.7818
            21  O1a O    16.0884  -21.6857
            22  O1a O    16.1379  -17.5923
            23  C1y C    17.2020  -25.1521
            24  O2x O    16.0359  -23.0758
            25  C1y C    15.9954  -25.8122
            26  O1a O    18.3611  -25.8534
            27  C1x C    14.8571  -23.7527
            28  C1y C    14.8364  -25.1113
            29  O1a O    15.9697  -27.1735
            30  O1a O    13.6380  -25.7707
            31  C1y C    24.3802  -16.9517
            32  O2x O    23.2127  -16.2731
            33  C1y C    24.3895  -18.3182
            34  C1y C    22.0367  -16.9568
            35  C1y C    23.2248  -18.9938
            36  O1a O    25.5863  -18.9951
            37  C1y C    22.0411  -18.3202
            38  C1b C    20.8587  -16.2853
            39  O1a O    23.2290  -20.3573
            40  O2a O    20.8651  -19.0149
            41  O1a O    20.8575  -14.9167
            42  C1z C    32.5886  -12.2122
            43  C1y C    33.8524  -11.5546
            44  C1y C    32.6526  -13.5830
            45  C1x C    31.4894  -11.5430
            46  C1a C    32.6586  -10.8545
            47  C1y C    35.0207  -12.2427
            48  C1y C    33.8524  -10.1969
            49  C1y C    31.4648  -14.2467
            50  C1x C    34.9902  -13.5947
            51  C1x C    30.3142  -12.2006
            52  O2x O    36.1968  -11.5735
            53  C1z C    36.1968  -10.1969
            54  C1a C    32.8776   -9.2348
            55  C1y C    30.2955  -13.5584
            56  C1x C    31.4648  -15.6102
            57  C1x C    37.3722  -10.8850
            58  O2x O    36.1968   -8.8448
            59  C1z C    29.1145  -14.2337
            60  C1x C    30.2838  -16.2797
            61  C1x C    38.5400  -10.2027
            62  C1x C    37.3722   -8.1638
            63  C1y C    29.1088  -15.5856
            64  C1x C    27.9452  -13.5527
            65  C1a C    29.1028  -12.8759
            66  C1y C    38.5531   -8.8448
            67  C1x C    27.9452  -16.2737
            68  C1y C    26.7515  -14.2337
            69  C1a C    39.7225   -8.1697
            70  C1y C    26.7515  -15.5856
            71  O1a O    25.5891  -13.5527
            72  O2a O    25.5891  -16.2737
            73  O1a O    22.9220  -27.2621
BOND        82
            1    24  27 1
            2    25  28 1
            3    25  29 1 #Up
            4    28  30 1 #Down
            5    16  18 1
            6    27  28 1
            7    11  12 1
            8    11  13 1
            9    12  14 1
            10   12  15 1 #Down
            11   13  16 1
            12   14  17 1 #Up
            13   14  18 1
            14   16  19 1 #Up
            15   20  17 1 #Up
            16    7  10 1 #Up
            17    5   7 1
            18    1   2 1
            19    1   3 1
            20    2   4 1
            21    3   5 1
            22    3   6 1 #Down
            23    4   7 1
            24    4   8 1 #Up
            25    5   9 1 #Up
            26   18  21 1 #Down
            27   19  22 1
            28   20  23 1
            29   20  24 1
            30   23  25 1
            31   33  35 1
            32   33  36 1 #Down
            33   34  37 1
            34   34  38 1 #Up
            35   35  39 1 #Up
            36   37  40 1 #Up
            37   38  41 1
            38   35  37 1
            39   31  32 1
            40   31  33 1
            41   32  34 1
            42   42  43 1
            43   42  44 1
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1
            47   43  48 1
            48   44  49 1
            49   44  50 1
            50   45  51 1
            51   47  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   49  56 1
            56   53  57 1
            57   53  58 1 #Down
            58   55  59 1
            59   56  60 1
            60   57  61 1
            61   58  62 1
            62   59  63 1
            63   59  64 1
            64   59  65 1 #Up
            65   61  66 1
            66   63  67 1
            67   64  68 1
            68   66  69 1 #Down
            69   67  70 1
            70   68  71 1 #Down
            71   70  72 1 #Up
            72   47  50 1
            73   51  55 1
            74   52  53 1
            75   60  63 1
            76   62  66 1
            77   68  70 1
            78   31  72 1 #Up
            79   11  40 1 #Up
            80    1  15 1 #Up
            81   23  26 1 #Down
            82    8  73 1

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