Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:06 UTC |
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Update date | 2019-11-26 03:14:54 UTC |
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Primary ID | FDB017468 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glycycoumarin |
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Description | Glycycoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, glycycoumarin is considered to be a flavonoid. Glycycoumarin has been detected, but not quantified in, root vegetables. This could make glycycoumarin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glycycoumarin. |
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CAS Number | 94805-82-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O6 |
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IUPAC name | 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 |
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InChI Key | NZYSZZDSYIBYLC-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C(=O)O2)C1=C(O)C=C(O)C=C1 |
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Average Molecular Weight | 368.3799 |
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Monoisotopic Molecular Weight | 368.125988372 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. |
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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 | Hydroxyisoflavonoids |
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Direct Parent | Hydroxyisoflavonoids |
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Alternative Parents | |
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Substituents | - Hydroxyisoflavonoid
- Isoflav-3-enone skeleton
- 7-hydroxycoumarin
- Hydroxycoumarin
- Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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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 | Glycycoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fe3-1019000000-282ddd8e8c26f5157190 | Spectrum | Predicted GC-MS | Glycycoumarin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00vi-1000090000-c783ed22b161225cef62 | Spectrum | Predicted GC-MS | Glycycoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycycoumarin, 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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MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-014i-0239000000-d9d32e4f7d08239440a1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 6V, Negative | splash10-014i-0139000000-a756c8040aba88b4cf47 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0019000000-e8f5e2687e5267423792 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02t9-2019000000-d045204802bd0020e448 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-7192000000-e9862c4ef6e27eeb4017 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-20b68087ed6e95096b14 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-0329000000-c3865e9020277be80782 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4921000000-1394f8833dcd0fe74eec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-53fb202c32e20191eab9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-0019000000-0adc5122ed4fb3bdacc4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01bi-0029000000-174c1e96872b10850e45 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02t9-0009000000-ae0ab568c3686266872c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0019000000-726729680437cd2b03a4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-015a-0093000000-7fbdb116445186172827 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4476511 |
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ChEMBL ID | CHEMBL1223642 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5317756 |
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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 | HMDB38225 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZR99-V:KXX78-W |
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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 | C00010040 |
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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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