Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:34 UTC |
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Update date | 2018-05-29 01:27:40 UTC |
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Primary ID | FDB016658 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Demethoxykanugin |
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Description | Demethoxykanugin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, demethoxykanugin is considered to be a flavonoid. Based on a literature review very few articles have been published on Demethoxykanugin. |
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CAS Number | 1668-33-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H14O6 |
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IUPAC name | 2-(2H-1,3-benzodioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 |
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InChI Key | UBKPBGYXBIXFFC-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC2=C(OCO2)C=C1 |
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Average Molecular Weight | 326.3002 |
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Monoisotopic Molecular Weight | 326.07903818 |
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Classification |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 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 | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 3-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- Flavone
- 3-methoxychromone
- Chromone
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Anisole
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Heteroaromatic compound
- 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 | |
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Ontology |
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Disposition | 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 | Demethoxykanugin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-0961000000-d6c8cac9cea4d7772292 | Spectrum | Predicted GC-MS | Demethoxykanugin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Demethoxykanugin, 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-0009000000-633ab32c4408d2246bcb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-e2d5a6bc2de974ae9f47 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uka-4891000000-6e496f33a3634eaafa12 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-841185ca38cf4fca59ba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0019000000-ae302011522f02f9fa52 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-2920000000-49f182898aaba9280bf4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-73983f66a563c6777817 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0319000000-701d8f0ebf2fd303fd09 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015j-1911000000-622ff6036daf722ac55c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-fdece4c688aa8992d2ae | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-f176ed5b2ceb725e7afe | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-1904000000-20fdf9ad0264b457d95c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8557152 |
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ChEMBL ID | CHEMBL2205108 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10381709 |
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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 | HMDB37570 |
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CRC / DFC (Dictionary of Food Compounds) ID | BFF47-J:KSH45-Z |
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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 | C00005045 |
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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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