| Record Information |
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| Version | 4.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-08 14:59:03 UTC |
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| Update Date | 2017-12-07 02:55:46 UTC |
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| HMDB ID | HMDB0029183 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide |
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| Description | 4'-o-methyl-(-)-epicatechin-7-o-beta-glucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. 4'-o-methyl-(-)-epicatechin-7-o-beta-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4'-o-methyl-(-)-epicatechin-7-o-beta-glucuronide can be found primarily in blood and urine, as well as in human kidney and liver tissues. 4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C23H26O11 |
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| Average Molecular Weight | 478.4459 |
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| Monoisotopic Molecular Weight | 478.147511674 |
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| IUPAC Name | (3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1=CC=C(C=C1O)C1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=CC(O)=C2C[C@@H]1O |
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| InChI Identifier | InChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)24)20-15(26)8-12-14(25)6-11(7-16(12)33-20)32-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,15,17-21,23-29H,2,8H2,1H3,(H,30,31)/t15-,17-,18-,19?,20?,21?,23+/m0/s1 |
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| InChI Key | WWUOCDVEANIMJR-PJNUPCPCSA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-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-7-O-glucuronides |
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| Alternative Parents | |
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| Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-7-o-glycoside
- Flavan-3-ol
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavan
- Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Chromane
- Benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Beta-hydroxy acid
- Phenol
- Hydroxy acid
- Monocyclic benzene moiety
- Monosaccharide
- Pyran
- Benzenoid
- Oxane
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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| Disposition | Source: Biological location: |
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| Role | Biological role: |
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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