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 19:55:41 UTC |
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Update Date | 2021-09-23 19:55:41 UTC |
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HMDB ID | HMDB0302704 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Kaempferol 3-O-alpha-L-galactoside |
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Description | Kaempferol 3-o-alpha-l-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. Kaempferol 3-o-alpha-l-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-alpha-l-galactoside can be found in corn and sweet bay, which makes kaempferol 3-o-alpha-l-galactoside a potential biomarker for the consumption of these food products. |
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Structure | OC[C@@H]1O[C@@H](OC2=C(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/C21H20O11/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/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21-/m0/s1 |
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Synonyms | Value | Source |
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Kaempferol 3-O-a-L-galactoside | Generator | Kaempferol 3-O-α-L-galactoside | Generator |
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Chemical Formula | C21H20O11 |
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Average Molecular Weight | 448.3769 |
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Monoisotopic Molecular Weight | 448.100561482 |
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IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@@H]1O[C@@H](OC2=C(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/C21H20O11/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/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21-/m0/s1 |
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InChI Key | JPUKWEQWGBDDQB-FOZFMQHWSA-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
- Flavone
- Hydroxyflavonoid
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organooxygen compound
- 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 | 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 - Kaempferol 3-O-alpha-L-galactoside 10V, Positive-QTOF | splash10-000j-0190800000-d3b297eb0fe481caa10a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 20V, Positive-QTOF | splash10-000i-0190000000-1e520254d0769f8f845e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 40V, Positive-QTOF | splash10-05n0-3590000000-7f6360b543570fc55716 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 10V, Negative-QTOF | splash10-000b-1151900000-879fdf0c200d1a8caf5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 20V, Negative-QTOF | splash10-000i-1190200000-8b8be60a1a225937d8d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 40V, Negative-QTOF | splash10-000i-3590000000-22efe60043282fcdf379 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 10V, Positive-QTOF | splash10-000i-0090200000-706a2cc703dc724225bc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 20V, Positive-QTOF | splash10-000k-0090900000-437e416a439402c510ac | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 40V, Positive-QTOF | splash10-000i-0090000000-03ec6f5113b2bb58d5cf | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 10V, Negative-QTOF | splash10-0002-0000900000-84741e5bcc8a2704c4e5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 20V, Negative-QTOF | splash10-0002-0050900000-bcc3a3527efd34a15656 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-O-alpha-L-galactoside 40V, Negative-QTOF | splash10-001i-0090000000-d4a9b7661844b5b3c308 | 2021-10-21 | Wishart Lab | View Spectrum |
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