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 19:50:43 UTC |
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Update Date | 2021-09-23 19:50:45 UTC |
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HMDB ID | HMDB0302696 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sakuranin |
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Description | Sakuranin is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, sakuranin is considered to be a flavonoid lipid molecule. Sakuranin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sakuranin can be found in black walnut and prunus (cherry, plum), which makes sakuranin a potential biomarker for the consumption of these food products. Sakuranin is a flavanone, a type of flavonoid. It is the O-glucoside of sakuranetin. It can be found in Prunus sp . |
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Structure | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H24O10 |
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Average Molecular Weight | 448.42 |
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Monoisotopic Molecular Weight | 448.136946988 |
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IUPAC Name | 2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | sakuranin |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3 |
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InChI Key | NEPMMBQHELYZIW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 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 O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-5-o-glycoside
- Flavonoid o-glycoside
- 7-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Monohydroxyflavonoid
- Flavan
- Phenolic glycoside
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Ketone
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Organic oxygen compound
- 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 - Sakuranin 10V, Positive-QTOF | splash10-001a-0290700000-c40adb7fdda021d2ca9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 20V, Positive-QTOF | splash10-00kr-0590000000-2cbfcd59ebb12e7fe9bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 40V, Positive-QTOF | splash10-01b9-0940000000-03753f87f130be35a622 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 10V, Negative-QTOF | splash10-000b-1261900000-0b897d17790f09ee55dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 20V, Negative-QTOF | splash10-00kr-1290200000-db23afd07bd72d2539ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 40V, Negative-QTOF | splash10-01bi-3490000000-b45515b4490ab66c6572 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 10V, Positive-QTOF | splash10-0002-0003900000-ba334bd568b183c0a6fe | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 20V, Positive-QTOF | splash10-004i-0009000000-dd170441a460e6e47e05 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakuranin 40V, Positive-QTOF | splash10-01ti-0809000000-081362857e475e7fd689 | 2021-10-21 | Wishart Lab | View Spectrum |
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