Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:47 UTC |
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Update Date | 2022-03-07 02:53:36 UTC |
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HMDB ID | HMDB0033109 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate |
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Description | Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate, also known as methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate. |
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Structure | COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1 InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3 |
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Synonyms | Value | Source |
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Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylic acid | Generator | Methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid | HMDB |
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Chemical Formula | C13H14O4 |
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Average Molecular Weight | 234.2479 |
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Monoisotopic Molecular Weight | 234.089208936 |
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IUPAC Name | methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate |
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Traditional Name | methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1 |
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InChI Identifier | InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3 |
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InChI Key | ZQTUKLOPEQEDKS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatizedDerivatized |
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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 - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9550000000-0bdffc4aa5105455dcc6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate GC-MS (1 TMS) - 70eV, Positive | splash10-00bc-9050000000-0e680ee71121714a62b0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 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 - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 10V, Positive-QTOF | splash10-000i-0190000000-41943b70d67c8e4ee2f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 20V, Positive-QTOF | splash10-0fgc-6690000000-c71189d6fe74c85ce9ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 40V, Positive-QTOF | splash10-05fr-4900000000-d69be69227c6101c477e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 10V, Negative-QTOF | splash10-001i-0090000000-074bf6ebe578007a6ca7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 20V, Negative-QTOF | splash10-001i-1190000000-08eddf0ee04586a6bb37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 40V, Negative-QTOF | splash10-03di-3910000000-7b2b8009ccdea462c6d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 10V, Negative-QTOF | splash10-001i-0090000000-517cac6609b86ecea254 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 20V, Negative-QTOF | splash10-005i-0910000000-da1d8f2e5ad9b9239aec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 40V, Negative-QTOF | splash10-06us-1910000000-3336ce6754395d99fe08 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 10V, Positive-QTOF | splash10-000i-0290000000-e09dc1bb565f5364003e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 20V, Positive-QTOF | splash10-0ktr-1970000000-cdd2513f3727e42db5a1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate 40V, Positive-QTOF | splash10-0a4r-9400000000-8ddaea50aa181d2d8ebb | 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) | 2021-09-25 | 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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