Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-04-09 21:17:51 UTC |
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Update Date | 2021-09-14 15:46:31 UTC |
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HMDB ID | HMDB0059985 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate |
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Description | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 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',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a 1,2-benzenediol moiety. |
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Structure | OC1=C(O)C(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1 InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17) |
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Synonyms | Value | Source |
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5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-3'-O-sulfate | Generator | 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-3'-O-sulfuric acid | Generator | 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-3'-O-sulphate | Generator | 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-3'-O-sulphuric acid | Generator | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulfate | Generator | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulfuric acid | Generator | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphuric acid | Generator | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-3'-O-sulfate | Generator | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-3'-O-sulfuric acid | Generator | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-3'-O-sulphate | Generator | 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-3'-O-sulphuric acid | Generator | {2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonate | Generator | {2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonate | Generator | {2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonic acid | Generator |
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Chemical Formula | C11H12O8S |
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Average Molecular Weight | 304.273 |
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Monoisotopic Molecular Weight | 304.02528805 |
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IUPAC Name | {2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2,3-dihydroxy-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(CC2CCC(=O)O2)=CC(OS(O)(=O)=O)=C1O |
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InChI Identifier | InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17) |
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InChI Key | OMISYDASOKPVDK-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
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 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
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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 | 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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5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O)=C1O | 2667.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TMS,isomer #2 | C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O | 2661.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O | 2663.8 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C | 2698.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O | 2707.3 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TMS,isomer #3 | C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C | 2694.8 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 2725.0 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 2787.8 | Standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C | 3391.4 | Standard polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O)=C1O | 2931.2 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O | 2909.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O | 2910.8 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C | 3201.0 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O | 3212.4 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3175.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3417.7 | Semi standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3585.4 | Standard non polar | 33892256 | 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3542.2 | Standard 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',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0059-4390000000-e40ca8cdf847202c8b46 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate GC-MS (2 TMS) - 70eV, Positive | splash10-00bi-4009200000-914eb315e4ee168c9de0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 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',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 10V, Positive-QTOF | splash10-0a4i-0097000000-01839b5a5c606d3a4afa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 20V, Positive-QTOF | splash10-0550-2290000000-4036650cc94dd83fa8b2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 40V, Positive-QTOF | splash10-00y0-6910000000-85662d263cd51a1b7768 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 10V, Negative-QTOF | splash10-0udi-0039000000-21fb571b1b57076f98a7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 20V, Negative-QTOF | splash10-05fr-2491000000-daee390eac8d7a4eb4ba | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate 40V, Negative-QTOF | splash10-004l-9410000000-99f16fb789ec3fdf75a4 | 2017-10-06 | 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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