Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 04:27:12 UTC |
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Update Date | 2021-09-24 04:27:12 UTC |
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HMDB ID | HMDB0303764 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4'-O-Glucopyranosylsinapic acid |
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Description | 4'-o-glucopyranosylsinapic acid is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4'-o-glucopyranosylsinapic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4'-o-glucopyranosylsinapic acid can be found in a number of food items such as green bell pepper, red bell pepper, italian sweet red pepper, and yellow bell pepper, which makes 4'-o-glucopyranosylsinapic acid a potential biomarker for the consumption of these food products. |
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Structure | COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+ |
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Synonyms | Value | Source |
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(2E)-3-(3,5-Dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate | Generator | 4'-O-Glucopyranosylsinapate | Generator |
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Chemical Formula | C17H22O10 |
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Average Molecular Weight | 386.3506 |
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Monoisotopic Molecular Weight | 386.121296924 |
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IUPAC Name | (2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid |
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Traditional Name | (2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+ |
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InChI Key | KKLWTTVTWMTNBP-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Hexose monosaccharide
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid
- O-glycosyl compound
- M-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Monosaccharide
- Secondary alcohol
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Carbonyl group
- 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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