KEGG   COMPOUND: C08856
Entry
C08856                      Compound                               
Name
Thevetin B
Formula
C42H66O18
Exact mass
858.4249
Mol weight
858.9626
Structure
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C08856  Thevetin B
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C08856  Thevetin B
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C08856  Thevetin B
Other DBs
CAS: 27127-79-3
PubChem: 11049
ChEBI: 27511
LIPIDMAPS: LMST01120011
3DMET: B02465
NIKKAJI: J17.336C
KCF data

ATOM        60
            1   C1y C    17.3306  -22.3549
            2   O2x O    16.1246  -21.6567
            3   C1y C    14.9135  -22.3581
            4   C1y C    14.9154  -23.7507
            5   C1y C    16.1283  -24.4419
            6   C1y C    17.3324  -23.7474
            7   C1y C    25.8155  -19.9373
            8   O2a O    24.5095  -20.9704
            9   C1y C    27.0111  -20.6318
            10  C1y C    25.8155  -18.5494
            11  C1y C    23.3304  -21.6696
            12  C1y C    28.2005  -19.9373
            13  O2a O    27.0111  -22.0140
            14  O2x O    27.0111  -17.8678
            15  C1a C    24.6204  -17.8678
            16  O2x O    22.1410  -20.9763
            17  C1y C    23.3304  -23.0516
            18  C1y C    28.2005  -18.5494
            19  O1a O    29.4073  -20.6318
            20  C1y C    20.9398  -21.6696
            21  C1y C    22.1410  -23.7403
            22  O1a O    24.5329  -23.7403
            23  O2a O    29.4073  -17.8678
            24  C1y C    20.9398  -23.0516
            25  C1b C    19.7387  -20.9763
            26  O1a O    22.1410  -25.1224
            27  O1a O    19.7387  -23.5303
            28  O2a O    18.5435  -21.6696
            29  O1a O    16.1176  -25.8248
            30  C1b C    13.7056  -21.6567
            31  O1a O    18.5357  -24.5770
            32  O1a O    13.7139  -24.4435
            33  O1a O    12.5034  -22.3549
            34  C1a C    25.8088  -22.7051
            35  C1z C    36.5759  -15.1206
            36  C1y C    35.3750  -15.8024
            37  C1z C    36.5876  -13.7443
            38  C1x C    39.0192  -15.1440
            39  O1a O    36.5644  -16.4911
            40  C1y C    34.1912  -15.1030
            41  C1x C    35.3750  -17.1785
            42  C1y C    37.7887  -13.0732
            43  C1x C    35.3982  -13.0439
            44  C1a C    36.5819  -12.3623
            45  C1x C    38.9666  -13.7794
            46  C1z C    32.9947  -15.7907
            47  C1x C    34.1388  -13.7269
            48  C1x C    34.1854  -17.8673
            49  C2y C    37.8004  -11.6969
            50  C1y C    32.9960  -17.1728
            51  C1x C    31.7936  -15.1030
            52  C1a C    32.9901  -14.4026
            53  C1x C    37.3743  -10.3907
            54  C2x C    39.1826  -11.6912
            55  C1x C    31.7936  -17.8615
            56  C1x C    30.6042  -15.7907
            57  O7x O    38.4950   -9.5806
            58  C7x C    39.5971  -10.3907
            59  C1y C    30.6042  -17.1728
            60  O6a O    40.9148   -9.9659
BOND        67
            1     6  31 1 #Down
            2     4   5 1
            3     4  32 1 #Down
            4     5   6 1
            5    30  33 1
            6     6   1 1
            7    13  34 1
            8     7   8 1 #Up
            9     7   9 1
            10    7  10 1
            11   11   8 1 #Up
            12    9  12 1
            13    9  13 1 #Down
            14   10  14 1
            15   10  15 1 #Down
            16   11  16 1
            17   11  17 1
            18   12  18 1
            19   12  19 1 #Up
            20   16  20 1
            21   17  21 1
            22   17  22 1 #Down
            23   18  23 1 #Up
            24   20  24 1
            25   20  25 1 #Up
            26   21  26 1 #Up
            27   24  27 1 #Down
            28   25  28 1
            29   14  18 1
            30   21  24 1
            31    1  28 1 #Up
            32    1   2 1
            33    5  29 1 #Up
            34    2   3 1
            35    3  30 1 #Up
            36   35  36 1
            37   35  37 1
            38   35  38 1
            39   35  39 1 #Up
            40   36  40 1
            41   36  41 1
            42   37  42 1
            43   37  43 1
            44   37  44 1 #Up
            45   38  45 1
            46   40  46 1
            47   40  47 1
            48   41  48 1
            49   42  49 1
            50   46  50 1
            51   46  51 1
            52   46  52 1 #Up
            53   49  53 1
            54   49  54 2
            55   50  55 1
            56   51  56 1
            57   53  57 1
            58   54  58 1
            59   55  59 1
            60   58  60 2
            61   59  23 1 #Up
            62   42  45 1
            63   43  47 1
            64   48  50 1
            65   56  59 1
            66   57  58 1
            67    3   4 1

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