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 21:03:22 UTC |
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Update Date | 2021-09-23 21:03:22 UTC |
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HMDB ID | HMDB0302837 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Violanthin |
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Description | Violanthin is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Violanthin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Violanthin can be found in rice, which makes violanthin a potential biomarker for the consumption of this food product. |
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Structure | C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H30O14 |
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Average Molecular Weight | 578.5187 |
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Monoisotopic Molecular Weight | 578.163555668 |
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IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one |
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Traditional Name | violanthin |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1 |
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InChI Key | MVOUGOXRXQDXDC-RSPRXDBDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. |
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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 8-C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-8-c-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- C-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Polyol
- Oxacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Organic oxide
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 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 - Violanthin 10V, Positive-QTOF | splash10-01t9-0000190000-32cdacb4cec920dc8759 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 20V, Positive-QTOF | splash10-03dj-2500490000-c28f5c8d19eb7b193284 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 40V, Positive-QTOF | splash10-00mp-3103940000-d9fb7b45ce76d9f477b5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 10V, Negative-QTOF | splash10-004i-1000490000-9cabcf99d9c00d388daf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 20V, Negative-QTOF | splash10-0abc-5101980000-151f32a8e849d154dd79 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 40V, Negative-QTOF | splash10-000x-9204610000-001c7944f7c6ec7d7bad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 10V, Positive-QTOF | splash10-004i-0000090000-ed76a1e0332f66700602 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 20V, Positive-QTOF | splash10-004i-0000090000-ed76a1e0332f66700602 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 40V, Positive-QTOF | splash10-03fr-0401960000-5a234e658d2f7ef736ef | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 10V, Negative-QTOF | splash10-004i-0000090000-205d908166a11e471cd9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 20V, Negative-QTOF | splash10-004i-0000090000-6ecc991f16d1ad27701f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Violanthin 40V, Negative-QTOF | splash10-0a4i-0900530000-72a2c6f9d30c8b330d1e | 2021-10-21 | Wishart Lab | View Spectrum |
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