KEGG   COMPOUND: C08811Help
Entry
C08811                      Compound                               

Name
Ajugasterone C
Formula
C27H44O7
Exact mass
480.3087
Mol weight
480.6341
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cholestane
    C08811  Ajugasterone C
BRITE hierarchy
Other DBs
CAS: 23044-80-6
PubChem: 11004
ChEBI: 2528
ChEMBL: CHEMBL3793486
KNApSAcK: C00003643
3DMET: B02430
NIKKAJI: J16.203E
KCF data Show

ATOM        34
            1   C2y C    21.5859  -20.0599
            2   C1z C    22.7712  -19.3827
            3   C1y C    20.4008  -19.3710
            4   C2x C    21.5859  -21.4319
            5   C1z C    22.7188  -18.0165
            6   C1x C    25.1416  -19.4118
            7   O1a O    22.7595  -20.7546
            8   C1z C    19.2098  -20.0483
            9   C1y C    20.3425  -17.9989
            10  C5x C    20.3891  -22.1208
            11  C1y C    23.9856  -17.3449
            12  C1x C    21.6093  -17.3158
            13  C1a C    22.7771  -16.6386
            14  C1x C    25.1592  -18.0456
            15  C1y C    19.2038  -21.4261
            16  C1x C    18.0246  -19.3651
            17  C1a C    19.1981  -18.6704
            18  O1a O    19.2155  -17.3041
            19  O5x O    20.3716  -23.4930
            20  C1d C    23.9914  -15.9730
            21  C1x C    17.9546  -22.1150
            22  C1y C    16.8277  -20.0483
            23  C1c C    25.1766  -15.2958
            24  C1a C    22.7945  -15.2841
            25  O1a O    23.9856  -14.5952
            26  C1y C    16.8277  -21.4261
            27  O1a O    15.6307  -19.3651
            28  C1b C    26.3675  -15.9788
            29  O1a O    25.1709  -13.9179
            30  O1a O    15.6307  -22.1091
            31  C1b C    27.5528  -15.3015
            32  C1c C    28.7379  -15.9847
            33  C1a C    29.9349  -15.3075
            34  C1a C    28.8022  -17.3626
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17    9  18 1 #Down
            18   10  19 2
            19   11  20 1
            20   15  21 1
            21   16  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   26  30 1 #Up
            30   28  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    9  12 1
            35   10  15 1
            36   11  14 1
            37   22  26 1

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