Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:38:26 UTC |
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Update Date | 2022-03-07 02:57:10 UTC |
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HMDB ID | HMDB0041721 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydrocaffeic acid 3-sulfate |
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Description | Dihydrocaffeic acid 3-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Dihydrocaffeic acid 3-sulfate. |
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Structure | OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1 InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) |
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Synonyms | Value | Source |
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Dihydrocaffeate 3-sulfate | Generator | Dihydrocaffeate 3-sulphate | Generator | Dihydrocaffeic acid 3-sulfuric acid | Generator | Dihydrocaffeic acid 3-sulphuric acid | Generator |
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Chemical Formula | C9H10O7S |
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Average Molecular Weight | 262.237 |
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Monoisotopic Molecular Weight | 262.014723364 |
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IUPAC Name | 3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid |
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Traditional Name | 3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15) |
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InChI Key | MIMULQQHBAZGER-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 | - 3-phenylpropanoic-acid
- Phenylsulfate
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Benzenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
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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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Dihydrocaffeic acid 3-sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O)=C1 | 2280.7 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O | 2315.7 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC(CCC(=O)O)=CC=C1O | 2344.9 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1 | 2289.6 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2263.2 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C | 2330.7 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2310.5 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2482.4 | Standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O)=C1 | 2557.3 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O | 2597.8 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCC(=O)O)=CC=C1O | 2572.0 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1 | 2818.2 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2766.4 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2820.7 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2991.0 | Semi standard non polar | 33892256 | Dihydrocaffeic acid 3-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3279.3 | 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 - Dihydrocaffeic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uyl-1790000000-833e5e992410db67cc95 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrocaffeic acid 3-sulfate GC-MS (2 TMS) - 70eV, Positive | splash10-00g0-9058000000-028688ce890bf3b8415d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrocaffeic acid 3-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 - Dihydrocaffeic acid 3-sulfate 10V, Positive-QTOF | splash10-0002-0090000000-67f1f308604475bd7c24 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Positive-QTOF | splash10-014j-1890000000-fc7c0198b887800fe770 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Positive-QTOF | splash10-0avi-9710000000-4049c9e9e40b7c910d89 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Negative-QTOF | splash10-03di-0090000000-b2679b548fce0f180266 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Negative-QTOF | splash10-03e9-1940000000-8390514d8c014c9ee75b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Negative-QTOF | splash10-06sr-9700000000-f1b44e76ef51e65cf70f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Negative-QTOF | splash10-03di-0090000000-115b9efa19f4be743e6e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Negative-QTOF | splash10-00kb-7190000000-7e80515f973ac164294b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Negative-QTOF | splash10-014i-9520000000-9090d13e8e19736b1990 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Positive-QTOF | splash10-0292-0790000000-dfc962d23be2e3620299 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Positive-QTOF | splash10-01bj-0910000000-489a6be440d582a822b7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Positive-QTOF | splash10-014i-1900000000-32b8c07cfabb36630e45 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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