KEGG   COMPOUND: C09198
Entry
C09198                      Compound                               
Name
Terpenoid EA-I;
Excoecariatoxin;
22,23,24,25-Tetradehydro-simplexin
Formula
C30H40O8
Exact mass
528.2723
Mol weight
528.6338
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Daphnanes
    C09198  Terpenoid EA-I
Other DBs
CAS: 92219-48-2
PubChem: 11390
ChEBI: 9456
KNApSAcK: C00003490
3DMET: B05334
NIKKAJI: J2.768.915I
LinkDB
KCF data

ATOM        38
            1   C1z C    20.6500  -16.8700
            2   C1y C    21.8400  -17.4300
            3   C1y C    19.4600  -17.4300
            4   O2x O    21.5600  -16.2400
            5   C1y C    20.6500  -15.5400
            6   C1y C    22.9600  -16.7300
            7   C1y C    22.1200  -18.6900
            8   C1z C    19.1800  -18.6900
            9   C2x C    18.3400  -16.7300
            10  C1z C    22.8200  -12.3900
            11  C1x C    21.7000  -14.7700
            12  C1a C    19.3900  -14.9800
            13  C1z C    22.9600  -15.4000
            14  O2x O    24.5700  -17.0100
            15  C1z C    21.2800  -19.7400
            16  O2x O    22.5400  -19.7400
            17  C1y C    20.0200  -19.7400
            18  C5x C    17.8500  -18.6900
            19  O1a O    18.9000  -20.0900
            20  C2y C    17.3600  -17.5700
            21  O2x O    22.8200  -14.3500
            22  C2c C    24.5700  -14.5600
            23  C1b C    21.9800  -20.8600
            24  O1a O    19.9500  -21.0000
            25  O5x O    17.2200  -19.8800
            26  C1a C    16.1000  -17.2900
            27  C1a C    24.5700  -13.3000
            28  C2a C    25.6900  -15.2600
            29  O1a O    23.2400  -20.8600
            30  C2b C    22.8200  -10.9900
            31  C2b C    24.0100  -10.2900
            32  C2b C    24.0100   -8.8900
            33  C2b C    25.2224   -8.1900
            34  C1b C    25.2224   -6.7900
            35  C1b C    26.4179   -6.0996
            36  C1b C    27.6053   -6.7851
            37  C1b C    28.7965   -6.0971
            38  C1a C    29.9860   -6.7838
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 2
            20   10  21 1
            21   13  22 1 #Up
            22   15  23 1 #Up
            23   17  24 1 #Up
            24   18  25 2
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   10  14 1
            30   11  13 1
            31   13  21 1 #Down
            32   15  16 1
            33   15  17 1
            34   18  20 1
            35   10  30 1
            36   30  31 2
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   34  35 1
            41   35  36 1
            42   36  37 1
            43   37  38 1

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