Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:44 UTC |
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Update date | 2019-11-26 02:55:31 UTC |
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Primary ID | FDB000848 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,5-Dihydroxybenzoic acid |
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Description | 3,5-Dihydroxybenzoic acid, also known as alpha-resorcylic acid or a-resorcylate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3,5-Dihydroxybenzoic acid is found, on average, in the highest concentration within beer. 3,5-Dihydroxybenzoic acid has also been detected, but not quantified in, several different foods, such as grape wine, nuts, peanuts (Arachis hypogaea), and pulses. This could make 3,5-dihydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,5-Dihydroxybenzoic acid. |
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CAS Number | 99-10-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H6O4 |
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IUPAC name | 3,5-dihydroxybenzoic acid |
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InChI Identifier | InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) |
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InChI Key | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1=CC(O)=CC(O)=C1 |
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Average Molecular Weight | 154.121 |
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Monoisotopic Molecular Weight | 154.026608673 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Hydroxybenzoic acid derivatives |
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Alternative Parents | |
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Substituents | - Hydroxybenzoic acid
- Benzoic acid
- Resorcinol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Foods | Cocoa and cocoa products Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3,5-Dihydroxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f79-2900000000-46dcc0b7ed6c27ee5f7c | Spectrum | Predicted GC-MS | 3,5-Dihydroxybenzoic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05ai-4092000000-a4387f9715089c352d97 | Spectrum | Predicted GC-MS | 3,5-Dihydroxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 15V, Negative | Not Available | 2019-09-10 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0019-9000000000-8b567108e3513c709ebd | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9300000000-7f42a86a9537534fc938 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-44e9110e4a5fb09d17c2 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-004ea53dae9593c251b3 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-8314761384814f791220 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9700000000-9ee7d6c075af3dc0245c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-0fd6d253983c87b951d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-0900000000-fceb71e190d0e9b6a22a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7900000000-3f3552574ef874889467 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bti-0900000000-74eac3492e2dc880b739 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-1900000000-e54b4355f1c22f9d7ba6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9100000000-e2fcd97e4e6a1d18054a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pb9-0900000000-8723f5ec68dd69c226c8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-83aa7ada53ca7119e12b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-d56c533cac680e72de25 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7146 |
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ChEMBL ID | CHEMBL95308 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7424 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 436 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB13677 |
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CRC / DFC (Dictionary of Food Compounds) ID | BJS09-O:BJS09-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALPHA-RESORCYLIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00016318 |
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HET ID | 34D |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | 436 |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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