KEGG   COMPOUND: C10706
Entry
C10706                      Compound                               

Name
Lupulone
Formula
C26H38O4
Exact mass
414.277
Mol weight
414.5775
Structure
Brite
Phytochemical compounds [BR:br08003]
 Polyketides
  Others
   Phloroglucinols
    C10706  Lupulone
Other DBs
CAS: 468-28-0
PubChem: 12889
ChEBI: 6574
ChEMBL: CHEMBL480267
KNApSAcK: C00002701
3DMET: B04077
NIKKAJI: J5.920J
KCF data

ATOM        30
            1   C2y C    27.6459  -16.3113
            2   C1z C    27.6459  -17.7129
            3   C5x C    28.8636  -18.4171
            4   C2y C    30.0743  -17.7129
            5   C2y C    30.0743  -16.3113
            6   C2y C    28.8636  -15.6141
            7   O1a O    31.2894  -15.6149
            8   O1a O    26.4316  -15.6134
            9   C5a C    28.8653  -14.2124
            10  C1b C    30.0810  -13.5098
            11  C1c C    30.0827  -12.1081
            12  C1a C    31.2984  -11.4124
            13  O5a O    27.6515  -13.5067
            14  C1a C    28.8689  -11.4094
            15  C1b C    31.2801  -18.4102
            16  C2b C    32.4917  -17.7058
            17  C2c C    33.6961  -18.4031
            18  C1a C    34.9075  -17.6987
            19  C1a C    33.6991  -19.8047
            20  O5x O    28.8653  -19.8187
            21  C1b C    26.9417  -18.9242
            22  C2b C    27.6390  -20.1357
            23  C2c C    26.9487  -21.3471
            24  C1a C    27.6459  -22.5584
            25  C1a C    25.5472  -21.3502
            26  C1b C    26.4275  -17.0157
            27  C2b C    25.2161  -17.7129
            28  C2c C    24.0117  -17.0157
            29  C1a C    22.8004  -17.7129
            30  C1a C    24.0117  -15.6141
BOND        30
            1     4  15 1
            2     1   2 1
            3    15  16 1
            4     1   8 1
            5    16  17 2
            6     2   3 1
            7    17  18 1
            8     6   9 1
            9    17  19 1
            10    3   4 1
            11    3  20 2
            12    9  10 1
            13    2  21 1
            14    4   5 2
            15   21  22 1
            16   10  11 1
            17   22  23 2
            18    5   6 1
            19   23  24 1
            20   11  12 1
            21   23  25 1
            22    6   1 2
            23    2  26 1
            24    9  13 2
            25   26  27 1
            26   27  28 2
            27   11  14 1
            28   28  29 1
            29    5   7 1
            30   28  30 1

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