ENTRY       C01454                      Compound
NAME        Toluate;
            p-Toluate;
            p-Toluic acid;
            4-Methylbenzoic acid;
            Toluenecarboxylic acid;
            Crithminic acid
FORMULA     C8H8O2
EXACT_MASS  136.0524
MOL_WEIGHT  136.1479
REACTION    R05289 R05290 R05291
PATHWAY     map00622  Xylene degradation
            map01100  Metabolic pathways
            map01120  Microbial metabolism in diverse environments
            map01220  Degradation of aromatic compounds
MODULE      M00537  Xylene degradation, xylene => methylbenzoate
            M00551  Benzoate degradation, benzoate => catechol / methylbenzoate => methylcatechol
ENZYME      1.2.1.7         1.2.1.28        1.14.12.-
DBLINKS     CAS: 99-94-5
            PubChem: 4631
            ChEBI: 28856 36635
            ChEMBL: CHEMBL21708
            PDB-CCD: 4MA
            3DMET: B00292
            NIKKAJI: J5.162D
ATOM        10
            1   C8y C    28.2343  -16.9405
            2   C6a C    27.0170  -16.2533
            3   C8x C    28.2401  -18.3441
            4   C8x C    29.4340  -16.2416
            5   O6a O    25.8055  -16.9579
            6   O6a O    27.0111  -14.8497
            7   C8x C    29.4516  -19.0431
            8   C8x C    30.6513  -16.9289
            9   C8y C    30.6630  -18.3267
            10  C1a C    31.8862  -19.0140
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C06876                      Compound
NAME        Nitrosobenzene
FORMULA     C6H5NO
EXACT_MASS  107.0371
MOL_WEIGHT  107.11
REACTION    R05400 R05401
PATHWAY     map00627  Aminobenzoate degradation
            map01120  Microbial metabolism in diverse environments
ENZYME      1.7.1.-
DBLINKS     CAS: 586-96-9
            PubChem: 9093
            ChEBI: 27986
            ChEMBL: CHEMBL98797
            PDB-CCD: NBE
            3DMET: B01057
            NIKKAJI: J71.610C
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   N2b N    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   C8x C     0.6241   -0.8759
            7   O3a O     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   8 2
///
