| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2018-06-25 21:45:49 UTC |
|---|
| Update Date | 2020-06-04 20:49:43 UTC |
|---|
| BMDB ID | BMDB0062037 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Benzoic acid |
|---|
| Description | Benzoic acid, also known as benzoate or acide benzoique, 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. Benzoic acid exists as a solid, possibly soluble (in water), and a weakly acidic compound (based on its pKa) molecule. Benzoic acid exists in all living species, ranging from bacteria to humans. Benzoic acid is a potentially toxic compound. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Acide benzoique | ChEBI | | Aromatic carboxylic acid | ChEBI | | Benzenecarboxylic acid | ChEBI | | Benzeneformic acid | ChEBI | | Benzenemethanoic acid | ChEBI | | Benzoesaeure | ChEBI | | Dracylic acid | ChEBI | | e210 | ChEBI | | Phenylcarboxylic acid | ChEBI | | Phenylformic acid | ChEBI | | Aromatic carboxylate | Generator | | Benzenecarboxylate | Generator | | Benzeneformate | Generator | | Benzenemethanoate | Generator | | Dracylate | Generator | | Phenylcarboxylate | Generator | | Phenylformate | Generator | | Benzoate | Generator | | Benzenemethonic acid | HMDB | | Benzoic acid sodium salt | HMDB | | Carboxybenzene | HMDB | | Diacylate | HMDB | | Diacylic acid | HMDB | | Oracylic acid | HMDB | | Sodium benzoate | HMDB | | Sodium benzoic acid | HMDB | | Acid, benzoic | HMDB | | Kendall brand OF benzoic acid sodium salt | HMDB | | Benzoate, potassium | HMDB | | Potassium benzoate | HMDB | | Ucephan | HMDB |
|
|---|
| Chemical Formula | C7H6O2 |
|---|
| Average Molecular Weight | 122.123 |
|---|
| Monoisotopic Molecular Weight | 122.036779433 |
|---|
| IUPAC Name | benzoic acid |
|---|
| Traditional Name | benzoic acid |
|---|
| CAS Registry Number | 65-85-0 |
|---|
| 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 Key | WPYMKLBDIGXBTP-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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzoic acids and derivatives |
|---|
| Direct Parent | Benzoic 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 Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Detected and Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | - Cytoplasm
- Endoplasmic reticulum
|
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | 122.4 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 3.4 mg/mL at 25 °C | Not Available | | LogP | 1.87 | HANSCH,C ET AL. (1995) |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| Biological Properties |
|---|
| Cellular Locations | - Cytoplasm
- Endoplasmic reticulum
|
|---|
| Biospecimen Locations | - Bladder
- Fibroblasts
- Kidney
- Liver
- Mammary Gland
- Milk
- Placenta
- Ruminal Fluid
- Semen
- Testis
- Urine
|
|---|
| Pathways | |
|---|
| Normal Concentrations |
|---|
| |
| Bladder | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Fibroblasts | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Kidney | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Liver | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Liver | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Placenta | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 57.4 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 72.3 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 45.9 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 52.6 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 37.4 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 53.9 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 38.2 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 36.9 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 53 +/- 21 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 70 +/- 23 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 52 +/- 33 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 49 +/- 10 uM | Not Specified | Not Specified | Normal | | details | | Ruminal Fluid | Detected and Quantified | 49 +/- 10 uM | Not Specified | Not Specified | Normal | | details | | Semen | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Semen | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Testis | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
|---|
| Abnormal Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | HMDB0001870 |
|---|
| DrugBank ID | DB03793 |
|---|
| Phenol Explorer Compound ID | 427 |
|---|
| FooDB ID | FDB008739 |
|---|
| KNApSAcK ID | C00000207 |
|---|
| Chemspider ID | 238 |
|---|
| KEGG Compound ID | C00539 |
|---|
| BioCyc ID | BENZOATE |
|---|
| BiGG ID | 34156 |
|---|
| Wikipedia Link | Benzoic_Acid |
|---|
| METLIN ID | 1297 |
|---|
| PubChem Compound | 243 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | 30746 |
|---|
| References |
|---|
| Synthesis Reference | Hronec, 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) | Not Available |
|---|
| General References | - Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]
- Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]
|
|---|
