Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-08 14:59:18 UTC |
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Update Date | 2021-09-14 15:47:12 UTC |
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HMDB ID | HMDB0029191 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate |
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Description | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate, also known as dihydroxyphenyl-g-valerolactone-O-sulfuric acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5'-(3',4'-dihydroxyphenyl)-gamma-valerolactone sulfate a potential biomarker for the consumption of these foods. 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate. |
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Structure | OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) |
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Synonyms | Value | Source |
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Dihydroxyphenyl-gamma-valerolactone-O-sulfate | ChEBI | Dihydroxyphenyl-g-valerolactone-O-sulfate | Generator | Dihydroxyphenyl-g-valerolactone-O-sulfuric acid | Generator | Dihydroxyphenyl-g-valerolactone-O-sulphate | Generator | Dihydroxyphenyl-g-valerolactone-O-sulphuric acid | Generator | Dihydroxyphenyl-gamma-valerolactone-O-sulfuric acid | Generator | Dihydroxyphenyl-gamma-valerolactone-O-sulphate | Generator | Dihydroxyphenyl-gamma-valerolactone-O-sulphuric acid | Generator | Dihydroxyphenyl-γ-valerolactone-O-sulfate | Generator | Dihydroxyphenyl-γ-valerolactone-O-sulfuric acid | Generator | Dihydroxyphenyl-γ-valerolactone-O-sulphate | Generator | Dihydroxyphenyl-γ-valerolactone-O-sulphuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfate | Generator | 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphate | Generator | 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphate | Generator | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfate | Generator | 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfuric acid | Generator | 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphate | Generator | 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphuric acid | Generator | 5-(3-hydroxyphenyl)-gamma-valerolactone-4-sulfate | HMDB | 2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid | HMDB | 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-sulfate | HMDB | 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | HMDB | 5-(4-hydroxyphenyl)-gamma-valerolactone-3-sulfate | HMDB | [2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate | HMDB |
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Chemical Formula | C11H12O7S |
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Average Molecular Weight | 288.274 |
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Monoisotopic Molecular Weight | 288.030373428 |
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IUPAC Name | {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) |
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InChI Key | YAXFVDUJDAQPTJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Gamma butyrolactone
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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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5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O | 2533.8 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1O | 2509.1 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C | 2555.2 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C | 2548.7 | Standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O | 2782.3 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1O | 2762.0 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3063.9 | Semi standard non polar | 33892256 | 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3079.6 | 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 - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-5490000000-fae5e74c249c332b6734 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9154000000-5e9e8f922f8019f74ea7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 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 - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 10V, Positive-QTOF | splash10-000i-0090000000-8fb5c64c3c5eddca1ec8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 20V, Positive-QTOF | splash10-06y9-2390000000-4fcb27d1b6f1f2dd0dfa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 40V, Positive-QTOF | splash10-0udv-9300000000-ab0745de085a7e9e2572 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 10V, Negative-QTOF | splash10-000i-0090000000-27ca8d79c5eeac9d8e4e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 20V, Negative-QTOF | splash10-0a4r-2490000000-bc31108c60fec628502f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 40V, Negative-QTOF | splash10-01ox-9300000000-d55d868eed23bbe117b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 10V, Positive-QTOF | splash10-00dr-0190000000-dcd5f181d5e8c68fa109 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 20V, Positive-QTOF | splash10-00di-0920000000-b6071a5a1409814c6ecf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 40V, Positive-QTOF | splash10-0ab9-0900000000-6fab21393666b06e184c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 10V, Negative-QTOF | splash10-000i-0090000000-08dae3af42bc01fd0f9a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 20V, Negative-QTOF | splash10-014i-2190000000-29d1f1aa3a8b77aa179b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 40V, Negative-QTOF | splash10-00dj-6910000000-ce8a3e0926b9bff8584e | 2021-09-23 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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