Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:59 UTC |
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Update date | 2019-11-26 03:06:10 UTC |
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Primary ID | FDB012095 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tomenin |
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Description | Tomenin 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. Tomenin has been detected, but not quantified in, fruits and nanking cherries (Prunus tomentosa). This could make tomenin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tomenin. |
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CAS Number | 28446-08-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H20O10 |
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IUPAC name | 6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3 |
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InChI Key | DHNNEMKGTXETQO-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1 |
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Average Molecular Weight | 384.3347 |
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Monoisotopic Molecular Weight | 384.10564686 |
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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-5-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 | 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 | Tomenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0l6r-9348000000-01addb6ee4bfecfa433f | Spectrum | Predicted GC-MS | Tomenin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-2121129000-4c8b6bbf583d2001a3b7 | Spectrum | Predicted GC-MS | Tomenin, 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 | splash10-00dr-0198000000-c67117320eea12082863 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0291000000-eec11519358598dea9c4 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-2590000000-a94015b5bbce26808707 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0089-1149000000-1e2e0d0cfc6384438725 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1393000000-1ba460c0a6c2f255d2d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0adm-4970000000-f71f8e07aac986aade62 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0029000000-0dff1d0949e0f8d07c10 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00yi-1296000000-eb915859446949493e36 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00bl-1921000000-3985706a781737bc90b9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0091000000-f8faa2acfed6a1bc6873 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0091000000-50957b35c30b8fc0142b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-4290000000-28e1f2ad658ae4c25e27 | 2021-09-23 | 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 | 25233765 |
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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 | HMDB33900 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFL42-W:HDC86-F |
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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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