Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:57:25 UTC |
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Update Date | 2022-03-07 02:56:57 UTC |
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HMDB ID | HMDB0041286 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone |
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Description | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone has been detected, but not quantified in, alcoholic beverages. This could make 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone. |
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Structure | COC1=C(O)C=CC(=C1)C(=O)C(O)CO InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3 |
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Synonyms | Value | Source |
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2,3,4'-Trihydroxy-3'-methoxypropiophenone | HMDB | C-Veratroylglycol | HMDB |
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Chemical Formula | C10H12O5 |
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Average Molecular Weight | 212.1993 |
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Monoisotopic Molecular Weight | 212.068473494 |
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IUPAC Name | 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
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Traditional Name | 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
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CAS Registry Number | 168293-10-5 |
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SMILES | COC1=C(O)C=CC(=C1)C(=O)C(O)CO |
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InChI Identifier | InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3 |
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InChI Key | UTXNRISXYKZJTH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Aryl alkyl ketone
- Benzoyl
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Acyloin
- Monocyclic benzene moiety
- Benzenoid
- Beta-hydroxy ketone
- Monosaccharide
- Alpha-hydroxy ketone
- 1,2-diol
- Secondary alcohol
- Ether
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- 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 | Not Available |
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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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2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #1 | COC1=CC(C(=O)C(O)CO)=CC=C1O[Si](C)(C)C | 2035.9 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #2 | COC1=CC(C(=O)C(CO)O[Si](C)(C)C)=CC=C1O | 1976.8 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TMS,isomer #3 | COC1=CC(C(=O)C(O)CO[Si](C)(C)C)=CC=C1O | 2006.6 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #1 | COC1=CC(C(=O)C(CO)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2065.6 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #2 | COC1=CC(C(=O)C(O)CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2067.9 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TMS,isomer #3 | COC1=CC(C(=O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O | 2030.8 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,3TMS,isomer #1 | COC1=CC(C(=O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2073.3 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #1 | COC1=CC(C(=O)C(O)CO)=CC=C1O[Si](C)(C)C(C)(C)C | 2259.0 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #2 | COC1=CC(C(=O)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O | 2267.1 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,1TBDMS,isomer #3 | COC1=CC(C(=O)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O | 2266.0 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #1 | COC1=CC(C(=O)C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 2544.6 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #2 | COC1=CC(C(=O)C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 2518.4 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,2TBDMS,isomer #3 | COC1=CC(C(=O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O | 2524.2 | Semi standard non polar | 33892256 | 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone,3TBDMS,isomer #1 | COC1=CC(C(=O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 2742.5 | 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 - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1900000000-e728420af27e46b71c31 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone GC-MS (3 TMS) - 70eV, Positive | splash10-03k9-9323700000-cf5b41d7287f0c7fc61e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone , positive-QTOF | splash10-0ik9-0590000000-a5cc104b7dc2088e44bd | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone , positive-QTOF | splash10-0w29-0910000000-50e552164b9d98df5205 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Positive-QTOF | splash10-03di-1980000000-a345dde497e66e4cda84 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Positive-QTOF | splash10-0w2a-2910000000-fd950ddae992370db12f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Positive-QTOF | splash10-0r6u-8900000000-2192af02cd625a36b9e3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Negative-QTOF | splash10-03di-1590000000-c58273c041ff41548161 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Negative-QTOF | splash10-03dl-2910000000-970dca6ae3aaee25b16f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Negative-QTOF | splash10-0a4l-9400000000-f9fcf8fb9b834b358dc7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Positive-QTOF | splash10-0ika-4950000000-1bb95d80200e53ad1d12 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Positive-QTOF | splash10-00di-9500000000-8ec63690fc28504c5526 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Positive-QTOF | splash10-0udi-9600000000-4d8503f18dcd0bb4854d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 10V, Negative-QTOF | splash10-0ik9-1970000000-0535e2eee58599da1e5c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 20V, Negative-QTOF | splash10-000i-0900000000-164c527b7d533868b5f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone 40V, Negative-QTOF | splash10-0a4i-9730000000-9572811e0e87ee31847f | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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