Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:01 UTC |
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Update date | 2019-11-26 03:06:19 UTC |
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Primary ID | FDB012168 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Scopolin |
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Description | Scopolin is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Scopolin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Scopolin can be found in a number of food items such as sweet potato, oat, wild celery, and potato, which makes scopolin a potential biomarker for the consumption of these food products. Scopolin is a glucoside of scopoletin formed by the action of the enzyme scopoletin glucosyltransferase . |
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CAS Number | 531-44-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H18O9 |
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IUPAC name | 6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 |
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InChI Key | SGTCGCCQZOUMJJ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O |
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Average Molecular Weight | 354.3087 |
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Monoisotopic Molecular Weight | 354.095082174 |
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Classification |
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Description | Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound 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 | Coumarin glycosides |
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Direct Parent | Coumarin glycosides |
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Alternative Parents | |
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Substituents | - Coumarin-7-o-glycoside
- Coumarin o-glycoside
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monosaccharide
- Oxane
- Pyran
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-052f-0907000000-03591ff21234792c11d2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-d493445e19491b88fbd8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-1900000000-bb497c4a1947e63d8e8b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-1619000000-08cae2cb30ff5c1f9e60 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-1912000000-4a678bacd1e80bcd96f0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004m-1900000000-7fb5d3529ee331c5c317 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0904000000-b26534126ef22da7c37a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0901000000-306f58175a4be02dc16d | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-4940000000-cb6707468f7d80f853c2 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0309000000-467a8018d608fcb3ac46 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbc-2945000000-a3a76507241adf8effc1 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2901000000-dc569781a728ec97a7f6 | 2021-10-21 | 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 | C01527 |
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Pubchem Compound ID | 346340 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16065 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | HJZ66-A:HDW78-A |
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EAFUS ID | Not Available |
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Dr. Duke ID | SCOPOLIN|SCOPOLETIN-7-GLUCOSIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002500 |
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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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