KEGG   COMPOUND: C16809Help
Entry
C16809                      Compound                               

Name
Isovaltrate
Formula
C22H30O8
Exact mass
422.1941
Mol weight
422.4688
Structure
Mol fileKCF fileDB searchJmolKegDraw
Other DBs
CAS: 
31078-10-1
PubChem: 
ChEBI: 
ChEMBL: 
KNApSAcK: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        30
            1   C2y C    24.3600  -18.8300
            2   C1y C    24.3600  -20.2300
            3   C1y C    25.5724  -20.9300
            4   O2x O    26.7849  -20.2300
            5   C2x C    26.7849  -18.8300
            6   C2y C    25.5724  -18.1300
            7   C2x C    23.0285  -18.3974
            8   C1y C    22.2056  -19.5300
            9   C1z C    23.0285  -20.6626
            10  O7a O    20.7900  -19.5300
            11  C7a C    20.0900  -18.3176
            12  C1a C    18.6902  -18.3176
            13  O6a O    20.7804  -17.1221
            14  C1b C    25.5724  -16.7300
            15  O7a O    26.7624  -16.0300
            16  C7a C    27.9749  -16.7300
            17  C1b C    29.1873  -16.0300
            18  C1c C    30.3997  -16.7300
            19  C1a C    31.6122  -16.0300
            20  O6a O    27.9749  -18.1298
            21  C1a C    30.3997  -18.1299
            22  O7a O    25.5724  -22.3300
            23  C7a C    26.7624  -23.0300
            24  C1b C    27.9749  -22.3300
            25  C1c C    29.1873  -23.0300
            26  C1a C    30.3997  -22.3300
            27  O6a O    26.7567  -24.4299
            28  C1a C    29.1873  -24.4300
            29  O2x O    22.0386  -21.6526
            30  C1x C    23.3909  -22.0149
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    6  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   18  21 1
            23    3  22 1 #Up
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   23  27 2
            29   25  28 1
            30    9  29 1 #Down
            31    9  30 1 #Up
            32   30  29 1

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