Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:17 UTC |
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Update date | 2019-11-26 03:15:09 UTC |
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Primary ID | FDB017748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Gancaonin O |
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Description | Gancaonin O belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, gancaonin O is considered to be a flavonoid. Gancaonin O has been detected, but not quantified in, several different foods, such as herbs and spices, red tea, alcoholic beverages, herbal tea, and green tea. This could make gancaonin O a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin O. |
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CAS Number | 129145-53-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H18O6 |
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IUPAC name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3 |
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InChI Key | AFJYQKPCJLMHCC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O |
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Average Molecular Weight | 354.3533 |
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Monoisotopic Molecular Weight | 354.110338308 |
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Classification |
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Description | Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. |
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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 | Flavones |
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Direct Parent | 6-prenylated flavones |
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Alternative Parents | |
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Substituents | - 6-prenylated flavone
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Gancaonin O, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002u-3039000000-7191bcdaa059347736d4 | Spectrum | Predicted GC-MS | Gancaonin O, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-1000049000-ee2bb8ed668995bea113 | Spectrum | Predicted GC-MS | Gancaonin O, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gancaonin O, 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 | splash10-0a4i-0019000000-025088f6ed758d49c719 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aos-3169000000-0f60b3af4a46e26f57d9 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ll0-7951000000-466c1472c7d746221afe | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-4941cbf7e00607a50402 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0029000000-eb7feb8bd154d3ea8196 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-1921000000-79ad4b6e98853306484b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-6f322a051fa53b6f9d02 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-51c15b3de54e69a1e917 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0963000000-2c83c955096e9021729f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-b1e99b126fa654ba9739 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0009000000-b1e99b126fa654ba9739 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-0396000000-5c4eb9e3d7c7b6a7b7a5 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10211356 |
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ChEMBL ID | CHEMBL1915459 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14604081 |
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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 | HMDB38397 |
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CRC / DFC (Dictionary of Food Compounds) ID | KZX34-U:KZX34-U |
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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 | C00013419 |
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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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