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 21:32:11 UTC |
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Update Date | 2022-03-07 02:54:54 UTC |
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HMDB ID | HMDB0036400 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside |
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Description | 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside has been detected, but not quantified in, fruits. This could make 2',7-dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside. |
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Structure | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2 InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H44O14 |
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Average Molecular Weight | 664.6941 |
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Monoisotopic Molecular Weight | 664.273106116 |
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IUPAC Name | 2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2 |
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InChI Identifier | InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3 |
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InChI Key | OZZNZDSQQZCOEV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- 8-prenylated flavan
- 4p-methoxyflavonoid-skeleton
- Flavan
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Phenol ether
- Methoxybenzene
- Anisole
- Phenoxy compound
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Ether
- Acetal
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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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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 - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_17) - 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 - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Negative-QTOF | splash10-0ik9-0201379000-5543d8fc2924e968ac2e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Negative-QTOF | splash10-0udi-1305974000-19032d89d58941cc0887 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Negative-QTOF | splash10-000i-2109220000-487aaaf9afceb0c11794 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Negative-QTOF | splash10-03di-0100019000-fe1afe7494bcb62592c6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Negative-QTOF | splash10-0r09-5100389000-40693ff09a410f50659e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Negative-QTOF | splash10-0pi9-7107975000-a99d2203df65268f6d2b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Positive-QTOF | splash10-0f79-0108978000-df3bca5895f57c73fa31 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Positive-QTOF | splash10-000l-0309410000-f17b8532152ef8edb811 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Positive-QTOF | splash10-000i-1519310000-677ae45f32027f7ee88c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Positive-QTOF | splash10-0udr-0006493000-12385a5f16f8e58b2032 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Positive-QTOF | splash10-0f6t-0505794000-d4d4e975440e843d6044 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Positive-QTOF | splash10-0f7d-5304290000-6ad5b1321e7e18004884 | 2021-09-24 | Wishart Lab | View Spectrum |
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