KEGG   COMPOUND: C09969
Entry
C09969                      Compound                               
Name
Sarothralin
Formula
C31H34O8
Exact mass
534.2254
Mol weight
534.5969
Structure
Other DBs
CAS: 96624-40-7
PubChem: 12155
ChEBI: 9035
KNApSAcK: C00003017
3DMET: B03421
NIKKAJI: J137.916J
LinkDB
KCF data

ATOM        39
            1   C1b C    26.8317  -22.5507
            2   C8y C    28.5091  -21.5794
            3   C8y C    29.6908  -22.2603
            4   C8y C    28.5032  -20.2174
            5   C8x C    30.8726  -21.5734
            6   O1a O    29.6908  -23.6223
            7   C8y C    29.6851  -19.5364
            8   O1a O    27.3214  -19.5364
            9   C8y C    30.8666  -20.2116
            10  C5a C    29.6851  -18.1745
            11  O2a O    32.0472  -19.5307
            12  O5a O    28.4974  -17.4878
            13  C2y C    25.1404  -21.5794
            14  C2y C    25.1404  -20.2116
            15  C5x C    23.9656  -22.2661
            16  C1z C    23.9656  -19.5364
            17  C2y C    22.7827  -21.5794
            18  O5x O    23.9715  -23.6280
            19  C2y C    22.7827  -20.2116
            20  C5a C    21.5950  -22.2661
            21  O1a O    21.5950  -19.5307
            22  O5a O    21.5950  -23.6280
            23  C1c C    20.4204  -21.5794
            24  O1a O    26.3162  -19.5305
            25  C1a C    19.2234  -22.2664
            26  C1a C    20.4270  -20.4735
            27  C1a C    23.2655  -18.3435
            28  C1a C    24.6513  -18.3435
            29  C8y C    30.8841  -17.4830
            30  C8x C    30.8817  -16.1026
            31  C8x C    32.0809  -15.4112
            32  C8x C    33.2854  -16.1056
            33  C8x C    33.3535  -17.4915
            34  C8x C    32.0774  -18.1828
            35  C1b C    33.2489  -20.2242
            36  C2b C    34.4439  -19.5314
            37  C2c C    35.6388  -20.2242
            38  C1a C    35.6372  -21.6101
            39  C1a C    36.8379  -19.5327
BOND        41
            1    15  17 1
            2    15  18 2
            3    16  19 1
            4    17  20 1
            5    19  21 1
            6    20  22 2
            7    20  23 1
            8    17  19 2
            9     7   9 2
            10   14  24 1
            11   13   1 1
            12    2   1 1
            13   23  25 1
            14   23  26 1
            15    2   3 1
            16   16  27 1
            17    2   4 2
            18   16  28 1
            19    3   5 2
            20   10  29 1
            21    3   6 1
            22    4   7 1
            23    4   8 1
            24    5   9 1
            25    7  10 1
            26   29  30 2
            27   30  31 1
            28   31  32 2
            29   32  33 1
            30   33  34 2
            31   34  29 1
            32    9  11 1
            33   11  35 1
            34   10  12 2
            35   35  36 1
            36   13  14 2
            37   36  37 2
            38   13  15 1
            39   37  38 1
            40   14  16 1
            41   37  39 1

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