Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:53:37 UTC |
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Update Date | 2023-02-21 17:25:55 UTC |
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HMDB ID | HMDB0037644 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic 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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Structure | COC1=CC=CC(\C=C\C(O)=O)=C1O 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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Synonyms | Value | Source |
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3-(2-Hydroxy-3-methoxyphenyl)-2-propenoate | Generator | 2-Hydroxy-3-methoxycinnamic acid | HMDB | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid, 9ci | HMDB | O-Ferulic acid | HMDB | Orthoferulic acid | HMDB | (2E)-3-(2-Hydroxy-3-methoxyphenyl)prop-2-enoate | Generator | O-Ferulate | Generator |
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Chemical Formula | C10H10O4 |
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Average Molecular Weight | 194.184 |
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Monoisotopic Molecular Weight | 194.057908808 |
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IUPAC Name | (2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
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Traditional Name | (2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
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CAS Registry Number | 3626-94-6 |
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SMILES | COC1=CC=CC(\C=C\C(O)=O)=C1O |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 183 - 184 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 7191 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TMS,isomer #1 | COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C)=C1O | 1988.6 | Semi standard non polar | 33892256 | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TMS,isomer #2 | COC1=CC=CC(/C=C/C(=O)O)=C1O[Si](C)(C)C | 1971.9 | Semi standard non polar | 33892256 | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,2TMS,isomer #1 | COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 2000.9 | Semi standard non polar | 33892256 | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TBDMS,isomer #1 | COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=C1O | 2238.8 | Semi standard non polar | 33892256 | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TBDMS,isomer #2 | COC1=CC=CC(/C=C/C(=O)O)=C1O[Si](C)(C)C(C)(C)C | 2274.9 | Semi standard non polar | 33892256 | 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,2TBDMS,isomer #1 | COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2515.0 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004m-0900000000-e7de9cfa895e19d3fdd3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00di-7494000000-7d3805761509b289208e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Positive-QTOF | splash10-002b-0900000000-b2737e2bb2b3e29d1c2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Positive-QTOF | splash10-0002-1900000000-f08a169de3bec4e33b42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Positive-QTOF | splash10-00vi-9800000000-ef30f17684674bad1995 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Negative-QTOF | splash10-0006-0900000000-6d81c5b753e9fb152806 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Negative-QTOF | splash10-0006-0900000000-f7079d7a24d15f4eaabd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Negative-QTOF | splash10-0564-2900000000-de98d89bab6dc657443f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Positive-QTOF | splash10-002b-0900000000-97ce251989919a56b869 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Positive-QTOF | splash10-0002-0900000000-43e9cd0a4c68c7d83c9c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Positive-QTOF | splash10-01ba-7900000000-aefd94e0ed8c4e65f01f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Negative-QTOF | splash10-0002-0900000000-2bddd554f2682b7c0b41 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Negative-QTOF | splash10-001i-0900000000-21fb08b2b2af109ffe26 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Negative-QTOF | splash10-001i-0900000000-8487a6507ca1e209de5d | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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