Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:49:17 UTC |
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Update Date | 2022-03-07 02:55:24 UTC |
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HMDB ID | HMDB0037570 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | COC1=CC2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC2=C(OCO2)C=C1 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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Synonyms | Value | Source |
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2-(1,3-Benzodioxol-5-yl)-3,7-dimethoxy-4H-1-benzopyran-4-one | HMDB | 3,7-Dimethoxy-3',4'-methylenedioxyflavone | HMDB | Desmethoxykanugin | HMDB |
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Chemical Formula | C18H14O6 |
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Average Molecular Weight | 326.3002 |
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Monoisotopic Molecular Weight | 326.07903818 |
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IUPAC Name | 2-(2H-1,3-benzodioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one |
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Traditional Name | demethoxykanugin |
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CAS Registry Number | 1668-33-3 |
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SMILES | COC1=CC2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC2=C(OCO2)C=C1 |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Demethoxykanugin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0961000000-d6c8cac9cea4d7772292 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Demethoxykanugin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Demethoxykanugin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 10V, Positive-QTOF | splash10-004i-0009000000-633ab32c4408d2246bcb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 20V, Positive-QTOF | splash10-004i-0009000000-e2d5a6bc2de974ae9f47 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 40V, Positive-QTOF | splash10-0uka-4891000000-6e496f33a3634eaafa12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 10V, Negative-QTOF | splash10-004i-0009000000-841185ca38cf4fca59ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 20V, Negative-QTOF | splash10-004i-0019000000-ae302011522f02f9fa52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 40V, Negative-QTOF | splash10-004j-2920000000-49f182898aaba9280bf4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 10V, Negative-QTOF | splash10-004i-0009000000-73983f66a563c6777817 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 20V, Negative-QTOF | splash10-004i-0319000000-701d8f0ebf2fd303fd09 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 40V, Negative-QTOF | splash10-015j-1911000000-622ff6036daf722ac55c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 10V, Positive-QTOF | splash10-004i-0009000000-fdece4c688aa8992d2ae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 20V, Positive-QTOF | splash10-004i-0009000000-f176ed5b2ceb725e7afe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Demethoxykanugin 40V, Positive-QTOF | splash10-0ufr-1904000000-20fdf9ad0264b457d95c | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016658 |
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KNApSAcK ID | C00005045 |
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Chemspider ID | 8557152 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10381709 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1862191 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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