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Showing metabocard for Benzoic acid (HMDB0001870)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (8) Show 8 proteinsXML
enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-23 11:42:39 UTC
Update Date2023-05-30 20:55:52 UTC
HMDB IDHMDB0001870
Secondary Accession Numbers
  • HMDB01870
Metabolite Identification
Common NameBenzoic acid
DescriptionBenzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages). It can be found in Serratia (PMID:23061754 ).
Structure
Data?1676999753
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001870 (Benzoic acid)


  Mrv1652309272007452D          

  9  9  0  0  0  0            999 V2000
 9971.8991 9970.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6113 9969.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.8991 9970.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9969.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4738 9970.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9969.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4736 9968.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001870 (Benzoic acid)

HMDB0001870
     RDKit          3D
Benzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8504   -0.0733    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.7764    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -2.1199    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.1958    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.1175    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.7060    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.9527   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -0.3791   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -0.9411   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -2.2945   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.7615    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    2.7358    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.4473   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.9586   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -1.9822   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0001870 (Benzoic acid)


  Mrv1652309272007452D          

  9  9  0  0  0  0            999 V2000
 9971.8991 9970.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.6113 9969.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.8991 9970.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9969.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4738 9970.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9969.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.7592 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.4736 9968.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.1883 9968.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001870

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHI_KEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.123

> <EXACT_MASS>
122.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.97308273996681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.3142

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001870 (Benzoic acid)

HMDB0001870
     RDKit          3D
Benzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8504   -0.0733    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.7764    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -2.1199    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.1958    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.1175    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.7060    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.9527   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -0.3791   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -0.9411   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -2.2945   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.7615    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    2.7358    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.4473   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.9586   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -1.9822   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

PDB for HMDB0001870 (Benzoic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8614.2128610.757   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8615.5418609.989   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8614.2128612.294   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8612.8858609.991   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8611.5518610.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8610.2178609.991   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8610.2178608.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8611.5518607.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8612.8858608.451   0.000  0.00  0.00           C+0
CONECT    1    3    4    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    9    1                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0001870 (Benzoic acid)

COMPND    HMDB0001870
HETATM    1  O1  UNL     1      -2.850  -0.073   1.059  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.930  -0.776   0.579  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.138  -2.120   0.250  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.631  -0.196   0.358  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.424   1.118   0.679  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.823   1.706   0.477  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.855   0.953  -0.053  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.659  -0.379  -0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.394  -0.941  -0.166  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.081  -2.294  -0.766  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.193   1.762   1.097  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.967   2.736   0.733  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.801   1.447  -0.192  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.472  -0.959  -0.794  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.276  -1.982  -0.434  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9    9   14
CONECT    9   15
END
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SMILES for HMDB0001870 (Benzoic acid)

OC(=O)C1=CC=CC=C1
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INCHI for HMDB0001870 (Benzoic acid)

