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 03:37:12 UTC |
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Update Date | 2022-03-07 02:57:09 UTC |
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HMDB ID | HMDB0041701 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-O-Methylequol |
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Description | 6-O-Methylequol belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 6-O-Methylequol. |
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Structure | COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O4 |
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Average Molecular Weight | 272.2958 |
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Monoisotopic Molecular Weight | 272.104859 |
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IUPAC Name | (3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol |
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Traditional Name | (3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/m1/s1 |
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InChI Key | UIGOOLXQMJUBBW-GFCCVEGCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | O-methylated isoflavonoids |
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Direct Parent | 6-O-methylated isoflavonoids |
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Alternative Parents | |
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Substituents | - 6-methoxyisoflavonoid-skeleton
- Hydroxyisoflavonoid
- Isoflavanol
- Isoflavan
- 1-benzopyran
- Chromane
- Benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- 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 | | 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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6-O-Methylequol,1TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC[C@H](C1=CC=C(O)C=C1)C2 | 2667.1 | Semi standard non polar | 33892256 | 6-O-Methylequol,1TMS,isomer #2 | COC1=CC2=C(C=C1O)OC[C@H](C1=CC=C(O[Si](C)(C)C)C=C1)C2 | 2647.8 | Semi standard non polar | 33892256 | 6-O-Methylequol,2TMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C)OC[C@H](C1=CC=C(O[Si](C)(C)C)C=C1)C2 | 2658.9 | Semi standard non polar | 33892256 | 6-O-Methylequol,1TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC[C@H](C1=CC=C(O)C=C1)C2 | 2951.6 | Semi standard non polar | 33892256 | 6-O-Methylequol,1TBDMS,isomer #2 | COC1=CC2=C(C=C1O)OC[C@H](C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2 | 2947.9 | Semi standard non polar | 33892256 | 6-O-Methylequol,2TBDMS,isomer #1 | COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC[C@H](C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2 | 3172.6 | 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 - 6-O-Methylequol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-1490000000-7fe314e43e103977db16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-O-Methylequol GC-MS (2 TMS) - 70eV, Positive | splash10-0v4l-3409500000-5ff419251a7025f48b9d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-O-Methylequol 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 - 6-O-Methylequol 10V, Positive-QTOF | splash10-0uk9-0950000000-c56d85078d6918f5a971 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 20V, Positive-QTOF | splash10-0udi-0910000000-a9987f2154217aac2e14 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 40V, Positive-QTOF | splash10-0ar9-3900000000-bc9dc3b6c9b43ec94eb1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 10V, Negative-QTOF | splash10-00di-0290000000-b639281286ed88eed7b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 20V, Negative-QTOF | splash10-00di-0490000000-e945ee7b155283e62a10 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 40V, Negative-QTOF | splash10-00mn-2940000000-1162a75a0ab5199807d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 10V, Positive-QTOF | splash10-00di-0090000000-be7a06d3a99be6265fa3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 20V, Positive-QTOF | splash10-00di-0490000000-46eb8681b37cc5f6a119 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 40V, Positive-QTOF | splash10-00u2-0980000000-3f44704cb4cff0eb7f46 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 10V, Negative-QTOF | splash10-00di-0090000000-fa0ebf6f807322562116 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 20V, Negative-QTOF | splash10-00du-1890000000-d8b912581541d776531a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Methylequol 40V, Negative-QTOF | splash10-002b-1980000000-21a99a65d3e31fd1caef | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 902 | | details |
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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 | FDB029866 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777603 |
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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 | 131753187 |
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PDB ID | Not Available |
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ChEBI ID | 174588 |
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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 | - Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
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