Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:23 UTC |
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Update date | 2019-11-26 03:19:43 UTC |
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Primary ID | FDB020984 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Kanzonol O |
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Description | Kanzonol O belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Kanzonol O has been detected, but not quantified in, herbs and spices. This could make kanzonol O a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol O. |
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CAS Number | 156250-69-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H22O6 |
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IUPAC name | 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde |
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InChI Identifier | InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3 |
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InChI Key | KSXQVRGDUCBPNX-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1 |
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Average Molecular Weight | 382.4065 |
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Monoisotopic Molecular Weight | 382.141638436 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. |
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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 | Pyranoisoflavonoids |
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Direct Parent | Pyranoisoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoisoflavonoid
- 5-methoxyisoflavonoid-skeleton
- Isoflavanol
- Hydroxyisoflavonoid
- Isoflavan
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Aryl-aldehyde
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous acid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aldehyde
- 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: 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 | Kanzonol O, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-0219000000-7286459d9c9780dba687 | Spectrum | Predicted GC-MS | Kanzonol O, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-2221690000-0f9f68ebcf1efb6ae732 | Spectrum | Predicted GC-MS | Kanzonol 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 | splash10-001i-0918000000-af91d24fe6efee2fd190 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00o0-0925000000-57739b06e7675522f807 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l2-1910000000-4676ebdfe043bb14c824 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0219000000-2466ce153f1bd2826bab | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-0829000000-889949d048a0ce43748b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00os-1921000000-259dcc3b3b8a61e7e5f1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-7ff3bcbf218e8945797b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugr-0009000000-8f7427e4f4f9410f22a6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05i9-0339000000-978a964f8b6b5d869a12 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-d94925a5a63c5ae35387 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0019000000-a3d76537b08a4fa4f502 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0379000000-5f25826d3bfbc9355c52 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB41102 |
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CRC / DFC (Dictionary of Food Compounds) ID | NHP22-M:NHP22-M |
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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 | C00019328 |
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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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