Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-09-17 03:51:29 UTC |
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Update Date | 2023-02-21 17:32:12 UTC |
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HMDB ID | HMDB0131138 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid |
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Description | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in human gut microbiota. |
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Structure | COC1=C(O)C=C(CCC(O)=O)C=C1 InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) |
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Synonyms | Value | Source |
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3-(3-Hydroxy-4-methoxyphenyl)propanoate | Generator | 3-(3'-Hydroxy-4'-methoxyphenyl)propanoic acid | HMDB | 3-(3-Hydroxy-4-methoxyphenyl)propanoic acid | HMDB |
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Chemical Formula | C10H12O4 |
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Average Molecular Weight | 196.202 |
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Monoisotopic Molecular Weight | 196.073558866 |
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IUPAC Name | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid |
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Traditional Name | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(CCC(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) |
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InChI Key | ZVIJTQFTLXXGJA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 3-phenylpropanoic-acid
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- 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 | Not Available |
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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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3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TMS,isomer #1 | COC1=CC=C(CCC(=O)O)C=C1O[Si](C)(C)C | 1907.7 | Semi standard non polar | 33892256 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TMS,isomer #2 | COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1O | 1835.4 | Semi standard non polar | 33892256 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid,2TMS,isomer #1 | COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1894.8 | Semi standard non polar | 33892256 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TBDMS,isomer #1 | COC1=CC=C(CCC(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 2144.3 | Semi standard non polar | 33892256 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TBDMS,isomer #2 | COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1O | 2086.0 | Semi standard non polar | 33892256 | 3-(3-hydroxy-4-methoxyphenyl)propanoic acid,2TBDMS,isomer #1 | COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2365.7 | 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-(3-hydroxy-4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uds-1900000000-d2b896617e8d2e927857 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00fr-9063000000-f762636b0a794174347b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic 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-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Positive-QTOF | splash10-002b-0900000000-633eca713470d436cb38 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Positive-QTOF | splash10-0ufs-1900000000-f0088f3d51f653a3f976 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Positive-QTOF | splash10-0fi0-6900000000-b3cbf0c045d58f464d5a | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Negative-QTOF | splash10-0002-0900000000-81fc5d9d02982cbbe206 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Negative-QTOF | splash10-0002-0900000000-ceab09463f0e22c23aa4 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Negative-QTOF | splash10-002v-2900000000-f273a5996eaab4dc737a | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Positive-QTOF | splash10-0f9i-0900000000-99f54faf9cdfa260bccb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Positive-QTOF | splash10-052r-1900000000-c7266ad1ba0a02134c8b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Positive-QTOF | splash10-0fvi-9700000000-c17f5b8e0501c47462dc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Negative-QTOF | splash10-0udj-0900000000-fcf0315d4eb3842d3679 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Negative-QTOF | splash10-000i-1900000000-b16ed7b20350bd8f13ce | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Negative-QTOF | splash10-000i-1900000000-fe0bcded0b30d48f2861 | 2021-09-23 | 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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