4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide
Showing entry for 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide
Identification
- PhytoHub ID
- PHUB002238
- Name
- 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide
- Systematic Name
- 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 402.352
- Monoisotopic Mass
- 402.116211528
- Chemical Formula
- C17H22O11
- IUPAC Name
- Not Available
- InChI Key
- BKJQCPDRWDNBIN-NMKWKLTFNA-N
- InChI Identifier
InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-9(19)10(6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)/t8-,12?,13?,14?,15?,17?/s2
- SMILES
O[C@H](CCC(O)=O)CC1=CC=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1
- Structure
Structure for 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- 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
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C17H22O11 | 402.116211528 | Detailed Intervention Studies | Publications | ||
| Cocoa Flavan-3-ols | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C17H22O11 | 402.116211528 | Detailed Intervention Studies | Publications | ||
| (-)-Epicatechin | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C17H22O11 | 402.116211528 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | Microbiota | Effect, clusters | Publications | ||
| Cocoa Flavan-3-ols | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | Microbiota | Effect, clusters | Publications | ||
| (-)-Epicatechin | 4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide | Microbiota | Effect, clusters | Publications |