Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-11 16:20:39 UTC |
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Update Date | 2022-03-07 03:18:19 UTC |
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HMDB ID | HMDB0240549 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | O-Coumaric acid sulfate |
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Description | O-Coumaric acid sulfate, also known as O-coumarate sulfate, belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on O-Coumaric acid sulfate. |
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Structure | OC(=O)C=CC1=CC=CC=C1OS(O)(=O)=O InChI=1S/C9H8O6S/c10-9(11)6-5-7-3-1-2-4-8(7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14) |
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Synonyms | Value | Source |
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O-Coumarate sulfate | Generator | O-Coumarate sulphate | Generator | O-Coumaric acid sulfuric acid | Generator | O-Coumaric acid sulphuric acid | Generator | 3-[2-(Sulfooxy)phenyl]prop-2-enoate | HMDB | 3-[2-(Sulphooxy)phenyl]prop-2-enoate | HMDB | 3-[2-(Sulphooxy)phenyl]prop-2-enoic acid | HMDB |
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Chemical Formula | C9H8O6S |
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Average Molecular Weight | 244.22 |
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Monoisotopic Molecular Weight | 244.004159152 |
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IUPAC Name | 3-[2-(sulfooxy)phenyl]prop-2-enoic acid |
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Traditional Name | 3-[2-(sulfooxy)phenyl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C=CC1=CC=CC=C1OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C9H8O6S/c10-9(11)6-5-7-3-1-2-4-8(7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14) |
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InChI Key | BTRJLVGUHCECAH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids |
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Alternative Parents | |
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Substituents | - Cinnamic acid
- Coumaric acid
- Phenylsulfate
- Arylsulfate
- Styrene
- Phenoxy compound
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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O-Coumaric acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O | 2207.2 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1C=CC(=O)O | 2222.3 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2190.5 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2252.2 | Standard non polar | 33892256 | O-Coumaric acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2909.4 | Standard polar | 33892256 | O-Coumaric acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O | 2462.0 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1C=CC(=O)O | 2469.4 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2692.2 | Semi standard non polar | 33892256 | O-Coumaric acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2780.6 | Standard non polar | 33892256 | O-Coumaric acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2990.6 | 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 - O-Coumaric acid 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 - O-Coumaric acid sulfate 10V, Negative-QTOF | splash10-00dl-0090000000-3e667f65c6481e8e3793 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Coumaric acid sulfate 20V, Negative-QTOF | splash10-006w-5890000000-70ea7f5dc8f9e840b316 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Coumaric acid sulfate 40V, Negative-QTOF | splash10-0002-9600000000-e1c22570bfac52af2019 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Coumaric acid sulfate 10V, Positive-QTOF | splash10-0002-0190000000-d040408aaa2bfdd003af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Coumaric acid sulfate 20V, Positive-QTOF | splash10-00kb-0920000000-2e8038fd330ed150d269 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Coumaric acid sulfate 40V, Positive-QTOF | splash10-0gb9-3900000000-ae81a8d5fe067b59f55d | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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