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 18:25:29 UTC |
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Update Date | 2022-03-07 02:53:49 UTC |
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HMDB ID | HMDB0033672 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4'-O-Methylglabridin |
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Description | 4'-O-Methylglabridin belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, 4'-O-methylglabridin is considered to be a flavonoid. 4'-O-Methylglabridin has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), herbs and spices, herbal tea, and red tea. This could make 4'-O-methylglabridin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-O-Methylglabridin. |
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Structure | COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 |
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Synonyms | Value | Source |
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Ethyl DL-methionate | HMDB | Ethyl L-methionate | HMDB | Methionine ethyl ester | HMDB |
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Chemical Formula | C21H22O4 |
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Average Molecular Weight | 338.397 |
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Monoisotopic Molecular Weight | 338.151809192 |
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IUPAC Name | 2-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-5-methoxyphenol |
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Traditional Name | 4'-O-methylglabridin |
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CAS Registry Number | 68978-09-6 |
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SMILES | COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 |
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InChI Identifier | InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 |
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InChI Key | ZZAIPFIGEGQNHP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. |
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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 | Pyranoisoflavonoids |
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Direct Parent | Pyranoisoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoisoflavonoid
- 4p-methoxyisoflavonoid
- Isoflavanol
- Hydroxyisoflavonoid
- Isoflavan
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- Methoxyphenol
- Chromane
- 1-benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 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 | |
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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 | 120 - 121 °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 IndicesUnderivatizedDerivatized | Show more...
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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 - 4'-O-Methylglabridin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-0749000000-010954bcfb9ff1dc2c90 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methylglabridin GC-MS (1 TMS) - 70eV, Positive | splash10-0002-2429000000-487c8b1a060d38b7bf44 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methylglabridin 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 - 4'-O-Methylglabridin 10V, Positive-QTOF | splash10-000i-1719000000-f2690438671ae7f22042 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Positive-QTOF | splash10-000i-1945000000-7e3562c330377af16502 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Positive-QTOF | splash10-00lb-3930000000-07ccddd5c4b99e2bf41c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Negative-QTOF | splash10-000i-0209000000-94f245c1a5cf513f0b34 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Negative-QTOF | splash10-0079-1649000000-a15369dae0d28852929d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Negative-QTOF | splash10-00di-1941000000-4848664c34112f3ea4e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Negative-QTOF | splash10-00kr-0097000000-71b2a5aca76d3c6f8d6e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Negative-QTOF | splash10-052r-2039000000-dcb0f65fced45431595c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Negative-QTOF | splash10-0f9i-1293000000-07a7c09b68340f1a2683 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 10V, Positive-QTOF | splash10-014r-0194000000-5e0b3996e456b32ff4f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 20V, Positive-QTOF | splash10-000i-0379000000-e721f22be51b773f1748 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methylglabridin 40V, Positive-QTOF | splash10-0kbu-2952000000-eb68f24573670930b266 | 2021-09-22 | 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 | FDB011775 |
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KNApSAcK ID | C00009726 |
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Chemspider ID | 4477912 |
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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 | 5319664 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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