KEGG   COMPOUND: C17887
Entry
C17887                      Compound                               
Name
Atractylenolide III
Formula
C15H20O3
Exact mass
248.1412
Mol weight
248.32
Structure
Other DBs
PubChem: 163311882
KNApSAcK: C00012921
LinkDB
KCF data

ATOM        18
            1   C1x C    17.0100  -15.6800
            2   C1x C    17.0100  -17.0800
            3   C2y C    18.2000  -17.7100
            4   C1y C    19.3900  -17.0800
            5   C1z C    19.3900  -15.6800
            6   C1x C    18.2000  -15.0500
            7   C1x C    20.5100  -17.7100
            8   C2y C    21.7000  -17.0800
            9   C1z C    21.7000  -15.6800
            10  C1x C    20.5100  -15.0500
            11  C2y C    24.0100  -17.0800
            12  C7x C    24.0100  -15.6800
            13  O7x O    22.8900  -15.0500
            14  C1a C    24.9900  -17.9900
            15  C1a C    19.3900  -14.2800
            16  C2a C    18.2000  -19.1100
            17  O1a O    21.7000  -14.1400
            18  O6a O    25.2185  -14.9732
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   11  14 1
            17    5  15 1 #Up
            18    3  16 2
            19    9  17 1 #Up
            20   12  18 2

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