KEGG   COMPOUND: C09468
Entry
C09468                      Compound                               
Name
Gradolide
Formula
C25H34O7
Exact mass
446.2305
Mol weight
446.5333
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Guaianolide
    C09468  Gradolide
Other DBs
CAS: 68852-48-2
PubChem: 11659
ChEBI: 5529
KNApSAcK: C00003294
3DMET: B02995
NIKKAJI: J22.815J
LinkDB
KCF data

ATOM        32
            1   C7a C    26.4582  -18.6227
            2   C2c C    27.6623  -19.3219
            3   O6a O    25.2471  -19.3219
            4   O7a O    26.4794  -16.9840
            5   C2b C    28.8664  -18.6227
            6   C1a C    28.8664  -17.2311
            7   C1a C    27.6623  -20.7133
            8   C1y C    23.2012  -14.8278
            9   C1y C    24.5909  -14.8206
            10  C1y C    22.3413  -13.7549
            11  O7x O    22.7879  -16.1491
            12  C1z C    25.0228  -16.1412
            13  C1y C    25.4442  -13.7425
            14  C1y C    22.6513  -12.4168
            15  C2y C    20.9845  -13.8790
            16  C7x C    23.9021  -16.9665
            17  C1a C    24.6982  -17.6062
            18  C1x C    25.1321  -12.4013
            19  O7a O    26.9809  -14.0227
            20  C1z C    23.8821  -11.8175
            21  C1x C    21.4744  -11.7226
            22  C2x C    20.4408  -12.6246
            23  C1a C    20.2823  -15.0656
            24  O6a O    23.8496  -18.3375
            25  C1a C    24.8272  -10.8015
            26  O1a O    23.4894  -10.4851
            27  C7a C    28.1534  -13.3254
            28  C2c C    29.3505  -14.0175
            29  O6a O    28.1534  -11.9552
            30  C1a C    30.5549  -13.3191
            31  C2b C    29.3497  -15.4088
            32  C1a C    28.1380  -16.1003
BOND        34
            1     2   5 2
            2     1   3 2
            3     5   6 1
            4    13  19 1 #Down
            5    14  20 1
            6    14  21 1
            7    15  22 2
            8    15  23 1
            9    16  24 2
            10   20  25 1 #Down
            11   20  26 1 #Up
            12   12  16 1
            13   18  20 1
            14   21  22 1
            15   19  27 1
            16    8   9 1
            17   27  28 1
            18    8  10 1
            19   27  29 2
            20    8  11 1
            21    9  12 1
            22    9  13 1
            23   10  14 1
            24   10  15 1
            25   11  16 1
            26   12   4 1 #Down
            27   12  17 1 #Up
            28   13  18 1
            29    1   2 1
            30   28  30 1
            31    2   7 1
            32   28  31 2
            33    1   4 1
            34   31  32 1

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