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 18:01:18 UTC |
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Update Date | 2022-03-07 02:53:39 UTC |
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HMDB ID | HMDB0033307 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Moracin M |
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Description | Moracin M belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin M has been detected, but not quantified in, fruits. This could make moracin m a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Moracin M. |
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Structure | OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H |
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Synonyms | Value | Source |
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5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzenediol | HMDB | 5-(6-Hydroxy-1-benzofuran-2-yl)benzene-1,3-diol | HMDB | 5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol | HMDB | 5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci | HMDB | 5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol | HMDB | 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol | HMDB | 6,3',5'-Trihydroxy-2-phenylbenzofuran | HMDB | Veraphenol | HMDB | Moracin m | MeSH |
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Chemical Formula | C14H10O4 |
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Average Molecular Weight | 242.2268 |
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Monoisotopic Molecular Weight | 242.057908808 |
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IUPAC Name | 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
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Traditional Name | 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
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CAS Registry Number | 56317-21-6 |
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SMILES | OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H |
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InChI Key | LHPRYOJTASOZGJ-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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 275 °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 | |
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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 M,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C=C(C3=CC(O)=CC(O)=C3)OC2=C1 | 2729.7 | Semi standard non polar | 33892256 | Moracin M,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O)C=C3O2)=C1 | 2716.9 | Semi standard non polar | 33892256 | Moracin M,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1 | 2711.0 | Semi standard non polar | 33892256 | Moracin M,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1 | 2728.1 | Semi standard non polar | 33892256 | Moracin M,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1 | 2764.7 | Semi standard non polar | 33892256 | Moracin M,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(C3=CC(O)=CC(O)=C3)OC2=C1 | 3009.8 | Semi standard non polar | 33892256 | Moracin M,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O)C=C3O2)=C1 | 3010.0 | Semi standard non polar | 33892256 | Moracin M,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1 | 3298.9 | Semi standard non polar | 33892256 | Moracin M,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1 | 3316.1 | Semi standard non polar | 33892256 | Moracin M,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1 | 3493.4 | 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 M GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-0490000000-7a9c2edeb62c30902bbd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin M GC-MS (3 TMS) - 70eV, Positive | splash10-00du-6009400000-da094d01ea69ce61c2da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin M GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin M 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 M 10V, Positive-QTOF | splash10-0006-0090000000-c904fb61402f6d904533 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 20V, Positive-QTOF | splash10-0006-0190000000-65a31357be20995ded82 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 40V, Positive-QTOF | splash10-001i-1920000000-1b394584b3579a6dbd05 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 10V, Negative-QTOF | splash10-0006-0090000000-3241b602faea8547471b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 20V, Negative-QTOF | splash10-0006-0190000000-27d0bc0e4e7aec5bf10b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 40V, Negative-QTOF | splash10-0a5d-2920000000-0506b976cce329c69d21 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 10V, Negative-QTOF | splash10-0006-0090000000-871b46014990fc059dac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 20V, Negative-QTOF | splash10-0006-0090000000-871b46014990fc059dac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 40V, Negative-QTOF | splash10-0a4i-0920000000-d444d904f8137c726803 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 10V, Positive-QTOF | splash10-0006-0090000000-85ed7e68e0839986e2a7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 20V, Positive-QTOF | splash10-0006-0090000000-d56fe9c25070f290efdc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin M 40V, Positive-QTOF | splash10-0a4i-0910000000-eb023b0d1cc6e5ef3dc6 | 2021-09-23 | Wishart Lab | View Spectrum |
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