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Acide benzoiqueChEBI
Aromatic carboxylic acidChEBI
Benzenecarboxylic acidChEBI
Benzeneformic acidChEBI
Benzenemethanoic acidChEBI
BenzoesaeureChEBI
Dracylic acidChEBI
e210ChEBI
Phenylcarboxylic acidChEBI
Phenylformic acidChEBI
Aromatic carboxylateGenerator
BenzenecarboxylateGenerator
BenzeneformateGenerator
BenzenemethanoateGenerator
DracylateGenerator
PhenylcarboxylateGenerator
PhenylformateGenerator
BenzoateGenerator
Benzenemethonic acidHMDB
Benzoic acid sodium saltHMDB
CarboxybenzeneHMDB
DiacylateHMDB
Diacylic acidHMDB
Oracylic acidHMDB
Sodium benzoateHMDB
Sodium benzoic acidHMDB
Acid, benzoicHMDB
Kendall brand OF benzoic acid sodium saltHMDB
Benzoate, potassiumHMDB
Potassium benzoateHMDB
UcephanHMDB
Chemical FormulaC7H6O2
Average Molecular Weight122.123
Monoisotopic Molecular Weight122.036779433
IUPAC Namebenzoic acid
Traditional Namebenzoic acid
CAS Registry Number65-85-0
SMILES
OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChI KeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point122.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.4 mg/mL at 25 °CNot Available
LogP1.87HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg121.8430932474
[M-H]-Not Available121.84http://allccs.zhulab.cn/database/detail?ID=AllCCS00000301
[M+H]+Not Available122.17http://allccs.zhulab.cn/database/detail?ID=AllCCS00000301
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.08 g/LALOGPS
logP1.72ALOGPS
logP1.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.31 m³·mol⁻¹ChemAxon
Polarizability11.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.8731661259
DarkChem[M-H]-118.13331661259
AllCCS[M+H]+124.86932859911
AllCCS[M-H]-120.4632859911
DeepCCS[M+H]+123.37130932474
DeepCCS[M-H]-120.1730932474
DeepCCS[M-2H]-157.09830932474
DeepCCS[M+Na]+132.16330932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-120.532859911
AllCCS[M+Na-2H]-122.432859911
AllCCS[M+HCOO]-124.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzoic acidOC(=O)C1=CC=CC=C12327.9Standard polar33892256
Benzoic acidOC(=O)C1=CC=CC=C11119.7Standard non polar33892256
Benzoic acidOC(=O)C1=CC=CC=C11190.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C11274.7Semi standard non polar33892256
Benzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C11502.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzoic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0a70-0900000000-5284a0c1c77a1979e1f42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid GC-MS (1 TMS)splash10-056r-3900000000-1c74c32fa650fcd4cb4d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-05i0-6900000000-fa50606b2e84fc4cefe92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-0a6r-9600000000-d08dbc757a6de6c3f54e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-0adi-9800000000-40f904bf20072c72a08b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-0pk9-9800000000-b93fc1120a1c74b88fa32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-05i0-5900000000-1b6bbf98557af374f3a52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid EI-B (Non-derivatized)splash10-0570-0900000000-ecd208f1e7b4d5ad85f22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid GC-EI-TOF (Non-derivatized)splash10-0a70-0900000000-5284a0c1c77a1979e1f42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid GC-MS (Non-derivatized)splash10-056r-3900000000-1c74c32fa650fcd4cb4d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzoic acid GC-EI-TOF (Non-derivatized)splash10-0a70-0900000000-cec9e1ab69521049d1e42017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kmi-7900000000-5ad752bd6787261a11d02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-7900000000-1c4c0dbbb165ef614f432017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0pk9-8900000000-3d79c70c455799ab33e32014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00b9-9500000000-f312a552bef1a2927e642012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-004i-9100000000-dafd91c9134bc41437432012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00b9-9400000000-29ca905567aa5c59d46b2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid EI-B (HITACHI RMU-7) , Positive-QTOFsplash10-05i0-6900000000-fa50606b2e84fc4cefe92012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid EI-B (HITACHI RMU-6E) , Positive-QTOFsplash10-0a6r-9600000000-d08dbc757a6de6c3f54e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0adi-9800000000-2693809ae064e720bf582012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0pk9-9800000000-2c6be5ecee1848091a242012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-00di-0900000000-4644ee08861e75d0b8082012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-00b9-9400000000-11baabb3c0bb283b1c6e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-004l-9100000000-4875643627420279223b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0006-9000000000-97a21f3206f5c1f0ba7e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ , negative-QTOFsplash10-00di-0900000000-4644ee08861e75d0b8082017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ , negative-QTOFsplash10-00b9-9400000000-11baabb3c0bb283b1c6e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ , negative-QTOFsplash10-004l-9100000000-4875643627420279223b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-97a21f3206f5c1f0ba7e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid 45V, Negative-QTOFsplash10-00di-0900000000-94c7f13620a367bf55162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid 75V, Negative-QTOFsplash10-00di-0900000000-f060e7aa8085ec6be2232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid 60V, Negative-QTOFsplash10-00di-0900000000-a28fdef9c1c00d45c3ff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoic acid 30V, Negative-QTOFsplash10-00di-0900000000-3cad9aa6b0980c87bcc32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 10V, Positive-QTOFsplash10-00di-0900000000-ee9de948bfb30da0a4002016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 20V, Positive-QTOFsplash10-0ab9-1900000000-c18a9b04d65d91fdd99e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 40V, Positive-QTOFsplash10-0zi0-9300000000-0878408a026788c942a02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 10V, Negative-QTOFsplash10-00di-3900000000-f25040451834faf3bf912016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 20V, Negative-QTOFsplash10-00b9-9500000000-b352342b60fd48a0c1272016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoic acid 40V, Negative-QTOFsplash10-004i-9100000000-1d11331d7d21e32dbdba2016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Endoplasmic reticulum
