Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:36 UTC |
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Update date | 2019-11-26 03:04:51 UTC |
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Primary ID | FDB011356 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Coriandrin |
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Description | Coriandrin belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Coriandrin has been detected, but not quantified in, corianders (Coriandrum sativum) and herbs and spices. This could make coriandrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coriandrin. |
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CAS Number | 116408-80-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H10O4 |
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IUPAC name | 4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one |
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InChI Identifier | InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3 |
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InChI Key | BUZQIMYNOWPYHH-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2 |
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Average Molecular Weight | 230.2161 |
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Monoisotopic Molecular Weight | 230.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isocoumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Isocoumarins and derivatives |
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Alternative Parents | |
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Substituents | - Isocoumarin
- Benzopyran
- 2-benzopyran
- Benzofuran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Vinylogous ester
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen 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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: 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 | Coriandrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0wni-0690000000-a61192cb45c4d52bcb50 | Spectrum | Predicted GC-MS | Coriandrin, 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-0090000000-144a83b2ddc603cdd5d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-f2c8d34c51f58a54f55b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0540-0930000000-7b3f4ff100e6b3273b06 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0290000000-469528402b73a8fe2d57 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0290000000-081d885c085040cd8854 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-0900000000-0189d6dbc2ab545cbe40 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-b29cad5020b201a2ccb8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-b29cad5020b201a2ccb8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002k-0940000000-f61f040b972bf3877180 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-e24c4d11d47d7c4f6870 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-0541954602ef16e0aecf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1490000000-ad084bb0245da690deeb | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 106782 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 119586 |
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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 | HMDB33329 |
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CRC / DFC (Dictionary of Food Compounds) ID | GNF59-V:GNF59-V |
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EAFUS ID | Not Available |
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Dr. Duke ID | CORIANDRIN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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