Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:42 UTC |
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Update date | 2019-11-26 03:11:16 UTC |
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Primary ID | FDB015192 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside |
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Description | (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside is an extremely weak basic (essentially neutral) compound (based on its pKa) (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside has been detected, but not quantified in, alcoholic beverages. This could make (7E,7'r,8'r)-e-viniferin 3',5'-diglucoside a potential biomarker for the consumption of these foods. |
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CAS Number | 617-45-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(7E,7'R,8'R)-e-Viniferin 3',5'-di-O-b-D-glucopyranoside | manual | (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside | manual |
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Predicted Properties | |
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Chemical Formula | C40H42O16 |
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IUPAC name | 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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InChI Identifier | InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+ |
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InChI Key | RPVPDEHWWUFGBW-DAFODLJHSA-N |
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Isomeric SMILES | OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\C=C\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 778.76 |
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Monoisotopic Molecular Weight | 778.247285272 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Stilbene glycoside
- 1-phenylcoumaran
- Phenolic glycoside
- Stilbene
- O-glycosyl compound
- Glycosyl compound
- Coumaran
- Styrene
- Phenoxy compound
- Phenol ether
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Polyol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 61.69%; H 5.44%; O 32.87% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | splash10-02vj-0200368900-4c6258e4094171424e17 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hg2-0210964000-6360df95f61b79e64b89 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gw1-1280941000-851544393bba519aadb5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1200114900-ae91362a20c0ce352478 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-3501589500-f2119851c655392b2c83 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udj-4200912000-dc6718dc1fd5767c95f4 | 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 | HMDB36321 |
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CRC / DFC (Dictionary of Food Compounds) ID | CMC70-E:JYO60-O |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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