Biospecimen Locations
  • Blood
  • Breath
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Bladder
  • Epidermis
  • Fibroblasts
  • Kidney
  • Liver
  • Placenta
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified14.327 +/- 2.066 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified10.783 +/- 2.169 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified14.96 +/- 1.994 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified10.49 +/- 2.401 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified12.082 +/- 2.028 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified13.422 +/- 2.406 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified12.467 +/- 2.747 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified77.746 +/- 67.635 uMAdult (>18 years old)Male
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected and Quantified158.858 +/- 122.829 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified171.960 +/- 184.243 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected and Quantified308.709 +/- 208.809 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified355.384 +/- 293.970 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified6.551 +/- 4.831 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected and Quantified9.474 (3.423-40.377) nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified13.9 +/- 3.52 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified19.5 +/- 8.70 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 427 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 427 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 427 details
UrineDetected and Quantified0.35-0.63 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified106.0 +/- 41.0 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified4.2 (1.9-6.5) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified<10.35 umol/mmol creatinineChildren (1 - 18 years old)Both
Normal
    • BC Children's Hos...
 details
UrineDetected and Quantified0.52 (0.30-0.85) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
UrineDetected and Quantified6.631 +/- 4.733 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.50-0.75 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.1452 +/- 0.133 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.1 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified145.038 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified3.6 (1.4 -7.5) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified4.7 (1.2-10.5) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified1.374 +/- 0.307 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified4.042 +/- 0.851 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Cryptosporidium infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Metastatic melanoma		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
UrineDetected and Quantified3.125 +/- 2.259 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified203.487 +/- 194.928 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Schizophrenia
  1. Koike S, Bundo M, Iwamoto K, Suga M, Kuwabara H, Ohashi Y, Shinoda K, Takano Y, Iwashiro N, Satomura Y, Nagai T, Natsubori T, Tada M, Yamasue H, Kasai K: A snapshot of plasma metabolites in first-episode schizophrenia: a capillary electrophoresis time-of-flight mass spectrometry study. Transl Psychiatry. 2014 Apr 8;4:e379. doi: 10.1038/tp.2014.19. [PubMed:24713860 ]
Asthma
  1. Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Metastatic melanoma
  1. Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB03793
Phenol Explorer Compound ID427
FooDB IDFDB008739
KNApSAcK IDC00000207
Chemspider ID238
KEGG Compound IDC00539
BioCyc IDBENZOATE
BiGG ID34156
Wikipedia LinkBenzoic_Acid
METLIN ID1297
PubChem Compound243
PDB IDNot Available
ChEBI ID30746
Food Biomarker OntologyNot Available
VMH IDBZ
MarkerDB IDMDB00000348
Good Scents IDNot Available
References
Synthesis ReferenceHronec, Milan; Mikula, Oldrich; Kopernicky, Ivan; Bucko, Milos; Danilla, Frantisek; Hlinistak, Karol. Process for benzoic acid manufacture. Czech. (1987), 3 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Jones MR, Kopple JD, Swendseid ME: Phenylalanine metabolism in uremic and normal man. Kidney Int. 1978 Aug;14(2):169-79. [PubMed:357810 ]
  2. Nathan D, Sakr A, Lichtin JL, Bronaugh RL: In vitro skin absorption and metabolism of benzoic acid, p-aminobenzoic acid, and benzocaine in the hairless guinea pig. Pharm Res. 1990 Nov;7(11):1147-51. [PubMed:2293213 ]
  3. Downard CD, Roberts LJ 2nd, Morrow JD: Topical benzoic acid induces the increased biosynthesis of prostaglandin D2 in human skin in vivo. Clin Pharmacol Ther. 1995 Apr;57(4):441-5. [PubMed:7712673 ]
  4. Temellini A, Mogavero S, Giulianotti PC, Pietrabissa A, Mosca F, Pacifici GM: Conjugation of benzoic acid with glycine in human liver and kidney: a study on the interindividual variability. Xenobiotica. 1993 Dec;23(12):1427-33. [PubMed:8135043 ]
  5. Dix KJ, Coleman DP, Jeffcoat AR: Comparative metabolism and disposition of gemfibrozil in male and female Sprague-Dawley rats and Syrian golden hamsters. Drug Metab Dispos. 1999 Jan;27(1):138-46. [PubMed:9884323 ]
  6. Parry GE, Bunge AL, Silcox GD, Pershing LK, Pershing DW: Percutaneous absorption of benzoic acid across human skin. I. In vitro experiments and mathematical modeling. Pharm Res. 1990 Mar;7(3):230-6. [PubMed:2339094 ]
  7. Nielsen NM, Bundgaard H: Glycolamide esters as biolabile prodrugs of carboxylic acid agents: synthesis, stability, bioconversion, and physicochemical properties. J Pharm Sci. 1988 Apr;77(4):285-98. [PubMed:3379586 ]
  8. Killackey JJ, Killackey BA, Philp RB: Cyclic nucleotide phosphodiesterase inhibition by a benzoic acid derivative. Agents Actions. 1985 Dec;17(2):192-6. [PubMed:2420162 ]
  9. Nacht S, Yeung D, Beasley JN Jr, Anjo MD, Maibach HI: Benzoyl peroxide: percutaneous penetration and metabolic disposition. J Am Acad Dermatol. 1981 Jan;4(1):31-7. [PubMed:7204686 ]
  10. LeBel M, Ferron L, Masson M, Pichette J, Carrier C: Benzyl alcohol metabolism and elimination in neonates. Dev Pharmacol Ther. 1988;11(6):347-56. [PubMed:3229281 ]
  11. Beloborodova N, Bairamov I, Olenin A, Shubina V, Teplova V, Fedotcheva N: Effect of phenolic acids of microbial origin on production of reactive oxygen species in mitochondria and neutrophils. J Biomed Sci. 2012 Oct 12;19:89. doi: 10.1186/1423-0127-19-89. [PubMed:23061754 ]
  12. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  13. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Enzymes

