KEGG   COMPOUND: C10723Help
Entry
C10723                      Compound                               

Name
Tricyclodehydroisohumulone
Formula
C21H28O5
Exact mass
360.1937
Mol weight
360.444
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 56143-68-1
PubChem: 12906
ChEBI: 9698
KNApSAcK: C00002709
3DMET: B04092
NIKKAJI: J2.775.545C
KCF data Show

ATOM        26
            1   C1x C    27.2917  -15.9707
            2   C1y C    26.1568  -15.1454
            3   C1z C    25.0221  -15.9707
            4   C1y C    25.4545  -17.2961
            5   C1x C    25.0172  -18.6280
            6   C5x C    26.1490  -19.4552
            7   C1z C    26.8563  -17.3004
            8   C1z C    27.2804  -18.6392
            9   C2y C    28.6848  -18.6497
            10  C2y C    29.1286  -17.3173
            11  C5x C    27.9986  -16.4833
            12  O1a O    27.6751  -19.9813
            13  O1a O    29.4986  -19.7875
            14  O5x O    26.1446  -20.8541
            15  C1a C    23.8043  -16.6574
            16  C1a C    23.8043  -15.2655
            17  C2c C    26.1568  -13.7465
            18  C2a C    27.3684  -13.0471
            19  C1a C    24.9453  -13.0471
            20  O5x O    28.0091  -15.0845
            21  C5a C    30.3325  -16.6150
            22  C1b C    31.5406  -17.3144
            23  C1c C    32.7487  -16.6150
            24  C1a C    33.9569  -17.3144
            25  O5a O    30.3301  -15.2161
            26  C1a C    32.7487  -15.2161
BOND        28
            1     4   5 1
            2     9  13 1
            3     5   6 1
            4     6  14 2
            5     6   8 1
            6     3  15 1
            7     2   3 1
            8     3  16 1
            9     3   4 1
            10    2  17 1 #Up
            11    7   1 1 #Down
            12   17  18 2
            13    1   2 1
            14   17  19 1
            15    7   8 1
            16   11  20 2
            17    8   9 1
            18   10  21 1
            19    9  10 2
            20   21  22 1
            21   10  11 1
            22   22  23 1
            23   11   7 1
            24   23  24 1
            25    7   4 1
            26   21  25 2
            27    8  12 1 #Down
            28   23  26 1

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