Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:27:16 UTC |
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Update Date | 2022-03-07 02:54:52 UTC |
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HMDB ID | HMDB0036322 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside |
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Description | (7Z,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 (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside has been detected, but not quantified in, alcoholic beverages. This could make (7Z,7'r,8'r)-e-viniferin 3',5'-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside. |
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Structure | OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O 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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Synonyms | Not Available |
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Chemical Formula | C40H42O16 |
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Average Molecular Weight | 778.7519 |
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Monoisotopic Molecular Weight | 778.247285296 |
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IUPAC Name | 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-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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Traditional Name | 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-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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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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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-RJRFIUFISA-N |
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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Positive-QTOF | splash10-02vj-0200368900-4c6258e4094171424e17 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Positive-QTOF | splash10-0hg2-0210964000-6360df95f61b79e64b89 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Positive-QTOF | splash10-0gw1-1280941000-851544393bba519aadb5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Negative-QTOF | splash10-004i-1200114900-ae91362a20c0ce352478 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Negative-QTOF | splash10-014j-3501589500-f2119851c655392b2c83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Negative-QTOF | splash10-0udj-4200912000-dc6718dc1fd5767c95f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Negative-QTOF | splash10-0uxr-0000924300-a75af49468208acda68e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Negative-QTOF | splash10-0udi-2000912100-0121c619491014f6bdde | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Negative-QTOF | splash10-0udi-3100911100-9c349cf227c6a1108c1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Positive-QTOF | splash10-02vj-0100028900-2c7835e87cc011622a73 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Positive-QTOF | splash10-0a4i-1100008900-8963a2a9a61e6721e79b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Positive-QTOF | splash10-0a4i-9300005800-14fdc9cbe5d9d3d42978 | 2021-09-23 | Wishart Lab | View Spectrum |
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