KEGG   COMPOUND: C17414
Entry
C17414                      Compound                               
Name
Isobutylshikonin;
Isobutyrylshikonin
Formula
C20H22O6
Exact mass
358.1416
Mol weight
358.3851
Structure
Other DBs
PubChem: 96023764
ChEBI: 81070
NIKKAJI: J156.604K
LinkDB
KCF data

ATOM        26
            1   C8y C    24.5856  -21.5758
            2   C8y C    24.5856  -22.9721
            3   C5x C    25.8423  -20.8078
            4   C8y C    23.3987  -20.8776
            5   C5x C    25.8423  -23.6703
            6   C8y C    23.3987  -23.6703
            7   C2y C    27.0292  -21.5060
            8   O5x O    25.8423  -19.4813
            9   C8x C    22.2119  -21.5758
            10  C2x C    27.0292  -22.9721
            11  O5x O    25.8423  -24.9968
            12  C8x C    22.2119  -22.9721
            13  C1c C    28.2161  -20.8078
            14  C1b C    29.4728  -21.5060
            15  C2b C    30.6596  -20.8078
            16  C2c C    31.8465  -21.5060
            17  C1a C    33.0334  -20.8078
            18  C1a C    31.8465  -22.9023
            19  O1a O    23.3987  -19.4813
            20  O1a O    23.3987  -25.0666
            21  O7a O    28.2161  -19.4115
            22  C7a C    29.4728  -18.7133
            23  C1c C    29.4728  -17.3170
            24  O6a O    30.6762  -19.4215
            25  C1a C    30.6947  -16.6117
            26  C1a C    28.2466  -16.6093
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   16  18 1
            20    4  19 1
            21    6  20 1
            22   13  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   23  26 1

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