Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-08 14:58:41 UTC |
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Update Date | 2023-02-21 17:18:39 UTC |
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HMDB ID | HMDB0029170 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-4-methoxymandelate |
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Description | 3-Hydroxy-4-methoxymandelate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3-Hydroxy-4-methoxymandelate. |
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Structure | COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1 |
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Synonyms | Value | Source |
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3-Hydroxy-4-methoxymandelic acid | Generator | (2R)-2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate | HMDB |
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Chemical Formula | C9H10O5 |
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Average Molecular Weight | 198.1727 |
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Monoisotopic Molecular Weight | 198.05282343 |
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IUPAC Name | (2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid |
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Traditional Name | (R)-hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1 |
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InChI Key | PXMUSCHKJYFZFD-MRVPVSSYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Alpha-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Alcohol
- Organooxygen compound
- Carbonyl group
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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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 | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | 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-Hydroxy-4-methoxymandelate,1TMS,isomer #1 | COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C | 1884.0 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,1TMS,isomer #2 | COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O | 1838.4 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,1TMS,isomer #3 | COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O | 1823.3 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TMS,isomer #1 | COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C | 1886.1 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TMS,isomer #2 | COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1875.6 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TMS,isomer #3 | COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O | 1875.8 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,3TMS,isomer #1 | COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1909.2 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #1 | COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 2167.3 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #2 | COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O | 2142.1 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #3 | COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O | 2081.3 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #1 | COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 2408.8 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #2 | COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2354.2 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #3 | COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O | 2358.8 | Semi standard non polar | 33892256 | 3-Hydroxy-4-methoxymandelate,3TBDMS,isomer #1 | COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2579.6 | 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-Hydroxy-4-methoxymandelate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2900000000-1fd1a453ea81dd1c7808 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (3 TMS) - 70eV, Positive | splash10-009t-7296100000-11830c7fa95cff9a4113 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate 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-Hydroxy-4-methoxymandelate 10V, Positive-QTOF | splash10-0f8a-0900000000-71a894d13dd78677c00d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOF | splash10-0udi-0900000000-15b53768383bbf7499eb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOF | splash10-0kos-4900000000-e7bc8d15e49329862b05 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOF | splash10-0f6t-0900000000-1308d37a2313f5479365 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOF | splash10-0fmj-0900000000-aa3f51b110819fa265a3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOF | splash10-0ab9-3900000000-f3c647d6ecf922a49e26 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOF | splash10-0f6t-0900000000-594e909b0ce1ebee3028 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOF | splash10-0kmr-1900000000-05ec6b9233fb88ff9020 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOF | splash10-0pbd-7900000000-c4a9bf0366e92f73e9ac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Positive-QTOF | splash10-000t-0900000000-29ad0b182f864b932572 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOF | splash10-057r-0900000000-abae62124026ee65f332 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOF | splash10-0umi-9400000000-51af167cd0f6e96b60ce | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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