Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:40 UTC |
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Update date | 2019-11-26 03:16:04 UTC |
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Primary ID | FDB018367 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Gancaonin M |
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Description | Gancaonin M belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, gancaonin m is considered to be a flavonoid. Gancaonin M has been detected, but not quantified in, herbs and spices. This could make gancaonin m a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin M. |
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CAS Number | 129145-51-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O5 |
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IUPAC name | 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 |
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InChI Key | DDLPIQXHEKZHQX-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(C=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O |
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Average Molecular Weight | 352.3805 |
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Monoisotopic Molecular Weight | 352.13107375 |
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Classification |
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Description | Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. |
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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 | O-methylated isoflavonoids |
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Direct Parent | 4'-O-methylisoflavones |
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Alternative Parents | |
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Substituents | - 4p-o-methylisoflavone
- Isoflavone
- Hydroxyisoflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organooxygen compound
- Organic oxygen 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 M, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-1119000000-7c1ecd2d7c4ee947fa0a | Spectrum | Predicted GC-MS | Gancaonin M, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-1001900000-9a66ff2229aded95639f | Spectrum | Predicted GC-MS | Gancaonin M, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gancaonin M, 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 | splash10-0udi-0009000000-096d527bd47d10cd5c7a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr2-3049000000-96eaca6c82e81ea82f22 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9463000000-3e1a955437c055d1bba1 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-640f10348af0e3c5b33b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0019000000-9a03caedf8b06588727b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-4988000000-9a92ab6fbd3218d30d69 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0029000000-488e4c27eacd654b3bc1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0091000000-de6862f8c02a9db64957 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc0-0391000000-5185da686417094f1651 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-05df88930ebcf3252a3c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-a90a383bbe6eaf8f8f3e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gkc-1393000000-1a48ee247e97d98d82ef | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10211354 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14604078 |
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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 | HMDB38903 |
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CRC / DFC (Dictionary of Food Compounds) ID | LJZ22-C:LJZ23-D |
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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 | C00009897 |
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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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