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 search
Remark
Same as: D00038
Reaction
Pathway
map00360  Phenylalanine metabolism
map00362  Benzoate degradation
map00621  Dioxin degradation
map00623  Toluene degradation
map00627  Aminobenzoate degradation
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
map01220  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 (JP17/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP17/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP17/USP)
 Third-class OTC drugs
  Inorganic and organic chemicals
   Benzoic acid
    D00038  Benzoic acid (JP17/USP)
Pharmaceutical additives in Japan [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
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
Major components of natural products [BR:br08323]
 Crude drugs
  Benzoin
   C00180  Benzoate
BRITE hierarchy
Other DBs
CAS: 65-85-0
PubChem: 3480
ChEBI: 16150 30746
ChEMBL: CHEMBL541
KNApSAcK: C00000207
PDB-CCD: BEZ[PDBj]
3DMET: B00053
NIKKAJI: J2.358B
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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