KEGG   COMPOUND: C09706Help
Entry
C09706                      Compound                               

Name
Petasin
Formula
C20H28O3
Exact mass
316.2038
Mol weight
316.4345
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Sesquiterpenoids (C15)
   Others
    C09706  Petasin
Major components of natural products [BR:br08323]
 Medicinal herbs
  Butterbur
   C09706  Petasin
BRITE hierarchy
Other DBs
CAS: 26577-85-5
PubChem: 11895
ChEBI: 8030
ChEMBL: CHEMBL3291073
KNApSAcK: C00003169
3DMET: B03210
NIKKAJI: J40.395D
KCF data Show

ATOM        23
            1   C1z C    27.9030  -17.7457
            2   C2y C    27.9087  -16.3465
            3   C1y C    26.6962  -18.4451
            4   C1x C    29.1155  -18.4510
            5   C1a C    27.8913  -19.1389
            6   C2x C    29.1272  -15.6469
            7   C1x C    26.6962  -15.6410
            8   C1y C    25.4894  -17.7457
            9   C1a C    26.7019  -19.8443
            10  C1y C    30.3339  -17.7572
            11  C5x C    30.3397  -16.3581
            12  C1x C    25.4894  -16.3465
            13  O7a O    24.2709  -18.4451
            14  C2c C    31.5465  -18.4568
            15  O5x O    31.5581  -15.6586
            16  C7a C    23.0582  -17.7514
            17  C2a C    32.7649  -17.7688
            18  C1a C    31.5407  -19.8619
            19  C2c C    21.8457  -18.4510
            20  O6a O    23.0525  -16.3522
            21  C2b C    20.6332  -17.7631
            22  C1a C    21.8457  -19.8559
            23  C1a C    20.6227  -16.3685
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   10  14 1 #Down
            14   11  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   16  19 1
            19   16  20 2
            20   19  21 2
            21   19  22 1
            22    8  12 1
            23   10  11 1
            24   21  23 1

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