Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:24:51 UTC |
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Update Date | 2016-11-09 01:20:59 UTC |
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Accession Number | CHEM033758 |
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Identification |
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Common Name | Kanzonol J |
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Class | Small Molecule |
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Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Kanzonol J is found in herbs and spices. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C26H30O5 |
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Average Molecular Mass | 422.513 g/mol |
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Monoisotopic Mass | 422.209 g/mol |
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CAS Registry Number | 152511-47-2 |
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IUPAC Name | 8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethyl-2H-chromen-5-ol |
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Traditional Name | 8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethylchromen-5-ol |
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SMILES | COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1 |
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InChI Identifier | InChI=1S/C26H30O5/c1-25(2)11-9-18-22(30-25)13-21-19(23(18)28-5)12-15(14-29-21)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-8,10,13,15,27H,9,11-12,14H2,1-5H3 |
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InChI Key | POHNDGZXXXCXFF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Isoflavan
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0437900000-9209c14d170b9cd15d3f | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-004i-1040900000-de912e2565470bc69c45 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00xr-2194500000-91a4a90024bf0fbac8aa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1698200000-1ab038fea8371b805c94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kk-4913100000-2d043bbdcdef8928c5c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0030900000-be95af30a5a2df465a23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01di-0559600000-2902cdd67bd4d0eadf70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05r0-0947000000-19b0a434dfefdc494a74 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000900000-b443122f14709b86cf0d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0006900000-3de9a8105c18b89cee94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ur-1229300000-cfae96e16145ab8c2f5d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-77b5198b79db9bad8b8e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0007900000-283a373da6d81aa93f41 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-0229400000-062e77e5ea74ff4226fc | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0040605 |
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FooDB ID | FDB020395 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00019336 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131752862 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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