Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:12 UTC |
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Update date | 2015-07-21 07:01:35 UTC |
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Primary ID | FDB029866 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H16O4 |
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IUPAC name | (3S)-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol |
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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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Isomeric SMILES | COC1=C(O)C=C2OC[C@@H](CC2=C1)C1=CC=C(O)C=C1 |
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Average Molecular Weight | 272.2958 |
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Monoisotopic Molecular Weight | 272.104859 |
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Classification |
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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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 6-O-Methylequol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-1490000000-7fe314e43e103977db16 | Spectrum | Predicted GC-MS | 6-O-Methylequol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0v4l-3409500000-5ff419251a7025f48b9d | Spectrum | Predicted GC-MS | 6-O-Methylequol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-0950000000-c56d85078d6918f5a971 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0910000000-a9987f2154217aac2e14 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ar9-3900000000-bc9dc3b6c9b43ec94eb1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0290000000-b639281286ed88eed7b7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0490000000-e945ee7b155283e62a10 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00mn-2940000000-1162a75a0ab5199807d9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-be7a06d3a99be6265fa3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0490000000-46eb8681b37cc5f6a119 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00u2-0980000000-3f44704cb4cff0eb7f46 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-fa0ebf6f807322562116 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00du-1890000000-d8b912581541d776531a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-1980000000-21a99a65d3e31fd1caef | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41701 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | 902 |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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