KEGG   COMPOUND: C16950
Entry
C16950                      Compound                               
Name
Dehydroeburicoic acid;
Dehydrotrametenolic acid
Formula
C31H48O3
Exact mass
468.3603
Mol weight
468.711
Structure
Other DBs
PubChem: 96023437
ChEBI: 80817
KNApSAcK: C00023803
NIKKAJI: J20.298C
LinkDB
KCF data

ATOM        34
            1   C1x C    20.9597  -20.1045
            2   C1y C    20.9597  -21.4790
            3   C1z C    22.1500  -22.1662
            4   C1y C    23.3404  -21.4790
            5   C1z C    23.3404  -20.1045
            6   C1x C    22.1500  -19.4173
            7   C1x C    24.5307  -22.1662
            8   C2x C    25.7210  -21.4790
            9   C2y C    25.7210  -20.1045
            10  C2y C    24.5307  -19.4173
            11  C1z C    26.9114  -19.4173
            12  C1z C    26.9114  -18.0428
            13  C1x C    25.7210  -17.3555
            14  C2x C    24.5307  -18.0428
            15  C1x C    29.2920  -19.4173
            16  C1x C    29.2920  -18.0428
            17  C1y C    28.1017  -17.3555
            18  C1c C    28.1017  -15.9810
            19  C1b C    29.2973  -15.2938
            20  C1b C    30.4877  -15.9810
            21  C2c C    31.6780  -15.2938
            22  C1c C    32.8683  -15.9810
            23  C1a C    34.0441  -15.3021
            24  C1a C    32.8684  -17.3554
            25  C6a C    26.9160  -15.2950
            26  O6a O    25.7427  -15.8310
            27  O6a O    26.9172  -13.9195
            28  C2a C    31.6780  -13.9193
            29  O1a O    19.7693  -22.1662
            30  C1a C    22.9900  -23.7505
            31  C1a C    21.3181  -23.6281
            32  C1a C    23.3404  -18.7300
            33  C1a C    26.9114  -16.8083
            34  C1a C    26.9114  -20.7918
BOND        37
            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 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   18  25 1 #Down
            29   25  26 1
            30   25  27 2
            31   21  28 2
            32    2  29 1 #Up
            33    3  30 1
            34    3  31 1
            35    5  32 1 #Up
            36   12  33 1 #Up
            37   11  34 1 #Down

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