Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:27 UTC |
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Update date | 2019-11-26 03:15:34 UTC |
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Primary ID | FDB018020 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Xanthotoxol glucoside |
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Description | Xanthotoxol glucoside 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. Xanthotoxol glucoside has been detected, but not quantified in, fruits. This could make xanthotoxol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xanthotoxol glucoside. |
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CAS Number | 2009-24-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H16O9 |
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IUPAC name | 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one |
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InChI Identifier | InChI=1S/C17H16O9/c18-6-9-11(20)12(21)13(22)17(24-9)26-16-14-8(3-4-23-14)5-7-1-2-10(19)25-15(7)16/h1-5,9,11-13,17-18,20-22H,6H2 |
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InChI Key | CXQMYXUCGMYFCD-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OC2=C3OC(=O)C=CC3=CC3=C2OC=C3)C(O)C(O)C1O |
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Average Molecular Weight | 364.3035 |
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Monoisotopic Molecular Weight | 364.07943211 |
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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 o-glycoside
- Coumarin-8-o-glycoside
- Phenolic glycoside
- Furanocoumarin
- Linear furanocoumarin
- Psoralen
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzofuran
- Pyranone
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Furan
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Primary alcohol
- 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 | 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 | Xanthotoxol glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zna-8639000000-f59722127901229d96b4 | Spectrum | Predicted GC-MS | Xanthotoxol glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-2121239000-fe79356a6a7a4cef6f56 | Spectrum | Predicted GC-MS | Xanthotoxol glucoside, 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 | splash10-0uxr-0198000000-34fd0ce7415f8ead176c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0491000000-26b653376735412b3733 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-3790000000-010577c3f3909b0436f6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ik9-1249000000-08517ead8a318108e3d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1493000000-aa5e990ae13ae3a82c31 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2940000000-aaaa9798b324790802d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-4ad42a57081866cc8f6d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w29-2198000000-34702f1550fcdea3d5fb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0590000000-9d79b6123affdd3917bb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0092000000-f9b7485a97d488c27c65 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0190000000-371df16e70bdc2377aed | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zg0-6290000000-342bbbeca7aa4c9c3774 | 2021-09-22 | 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 | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB38626 |
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CRC / DFC (Dictionary of Food Compounds) ID | BDW00-J:LDM97-Z |
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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 | 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 | 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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