Enzyme Details
1. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Benzoic acid → 6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
3. Liver carboxylesterase 1
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
Cocaine + Water → Ecgonine methyl ester + Benzoic aciddetails
Enzyme Details
4. Cocaine esterase
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Shows high catalytic efficiency for hydrolysis of cocaine, 4-methylumbelliferyl acetate, heroin and 6-monoacetylmorphine.
Gene Name:
CES2
Uniprot ID:
O00748
Molecular weight:
68898.39
Reactions
Cocaine + Water → Ecgonine methyl ester + Benzoic aciddetails
Enzyme Details
5. Acylphosphatase-2
General function:
Involved in acylphosphatase activity
Specific function:
Its physiological role is not yet clear.
Gene Name:
ACYP2
Uniprot ID:
P14621
Molecular weight:
11139.52
Reactions
Benzoyl phosphate + Water → Benzoic acid + Phosphatedetails
Enzyme Details
6. Acylphosphatase-1
General function:
Involved in acylphosphatase activity
Specific function:
Its physiological role is not yet clear.
Gene Name:
ACYP1
Uniprot ID:
P07311
Molecular weight:
11260.84
Reactions
Benzoyl phosphate + Water → Benzoic acid + Phosphatedetails
Enzyme Details
7. Glycine N-acyltransferase
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Reactions
Benzoic acid → Hippuric aciddetails
Enzyme Details
8. Carboxylesterase 5A
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs (By similarity).
Gene Name:
CES5A
Uniprot ID:
Q6NT32
Molecular weight:
63925.82