Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:32:53 UTC |
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Update Date | 2022-03-07 02:56:48 UTC |
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HMDB ID | HMDB0040935 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate |
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Description | Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate has been detected, but not quantified in, pulses. This could make methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate. |
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Structure | COC(=O)C1=C(OC2=C1C=CC(OC)=C2)C1=C(OC)C=C(O)C=C1 InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3 |
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Synonyms | Value | Source |
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Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylic acid | Generator | Methyl 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylic acid | HMDB |
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Chemical Formula | C18H16O6 |
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Average Molecular Weight | 328.316 |
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Monoisotopic Molecular Weight | 328.094688244 |
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IUPAC Name | methyl 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylate |
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Traditional Name | methyl 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylate |
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CAS Registry Number | 151228-01-2 |
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SMILES | COC(=O)C1=C(OC2=C1C=CC(OC)=C2)C1=C(OC)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3 |
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InChI Key | FFAIKFRIUGUDRP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- 2-phenylbenzofuran
- Phenylbenzofuran
- Methoxyphenol
- Furoic acid ester
- Benzofuran
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Methyl ester
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-0193000000-8a0b11d7678accffadc9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-1109000000-80602a1159844ff8c72a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-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 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 10V, Positive-QTOF | splash10-004i-0069000000-cea65ff2fee09062fafa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 20V, Positive-QTOF | splash10-002b-0095000000-4cc6b83b834c6dbb515e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 40V, Positive-QTOF | splash10-00fs-0910000000-eac4cd69c388f55ae013 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 10V, Negative-QTOF | splash10-004i-0029000000-0e72f6c1b0ef7e1b98f0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 20V, Negative-QTOF | splash10-00or-0096000000-0e3d61fb03742a3cbc36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 40V, Negative-QTOF | splash10-0079-3390000000-e1ed878127a4fbf457b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 10V, Positive-QTOF | splash10-0002-0093000000-8b524a9300ad3af1cac1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 20V, Positive-QTOF | splash10-00kb-0191000000-6c3f27b5c810b091138c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 40V, Positive-QTOF | splash10-0570-0590000000-cf61936e9fa9e53b348b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 10V, Negative-QTOF | splash10-004i-0019000000-211ec1530f0ed1165d15 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 20V, Negative-QTOF | splash10-00os-0095000000-5f5009e31a312a18e637 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate 40V, Negative-QTOF | splash10-03y4-0290000000-66cfdf552329f026f559 | 2021-09-23 | Wishart Lab | View Spectrum |
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