KEGG   COMPOUND: C22203
Entry
C22203                      Compound                               
Name
Isophthalate;
Isophthalic acid
Formula
C8H6O4
Exact mass
166.0266
Mol weight
166.13
Structure
Reaction
R12485
Enzyme
6.2.1.58
Other DBs
CAS: 121-91-5
PubChem: 405226394
PDB-CCD: 8G0[PDBj]
LinkDB
KCF data

ATOM        12
            1   C8y C    12.6700  -10.7100
            2   C8x C    12.6700  -12.1100
            3   C8x C    13.8824  -12.8100
            4   C8x C    15.0949  -12.1100
            5   C8y C    15.0949  -10.7100
            6   C8x C    13.8824  -10.0100
            7   C6a C    11.4576  -10.0100
            8   O6a O    10.2621  -10.7004
            9   O6a O    11.4575   -8.6102
            10  C6a C    16.3260   -9.9990
            11  O6a O    17.5312  -10.6947
            12  O6a O    16.3257   -8.6101
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 1
            12   10  12 2

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