COMPOUND: C04592
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Entry
C04592 Compound
Name
Toluene-cis-dihydrodiol;
(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol
Formula
C7H10O2
Exact mass
126.0681
Mol weight
126.1531
Structure
Mol file
KCF file
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Reaction
R03559
R04088
Pathway
map00623
Toluene degradation
map01100
Metabolic pathways
map01120
Microbial metabolism in diverse environments
map01220
Degradation of aromatic compounds
Module
M00547
Benzene/toluene degradation, benzene => catechol / toluene => 3-methylcatechol
Enzyme
1.3.1.19
1.14.12.11
Other DBs
PubChem:
7190
ChEBI:
15565
NIKKAJI:
J463.417I
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KCF data
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ATOM 9
1 C1y C 29.3140 -16.6059
2 C2y C 28.0878 -15.9303
3 C1y C 29.3190 -18.0473
4 O1a O 30.5014 -15.9015
5 C2x C 26.8054 -16.6622
6 C1a C 28.0490 -14.5502
7 C2x C 28.1316 -18.7517
8 O1a O 30.4839 -18.6892
9 C2x C 26.8354 -18.0761
BOND 9
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1 #Up
8 5 9 1
9 7 9 2
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