Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 03:41:51 UTC |
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Update Date | 2021-09-23 03:41:52 UTC |
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HMDB ID | HMDB0301924 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Aromadendrin 3-galactoside |
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Description | Aromadendrin 3-galactoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Aromadendrin 3-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Aromadendrin 3-galactoside can be found in common buckwheat, which makes aromadendrin 3-galactoside a potential biomarker for the consumption of this food product. |
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Structure | OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22O11 |
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Average Molecular Weight | 450.3928 |
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Monoisotopic Molecular Weight | 450.116211546 |
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IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1 |
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InChI Key | VWBWQPAZMNABMR-NOVPTQFRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Flavanonol
- Hydroxyflavonoid
- Flavan
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Chromane
- Benzopyran
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Secondary alcohol
- Ketone
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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Not Available | Not Available |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Positive-QTOF | splash10-0f79-0290600000-264647a31b4f9404e1fe | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Positive-QTOF | splash10-0079-0590100000-32ef00f6d8d51b808ff1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Positive-QTOF | splash10-0kmr-2940000000-b723a40d32b818645aef | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Negative-QTOF | splash10-000b-2351900000-0c54615c95208602089b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Negative-QTOF | splash10-000i-2690200000-7127378986bc381ec207 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Negative-QTOF | splash10-000l-5940000000-1fab804edfce3a55bf55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Positive-QTOF | splash10-0udi-0000900000-544f8fdc0eff0e723cdc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Positive-QTOF | splash10-0udi-0900400000-2e68a2d554ff6a2f382e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Positive-QTOF | splash10-0udi-0920000000-1208f4cb8a69aece8038 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 10V, Negative-QTOF | splash10-0002-0000900000-6ceaa319f9881ee204c6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 20V, Negative-QTOF | splash10-0f6t-0900800000-ebd5867b430004ca2015 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aromadendrin 3-galactoside 40V, Negative-QTOF | splash10-0002-0591000000-2a8003bf40887330b9a0 | 2021-10-21 | Wishart Lab | View Spectrum |
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