4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide
Showing entry for 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide
Identification
- PhytoHub ID
- PHUB001748
- Name
- 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide
- Systematic Name
- Not Available
- Synonyms
- 4-hydroxy-5-(3-methoxyphenyl)valeric acid-4- glucuronide
- 5-(3-methoxyphenyl)-4-hydroxyvaleric acid-4-glucuronide
- 5-(3'-methoxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide
- 5-(3'-Methoxyphenyl)-gamma-hydroxyvaleric acid-4'-O-glucuronide
- CAS Number
- Not Available
- Average Mass
- 416.379
- Monoisotopic Mass
- 416.131861593
- Chemical Formula
- C18H24O11
- IUPAC Name
- 6-[4-(4-carboxy-2-hydroxybutyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- WOBDOUCWWPCYBL-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C18H24O11/c1-27-11-7-8(6-9(19)3-5-12(20)21)2-4-10(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h2,4,7,9,13-16,18-19,22-24H,3,5-6H2,1H3,(H,20,21)(H,25,26)
- SMILES
COC1=CC(CC(O)CCC(O)=O)=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.05e+00 g/l
- LogS (ALOGPS)
- -2.01
- LogP (ALOGPS)
- -0.68
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 9
- Polar Surface Area
- 183.20999999999998
- Refractivity
- 93.29399999999998
- Polarizability
- 40.40677546051533
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.7416207765877205
- pKa (strongest acidic)
- 3.0674226360895913
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Polyphenol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide | rat | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C18H24O11 | 416.131861593 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|