KEGG   COMPOUND: C00180Help
Entry
C00180                      Compound                               

Name
Benzoate;
Benzoic acid;
Benzenecarboxylic acid;
Phenylformic acid;
Dracylic acid
Formula
C7H6O2
Exact mass
122.0368
Mol weight
122.1213
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Phenylalanine metabolism
Benzoate degradation
Dioxin degradation
Toluene degradation
Aminobenzoate degradation
Biosynthesis of alkaloids derived from shikimate pathway
Metabolic pathways
Biosynthesis of secondary metabolites
Microbial metabolism in diverse environments
Degradation of aromatic compounds
Module
M00538  
Toluene degradation, toluene => benzoate
M00543  
Biphenyl degradation, biphenyl => 2-oxopent-4-enoate + benzoate
M00551  
Benzoate degradation, benzoate => catechol / methylbenzoate => methylcatechol
Enzyme
1.2.1.7         1.2.1.28        1.14.12.10      1.14.13.12      
1.14.13.-       2.1.1.273       3.1.1.1         3.1.1.84        
3.5.1.4         3.5.1.32        3.5.1.40        3.5.5.1         
3.6.1.7         3.6.1.20        3.7.1.8         6.2.1.25
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 7  Agents not mainly for therapeutic purpose
  73  Public health agents
   731  Antiseptics
    7319  Others
     D00038  Benzoic acid (JP16/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP16/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP16/USP)
 Third-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP16/USP)
Pharmaceutical additives [BR:br08316]
 Stabilizing agent
  D00038  [002023] Benzoic acid
 Buffering agent
  D00038  [002023] Benzoic acid
 Antiseptic agent
  D00038  [002023] Benzoic acid
 Preserving agent
  D00038  [002023] Benzoic acid
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00038  Benzoic acid
Major components of natural products [BR:br08323]
 Crude drugs
  Benzoin
   C00180  Benzoate
Animal drugs in Japan [BR:br08331]
 99  Agents for not mainly purpose of therapeutic
  992  Amphoteric soap and preparations
   9929  Other agents for disinfections
    C00180  Benzoate
BRITE hierarchy
Other DBs
CAS: 
65-85-0
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        9
            1   C8y C    21.2100  -16.9763
            2   C8x C    20.0003  -17.6676
            3   C8x C    22.4262  -17.6676
            4   C6a C    21.2037  -15.5809
            5   C8x C    20.0003  -19.0759
            6   C8x C    22.4262  -19.0759
            7   O6a O    22.4069  -14.8832
            8   O6a O    19.9938  -14.8897
            9   C8x C    21.2100  -19.7863
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1

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