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 21:17:16 UTC |
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Update Date | 2022-09-22 18:35:11 UTC |
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HMDB ID | HMDB0059975 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate |
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Description | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17) |
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Synonyms | Value | Source |
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4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulfate | Generator | 4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulphate | Generator | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulfuric acid | Generator | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphuric acid | Generator |
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Chemical Formula | C11H14O7S |
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Average Molecular Weight | 290.29 |
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Monoisotopic Molecular Weight | 290.046023492 |
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IUPAC Name | 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid |
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Traditional Name | 4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1 |
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InChI Identifier | InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17) |
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InChI Key | DMBFBGLRQKIWGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Sulfated fatty acids |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Sulfated fatty acid
- Arylsulfate
- Medium-chain hydroxy acid
- Phenoxy compound
- Medium-chain fatty acid
- Hydroxy fatty acid
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #1 | C[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O)=C1 | 2516.4 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O)=C1 | 2468.9 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)CCC(=O)O)=C1 | 2514.0 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C | 2449.0 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #2 | C[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2507.8 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #3 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2458.9 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2446.0 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2567.8 | Standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C | 3133.3 | Standard polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O)=C1 | 2781.1 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O)=C1 | 2747.6 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)CCC(=O)O)=C1 | 2750.5 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C | 2972.7 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2996.8 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2959.3 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3140.5 | Semi standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3344.4 | Standard non polar | 33892256 | 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3269.1 | 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 - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2930000000-c31530e66030c284f01a | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate GC-MS (2 TMS) - 70eV, Positive | splash10-000i-7639100000-0bb9f6f96ca7fe28cc49 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-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 - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Positive-QTOF | splash10-00di-0090000000-a2b5f7060b0df3226fba | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Positive-QTOF | splash10-0abc-3690000000-822d26875ce7b46b0550 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Positive-QTOF | splash10-02vr-9610000000-34259559781de7ec7449 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Negative-QTOF | splash10-000i-0090000000-e41e1fcfcff2d5e5d761 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Negative-QTOF | splash10-059f-1690000000-a4b8c1ecfab37d28870c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Negative-QTOF | splash10-0a4l-9600000000-6d9ef595bb614d5fc3c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Positive-QTOF | splash10-006x-0290000000-dd710fd8dbe5a48e9de4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Positive-QTOF | splash10-0pdi-1970000000-9d5588eae01cd7a34efb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Positive-QTOF | splash10-006x-5910000000-d60a62e1761a1b9d2f48 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Negative-QTOF | splash10-000i-0090000000-61dd1e3752cfa2914fa5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Negative-QTOF | splash10-000j-4960000000-2c73108735eabb264c40 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Negative-QTOF | splash10-0002-9200000000-2159b80a3aa5ea0a9f11 | 2021-10-12 | 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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- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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