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 18:01:21 UTC |
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Update Date | 2022-03-07 02:53:39 UTC |
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HMDB ID | HMDB0033308 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Moracin J |
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Description | Moracin J belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin J has been detected, but not quantified in, fruits. This could make moracin J a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Moracin J. |
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Structure | COC1=C(O)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C15H12O5/c1-19-15-7-14-9(4-12(15)18)5-13(20-14)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3 |
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Synonyms | Value | Source |
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2-(3,5-Dihydroxyphenyl)-5-hydroxy-6-methoxybenzofuran | HMDB |
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Chemical Formula | C15H12O5 |
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Average Molecular Weight | 272.2528 |
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Monoisotopic Molecular Weight | 272.068473494 |
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IUPAC Name | 5-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol |
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Traditional Name | 5-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol |
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CAS Registry Number | 73338-89-3 |
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SMILES | COC1=C(O)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C15H12O5/c1-19-15-7-14-9(4-12(15)18)5-13(20-14)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3 |
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InChI Key | UUWOGANMKVBGHH-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
- Benzofuran
- Resorcinol
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Moracin J,1TMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O)=CC(O)=C3)O2)C=C1O[Si](C)(C)C | 2912.2 | Semi standard non polar | 33892256 | Moracin J,1TMS,isomer #2 | COC1=CC2=C(C=C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)O2)C=C1O | 2951.8 | Semi standard non polar | 33892256 | Moracin J,2TMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)O2)C=C1O[Si](C)(C)C | 2823.1 | Semi standard non polar | 33892256 | Moracin J,2TMS,isomer #2 | COC1=CC2=C(C=C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)O2)C=C1O | 2984.1 | Semi standard non polar | 33892256 | Moracin J,3TMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)O2)C=C1O[Si](C)(C)C | 2858.9 | Semi standard non polar | 33892256 | Moracin J,1TBDMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O)=CC(O)=C3)O2)C=C1O[Si](C)(C)C(C)(C)C | 3213.5 | Semi standard non polar | 33892256 | Moracin J,1TBDMS,isomer #2 | COC1=CC2=C(C=C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C=C1O | 3268.4 | Semi standard non polar | 33892256 | Moracin J,2TBDMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C=C1O[Si](C)(C)C(C)(C)C | 3409.5 | Semi standard non polar | 33892256 | Moracin J,2TBDMS,isomer #2 | COC1=CC2=C(C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C=C1O | 3483.9 | Semi standard non polar | 33892256 | Moracin J,3TBDMS,isomer #1 | COC1=CC2=C(C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C=C1O[Si](C)(C)C(C)(C)C | 3592.8 | Semi 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 - Moracin J GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fr-0290000000-0e408dd81c8ed10087bc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin J GC-MS (3 TMS) - 70eV, Positive | splash10-00di-3001900000-7e5b3aa0df874dbc604b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin J 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 - Moracin J 10V, Positive-QTOF | splash10-00di-0090000000-f7bb68b38d797fdea253 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 20V, Positive-QTOF | splash10-00di-0090000000-6b160a27617329eb6fc3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 40V, Positive-QTOF | splash10-066s-0490000000-ec94520372d7d386fdd8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 10V, Negative-QTOF | splash10-00di-0090000000-a437d37a4d32f6546ca0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 20V, Negative-QTOF | splash10-00di-0090000000-340e8814455f0e0c6e52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 40V, Negative-QTOF | splash10-0a4i-1290000000-3ee2cda4f6e8cab053e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 10V, Positive-QTOF | splash10-00di-0090000000-031a5312b116bdf1aa4a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 20V, Positive-QTOF | splash10-00di-0090000000-2258d36eec8773a39d48 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 40V, Positive-QTOF | splash10-0f79-0890000000-1578b8e28bde30da0ad6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 10V, Negative-QTOF | splash10-00di-0090000000-d6b6f6391b4e9f4522f4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 20V, Negative-QTOF | splash10-00di-0090000000-dc8c019a6ed7e14c3b27 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin J 40V, Negative-QTOF | splash10-01ri-2790000000-0ed0729a7601d6aa06a6 | 2021-09-22 | Wishart Lab | View Spectrum |
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