Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:19 UTC |
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Update date | 2019-11-26 03:15:16 UTC |
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Primary ID | FDB017806 |
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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-(4-hydroxybenzyl)-4-chromanone |
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Description | (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-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-(4-hydroxybenzyl)-4-chromanone has been detected, but not quantified in, herbs and spices. This could make (-)-5,7-dihydroxy-3-(4-hydroxybenzyl)-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-(4-hydroxybenzyl)-4-chromanone. |
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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 | C16H14O5 |
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IUPAC name | 5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one |
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InChI Identifier | InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2 |
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InChI Key | FIASLUPJXGTCKM-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(CC2COC3=CC(O)=CC(O)=C3C2=O)C=C1 |
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Average Molecular Weight | 286.2794 |
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Monoisotopic Molecular Weight | 286.084123558 |
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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
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 |
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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 | (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-2980000000-05d742f9058da4263970 | Spectrum | Predicted GC-MS | (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0209-3640900000-bbf8cef12b1c8c75335a | Spectrum | Predicted GC-MS | (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-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 | splash10-000i-0690000000-09fd743cfe9d37e3004f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zg0-0930000000-0f0199c00ba0fa434f4e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zgr-3900000000-577b601c711097324068 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0390000000-0dc90695829cc807f7c8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-0970000000-c6156e53fd97fc8e18db | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-2910000000-3fd239f6588f5d02d03a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-b239d41c6032c85540b2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0890000000-f55686cf5883c6081517 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ktf-2910000000-f75f98da421878dc677b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0390000000-ea50625ba9e43a4b987f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054n-2910000000-8bc1b675825936231aef | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8146810 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9971218 |
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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 | HMDB38448 |
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CRC / DFC (Dictionary of Food Compounds) ID | GMT11-M:LBC64-B |
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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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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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