Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:38 UTC |
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Update date | 2019-11-26 03:13:44 UTC |
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Primary ID | FDB016760 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | o-Ferulic acid |
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Description | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid has been detected, but not quantified in, common wheats (Triticum aestivum). This could make 3-(2-hydroxy-3-methoxyphenyl)-2-propenoic 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-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid. |
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CAS Number | 3626-94-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H10O4 |
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IUPAC name | (2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
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InChI Identifier | InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+ |
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InChI Key | VZFPHVWLPRCAGD-AATRIKPKSA-N |
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Isomeric SMILES | COC1=CC=CC(\C=C\C(O)=O)=C1O |
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Average Molecular Weight | 194.184 |
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Monoisotopic Molecular Weight | 194.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acids |
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Alternative Parents | |
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Substituents | - Cinnamic acid
- Coumaric acid or derivatives
- Hydroxycinnamic acid
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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Role | Biological role: |
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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 | o-Ferulic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004m-0900000000-e7de9cfa895e19d3fdd3 | Spectrum | Predicted GC-MS | o-Ferulic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-7494000000-7d3805761509b289208e | Spectrum | Predicted GC-MS | o-Ferulic 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 | splash10-002b-0900000000-b2737e2bb2b3e29d1c2d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1900000000-f08a169de3bec4e33b42 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00vi-9800000000-ef30f17684674bad1995 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-6d81c5b753e9fb152806 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-f7079d7a24d15f4eaabd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0564-2900000000-de98d89bab6dc657443f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0900000000-97ce251989919a56b869 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-43e9cd0a4c68c7d83c9c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ba-7900000000-aefd94e0ed8c4e65f01f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-2bddd554f2682b7c0b41 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-21fb08b2b2af109ffe26 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-8487a6507ca1e209de5d | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4575887 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5463156 |
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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 | HMDB37644 |
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CRC / DFC (Dictionary of Food Compounds) ID | CND06-B:KTD33-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | ORTHOFERULIC-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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