Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:30 UTC |
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Update date | 2019-11-26 03:13:25 UTC |
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Primary ID | FDB016542 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone |
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Description | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone has been detected, but not quantified in, herbs and spices. This could make 5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone. |
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CAS Number | 107585-75-1 |
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Structure | |
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Synonyms | Synonym | Source |
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3'-Hydroxy-3,9-dihydroeucomin | HMDB | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone | db_source |
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Predicted Properties | |
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Chemical Formula | C17H16O6 |
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IUPAC name | 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one |
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InChI Identifier | InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3 |
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InChI Key | WIBOONWRYQFYQJ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=C(CC2COC3=CC(O)=CC(O)=C3C2=O)C=C1 |
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Average Molecular Weight | 316.3053 |
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Monoisotopic Molecular Weight | 316.094688244 |
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Classification |
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Description | Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Homoisoflavonoids |
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Sub Class | Homoisoflavans |
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Direct Parent | Homoisoflavanones |
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Alternative Parents | |
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Substituents | - Homoisoflavanone
- Chromone
- Methoxyphenol
- Chromane
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 64.55%; H 5.10%; O 30.35% | DFC |
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Melting Point | Mp 140-142° (136-138°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D -51 (c, 0.7 in MeOH) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-0963000000-2a1edeb0e952652a69c7 | Spectrum | Predicted GC-MS | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02t9-3690770000-72b6a793545746ece3f7 | Spectrum | Predicted GC-MS | 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone, 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 | splash10-014i-0529000000-87ceb5329045b17d4eb3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-0922000000-eb96fe3c02f7711318e9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-2900000000-3f656bc4c9d7f1d5c32e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0219000000-89b2d608155560735295 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0779000000-552904ca86e6820c16ff | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1950000000-3737a5d2a6cb2056648e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-7195ac3ed96f1c08ffd1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0904000000-d21483a82a4cebbfd49d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdl-1920000000-d425754d77f73bf0e1cb | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-a5811c0f9e3fc0f9d174 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-0449000000-8e63a594e26468dd5083 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-1943000000-2731db78ee0274f677cf | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 358308 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 404571 |
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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 | HMDB37477 |
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CRC / DFC (Dictionary of Food Compounds) ID | GMW89-E:KRM61-T |
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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 | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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