Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:43 UTC |
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Update date | 2020-02-24 19:10:15 UTC |
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Primary ID | FDB000823 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,4,6-Trihydroxybenzoic acid |
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Description | 2,4,6-Trihydroxybenzoic acid 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. 2,4,6-Trihydroxybenzoic acid is found, on average, in the highest concentration within garden onions (Allium cepa). 2,4,6-Trihydroxybenzoic acid has also been detected, but not quantified in, several different foods, such as garden onion (var.), green onion, onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make 2,4,6-trihydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Trihydroxybenzoic acid. |
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CAS Number | 83-30-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H6O5 |
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IUPAC name | 2,4,6-trihydroxybenzoic acid |
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InChI Identifier | InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) |
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InChI Key | IBHWREHFNDMRPR-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1=C(O)C=C(O)C=C1O |
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Average Molecular Weight | 170.1195 |
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Monoisotopic Molecular Weight | 170.021523302 |
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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 | - Trihydroxybenzoic acid
- Hydroxybenzoic acid
- Salicylic acid
- Salicylic acid or derivatives
- Benzenetriol
- Benzoic acid
- Phloroglucinol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | 2,4,6-Trihydroxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0umi-2900000000-817c3b11ae8bfc6972f8 | Spectrum | Predicted GC-MS | 2,4,6-Trihydroxybenzoic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xu-5009300000-7bf303dc808837ac6b87 | Spectrum | Predicted GC-MS | 2,4,6-Trihydroxybenzoic 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0900000000-6f5a05f0a1f1fabc7b5e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-9bbbbeb14dc5d16721d6 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-2900000000-110073efc9a8e36a1d97 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-0900000000-42ad88f59d34042c63da | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-696835a012e60ef9aa7b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5900000000-76b76d65bdfedc16269c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-0900000000-622e0d10b47d1b353c5e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-3900000000-86a860b7cde8b3efdfb3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9200000000-ff5f97465ce4e49ed564 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gdi-0900000000-3d15d946106151761f4d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-4900000000-869402c47c6ca0c6f385 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-8157d90880aa15c28ac1 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 59891 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 66520 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29649 |
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CRC / DFC (Dictionary of Food Compounds) ID | BJJ33-Y:BJJ33-Y |
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EAFUS ID | Not Available |
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Dr. Duke ID | PHLOROGLUCINOL-CARBOXYLIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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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 | Not Available |
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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).
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