KEGG   COMPOUND: C17415
Entry
C17415                      Compound                               
Name
beta,beta-Dimethylacrylshikonin;
Dmask
Formula
C21H22O6
Exact mass
370.1416
Mol weight
370.3958
Structure
Other DBs
CAS: 24502-79-2
PubChem: 96023765
ChEBI: 81071
NIKKAJI: J156.605I
LinkDB
KCF data

ATOM        27
            1   C8y C    24.4984  -21.5584
            2   C8y C    24.4984  -22.9583
            3   C5x C    25.7583  -20.7885
            4   C8y C    23.3085  -20.8585
            5   C5x C    25.7583  -23.6583
            6   C8y C    23.3085  -23.6583
            7   C2y C    26.9483  -21.4884
            8   O5x O    25.7583  -19.4586
            9   C8x C    22.1186  -21.5584
            10  C2x C    26.9483  -22.9583
            11  O5x O    25.7583  -24.9882
            12  C8x C    22.1186  -22.9583
            13  C1c C    28.1382  -20.7885
            14  C1b C    29.3981  -21.4884
            15  C2b C    30.5880  -20.7885
            16  C2c C    31.7779  -21.4884
            17  C1a C    33.0378  -20.7185
            18  C1a C    31.7779  -22.8883
            19  O1a O    23.3085  -19.4586
            20  O1a O    23.3085  -25.0582
            21  O7a O    28.1382  -19.3886
            22  C7a C    29.3981  -18.6887
            23  O6a O    29.3981  -17.2888
            24  C2b C    30.5880  -19.3886
            25  C2c C    31.8479  -18.7587
            26  C1a C    33.0378  -19.4586
            27  C1a C    31.8479  -17.3588
BOND        28
            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 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   25  27 1

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