Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:28 UTC |
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Update date | 2020-02-24 19:10:35 UTC |
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Primary ID | FDB002651 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Betagarin |
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Description | Betagarin belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. Betagarin is an extremely weak basic (essentially neutral) compound (based on its pKa). Betagarin has been detected, but not quantified in, a few different foods, such as common beets, red beetroots, and root vegetables. This could make betagarin a potential biomarker for the consumption of these foods. |
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CAS Number | 60132-69-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2',5-Dimethoxy-6,7-methylenedioxyflavanone | HMDB | 5,2'-Dimethoxy-6,7-methylenedioxyflavanone | HMDB | Betagarin | db_source |
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Predicted Properties | |
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Chemical Formula | C18H16O6 |
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IUPAC name | 2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-13-one |
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InChI Identifier | InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3 |
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InChI Key | IHPVFYLOGNNZLA-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=CC=C1C1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1 |
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Average Molecular Weight | 328.316 |
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Monoisotopic Molecular Weight | 328.094688244 |
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Classification |
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Description | Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 5-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 2p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- Flavanone
- Flavan
- Chromone
- Benzopyran
- Chromane
- 1-benzopyran
- Benzodioxole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Aryl ketone
- Phenol ether
- Aryl alkyl ketone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Acetal
- 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: Source: Biological location: |
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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 65.85%; H 4.91%; O 29.24% | DFC |
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Melting Point | Mp 187-189° | 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 | Not Available | |
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Spectroscopic UV Data | 335 (e 2160) (MeOH) (Berdy) | DFC |
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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 | Betagarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01ot-5697000000-716eba7e83d0a09210c1 | Spectrum | Predicted GC-MS | Betagarin, 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 | splash10-004i-0229000000-536dc1237642f3b30ad3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-0958000000-ebbc01552180eb33ffc0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-1920000000-6d5349a6cbb922293b0a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-2c035374758016cdce0d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0259000000-202e808d0feaa84506e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0536-9872000000-37adbf7e10bceec71f1f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-09da33804c51b0682244 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-0908000000-8a41d1c9c619a04e9fd5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-850a99515a65596c6317 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-469c8ff76acf89a49db2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0904000000-feb75f18faf75fb98343 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0900000000-63dfb54052d788cf8671 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2723768 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09479 |
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Pubchem Compound ID | 3482905 |
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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 | HMDB30727 |
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CRC / DFC (Dictionary of Food Compounds) ID | LNJ62-O:CMX23-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | BETAGARIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000942 |
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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 | Descriptor | ID | Definition | Reference |
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fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | phytoalexin | 26115 | A toxin made by a plant that acts against an organism attacking it. | DUKE |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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