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 17:39:03 UTC |
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Update Date | 2022-03-07 02:52:42 UTC |
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HMDB ID | HMDB0030793 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Moracin B |
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Description | Moracin B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin B has been detected, but not quantified in, fruits and mulberries (Morus). This could make moracin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Moracin B. |
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Structure | COC1=CC(=CC(O)=C1)C1=CC2=CC(O)=C(OC)C=C2O1 InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3 |
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Synonyms | Value | Source |
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2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol | HMDB |
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Chemical Formula | C16H14O5 |
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Average Molecular Weight | 286.2794 |
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Monoisotopic Molecular Weight | 286.084123558 |
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IUPAC Name | 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol |
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Traditional Name | 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol |
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CAS Registry Number | 67259-16-9 |
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SMILES | COC1=CC(=CC(O)=C1)C1=CC2=CC(O)=C(OC)C=C2O1 |
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InChI Identifier | InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3 |
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InChI Key | GOUSNRMGQRTROZ-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
- Benzofuran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 184 - 185 °C | 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 | | Show more...
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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 B,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC(O)=C(OC)C=C3O2)=C1 | 2984.5 | Semi standard non polar | 33892256 | Moracin B,1TMS,isomer #2 | COC1=CC(O)=CC(C2=CC3=CC(O[Si](C)(C)C)=C(OC)C=C3O2)=C1 | 2868.4 | Semi standard non polar | 33892256 | Moracin B,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC(O[Si](C)(C)C)=C(OC)C=C3O2)=C1 | 2854.7 | Semi standard non polar | 33892256 | Moracin B,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC(O)=C(OC)C=C3O2)=C1 | 3221.7 | Semi standard non polar | 33892256 | Moracin B,1TBDMS,isomer #2 | COC1=CC(O)=CC(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=C1 | 3158.4 | Semi standard non polar | 33892256 | Moracin B,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)=C1 | 3359.4 | Semi standard non polar | 33892256 |
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Spectra |
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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 B GC-MS (Non-derivatized) - 70eV, Positive | splash10-059l-0290000000-ef1809e77cf9274ee8b5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin B GC-MS (2 TMS) - 70eV, Positive | splash10-06di-5129700000-fb35463fe275a4f88188 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin B 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 B 10V, Positive-QTOF | splash10-000i-0090000000-004bd33f270083796152 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 20V, Positive-QTOF | splash10-000i-0090000000-4113cf515eaaed6416c7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 40V, Positive-QTOF | splash10-0kuu-1290000000-a07daf97e671f2d8b319 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 10V, Negative-QTOF | splash10-000i-0090000000-fbd7593c94fb143bf68d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 20V, Negative-QTOF | splash10-000i-0090000000-2b52add218d925e47551 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 40V, Negative-QTOF | splash10-05n0-1190000000-3f95aead0fbe264a78b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 10V, Positive-QTOF | splash10-000i-0090000000-b239d41c6032c85540b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 20V, Positive-QTOF | splash10-000i-0090000000-f1fe0fff29db6579a629 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 40V, Positive-QTOF | splash10-000i-0490000000-bd53e6142ca8cb697fe0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 10V, Negative-QTOF | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 20V, Negative-QTOF | splash10-000i-0090000000-d4229fde8f23b8322cfb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin B 40V, Negative-QTOF | splash10-000l-0190000000-993698a6dd31a0d57262 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB002733 |
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KNApSAcK ID | C00036148 |
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Chemspider ID | 4478093 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5319887 |
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PDB ID | Not Available |
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ChEBI ID | 174723 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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