Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 21:07:23 UTC |
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Update Date | 2022-09-22 18:35:15 UTC |
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HMDB ID | HMDB0341427 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sinapinic acid O-sulfate |
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Description | sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+ |
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Synonyms | Value | Source |
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SulfO (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | Generator | SulphO (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | Generator | SulphO (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | Generator | Sinapinate-O-sulfate | Generator | Sinapinate-O-sulphate | Generator | Sinapinic acid-O-sulfuric acid | Generator | Sinapinic acid-O-sulphuric 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 | sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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Traditional Name | sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)OS(O)(=O)=O)=CC(OC)=C1O |
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InChI Identifier | InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+ |
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InChI Key | LAHUBJBDDCZJTK-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) 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 and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid salt
- Ether
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic salt
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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Not Available | 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 Kovats Retention IndicesNot Available |
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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 - Sinapinic acid O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05i0-2691000000-aa3d3c35082dbc4d0c93 | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sinapinic acid O-sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-0h90-3095000000-3deb1ba89f50f97709b4 | 2017-10-06 | 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 - Sinapinic acid O-sulfate 10V, Positive-QTOF | splash10-052r-0191000000-efca3a9a9df3efe4b051 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapinic acid O-sulfate 20V, Positive-QTOF | splash10-0a4i-2390000000-ddf6c18eb8ebaef1c1d7 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapinic acid O-sulfate 40V, Positive-QTOF | splash10-06vj-0910000000-a957e31b894474febf59 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapinic acid O-sulfate 10V, Negative-QTOF | splash10-0udi-1039000000-ba484cfe6e6c263bfdf3 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapinic acid O-sulfate 20V, Negative-QTOF | splash10-0pi0-2192000000-bceb8720c7babd530b63 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapinic acid O-sulfate 40V, Negative-QTOF | splash10-001i-9550000000-1581490a8c129d2b2da0 | 2017-06-28 | Wishart Lab | View Spectrum |
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General References | - Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]
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