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ENTRY C01454 Compound
NAME Toluate;
p-Toluate;
p-Toluic acid;
4-Methylbenzoic acid;
Toluenecarboxylic acid;
Crithminic acid
FORMULA C8H8O2
MASS 136.0524
REACTION R05289 R05290 R05291
PATHWAY PATH: map00622 Toluene and xylene degradation
ENZYME 1.2.1.7 1.14.12.-
DBLINKS CAS: 99-94-5
PubChem: 4631
ChEBI: 36635
3DMET: B00292
ATOM 10
1 C8y C -0.3586 0.2069
2 C6a C -1.0793 0.6138
3 C8x C -0.3552 -0.6241
4 C8x C 0.3517 0.6207
5 O6a O -1.7966 0.1966
6 O6a O -1.0828 1.4448
7 C8x C 0.3621 -1.0379
8 C8x C 1.0724 0.2138
9 C8y C 1.0793 -0.6138
10 C1a C 1.8035 -1.0207
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
MASS 107.0371
REACTION R05400 R05401
PATHWAY PATH: map00626 Naphthalene and anthracene degradation
ENZYME 1.6.6.-
DBLINKS CAS: 586-96-9
PubChem: 9093
3DMET: B01057
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
///
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