Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-03-04 20:36:14 UTC |
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Update Date | 2023-02-21 17:29:25 UTC |
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HMDB ID | HMDB0059809 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-benzenepropanedioate |
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Description | 4-Hydroxy-benzenepropanedioate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Hydroxy-benzenepropanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)CC(=O)OC1=CC=C(O)C=C1 InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12) |
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Synonyms | Value | Source |
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4-Hydroxy-benzenepropanedioic acid | Generator | 3-(4-Hydroxyphenoxy)-3-oxopropanoate | Generator |
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Chemical Formula | C9H8O5 |
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Average Molecular Weight | 196.1568 |
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Monoisotopic Molecular Weight | 196.037173366 |
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IUPAC Name | 3-(4-hydroxyphenoxy)-3-oxopropanoic acid |
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Traditional Name | 3-(4-hydroxyphenoxy)-3-oxopropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(=O)OC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12) |
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InChI Key | LEOVWDSHDAVANJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen 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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4-Hydroxy-benzenepropanedioate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O)C=C1 | 1884.6 | Semi standard non polar | 33892256 | 4-Hydroxy-benzenepropanedioate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(OC(=O)CC(=O)O)C=C1 | 1828.9 | Semi standard non polar | 33892256 | 4-Hydroxy-benzenepropanedioate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O[Si](C)(C)C)C=C1 | 1918.1 | Semi standard non polar | 33892256 | 4-Hydroxy-benzenepropanedioate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O)C=C1 | 2107.6 | Semi standard non polar | 33892256 | 4-Hydroxy-benzenepropanedioate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(OC(=O)CC(=O)O)C=C1 | 2094.6 | Semi standard non polar | 33892256 | 4-Hydroxy-benzenepropanedioate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2380.0 | 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 - 4-Hydroxy-benzenepropanedioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fr-5900000000-9024e1954b77c6dd0c32 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-benzenepropanedioate GC-MS (2 TMS) - 70eV, Positive | splash10-00yi-6910000000-4d234399fade28cd46a9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-benzenepropanedioate 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 - 4-Hydroxy-benzenepropanedioate 10V, Positive-QTOF | splash10-004i-1900000000-31c0d34373e5dfdcba27 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Positive-QTOF | splash10-0ik9-3900000000-a6251c8af2be75862374 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Positive-QTOF | splash10-000x-9100000000-c9252782eca2d60acc8f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Negative-QTOF | splash10-0k92-1900000000-fdb42350ad8bd8e919e2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Negative-QTOF | splash10-0a4i-2900000000-d7908a48906f88611469 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Negative-QTOF | splash10-0a4i-8900000000-19825bc03f93f83336df | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Positive-QTOF | splash10-03dj-0900000000-585c84c569a3e11bb5c8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Positive-QTOF | splash10-01q9-6900000000-1e6c6d3e86d2c7cb4fbe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Positive-QTOF | splash10-0a4i-6900000000-84782dc0e0f9f75b4865 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Negative-QTOF | splash10-0a4i-0900000000-aca8a1caa505769451ba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Negative-QTOF | splash10-0a4i-1900000000-4370be89099ae66029ed | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Negative-QTOF | splash10-0a4i-7900000000-bd76526c96e56dd987bd | 2021-09-25 | 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 |
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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