Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:02:40 UTC |
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Update Date | 2022-03-07 02:53:40 UTC |
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HMDB ID | HMDB0033329 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2 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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Synonyms | Value | Source |
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4-Methoxy-7-methyl-5H-furo(2,3-g)(2)benzopyran-5-one | HMDB | 4-Methoxy-7-methyl-5H-furo(2,3-g)benzopyran-5-one | HMDB | 4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9ci | HMDB | Coriandrin | MeSH |
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Chemical Formula | C13H10O4 |
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Average Molecular Weight | 230.2161 |
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Monoisotopic Molecular Weight | 230.057908808 |
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IUPAC Name | 4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one |
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Traditional Name | 4-methoxy-7-methylfuro[2,3-g]isochromen-5-one |
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CAS Registry Number | 116408-80-1 |
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SMILES | COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2 |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 142 - 143 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 96.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Coriandrin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0wni-0690000000-a61192cb45c4d52bcb50 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Coriandrin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 10V, Positive-QTOF | splash10-001i-0090000000-144a83b2ddc603cdd5d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 20V, Positive-QTOF | splash10-001i-0090000000-f2c8d34c51f58a54f55b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 40V, Positive-QTOF | splash10-0540-0930000000-7b3f4ff100e6b3273b06 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 10V, Negative-QTOF | splash10-004i-0290000000-469528402b73a8fe2d57 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 20V, Negative-QTOF | splash10-004i-0290000000-081d885c085040cd8854 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 40V, Negative-QTOF | splash10-052r-0900000000-0189d6dbc2ab545cbe40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 10V, Negative-QTOF | splash10-004i-0090000000-b29cad5020b201a2ccb8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 20V, Negative-QTOF | splash10-004i-0090000000-b29cad5020b201a2ccb8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 40V, Negative-QTOF | splash10-002k-0940000000-f61f040b972bf3877180 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 10V, Positive-QTOF | splash10-001i-0090000000-e24c4d11d47d7c4f6870 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 20V, Positive-QTOF | splash10-001i-0090000000-0541954602ef16e0aecf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Coriandrin 40V, Positive-QTOF | splash10-001i-1490000000-ad084bb0245da690deeb | 2021-09-22 | Wishart Lab | View Spectrum |
| Show more...
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB011356 |
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KNApSAcK ID | C00054278 |
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Chemspider ID | 106782 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 119586 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1834861 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Hudson JB, Graham EA, Harris L, Ashwood-Smith MJ: The unusual UVA-dependent antiviral properties of the furoisocoumarin, coriandrin. Photochem Photobiol. 1993 Mar;57(3):491-6. [PubMed:8475184 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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