Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-22 04:59:13 UTC |
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Update Date | 2021-09-22 04:59:13 UTC |
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HMDB ID | HMDB0301672 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Hydroxyphloretin 2'-O-glucoside |
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Description | 3-hydroxyphloretin 2'-o-glucoside 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. 3-hydroxyphloretin 2'-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-glucoside a potential biomarker for the consumption of this food product. |
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Structure | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H24O11 |
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Average Molecular Weight | 452.4087 |
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Monoisotopic Molecular Weight | 452.13186161 |
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IUPAC Name | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one |
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Traditional Name | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
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InChI Identifier | InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 |
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InChI Key | AONTYURQWYQJNQ-QNDFHXLGSA-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 o-glycoside
- 2'-hydroxy-dihydrochalcone
- Phenolic glycoside
- Linear 1,3-diarylpropanoid
- Cinnamylphenol
- Alkyl-phenylketone
- Hexose monosaccharide
- Butyrophenone
- Glycosyl compound
- O-glycosyl compound
- Phenylketone
- Benzoyl
- Phenoxy compound
- Catechol
- Phenol ether
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Vinylogous acid
- Secondary alcohol
- Ketone
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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