Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:14 UTC |
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Update date | 2019-11-26 03:07:07 UTC |
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Primary ID | FDB012572 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Methoxyseselin |
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Description | 5-Methoxyseselin belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 5-Methoxyseselin has been detected, but not quantified in, citrus. This could make 5-methoxyseselin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5-Methoxyseselin. |
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CAS Number | 31525-76-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H14O4 |
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IUPAC name | 5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one |
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InChI Identifier | InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3 |
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InChI Key | ZNMRQYJUVCXNGK-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O2 |
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Average Molecular Weight | 258.2693 |
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Monoisotopic Molecular Weight | 258.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Pyranocoumarins |
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Direct Parent | Angular pyranocoumarins |
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Alternative Parents | |
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Substituents | - Angular pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | 5-Methoxyseselin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-07c6-1190000000-3ef5f1266ee2caf2a6fa | Spectrum | Predicted GC-MS | 5-Methoxyseselin, 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 | splash10-0a4i-0090000000-5c1bd9b99c1f6a9d6a0a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-f30db842e92fac40267b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gi0-4890000000-09ae8832fbbcd27373d7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-3fb8645e83e598153ecc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-cb381b3e8dd997160228 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ow-0970000000-6a3c12ba63fc04291272 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-5899da0eda98839d58ad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-1dd4d6003d5dd52eddf5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-1390000000-1b59afc6cba158fa52ee | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-c2a50a42dfada53572a9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-0090000000-8d88e22db1993e2c8e48 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03y0-0590000000-e6c5f119bb6d1bcc0be2 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 256612 |
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ChEMBL ID | CHEMBL479894 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 290897 |
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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 | HMDB34255 |
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CRC / DFC (Dictionary of Food Compounds) ID | LLK49-G:HJB94-R |
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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 | C00036600 |
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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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