4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate
Showing entry for 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB002220
- Name
- 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate
- Systematic Name
- 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 290.29
- Monoisotopic Mass
- 290.046023965
- Chemical Formula
- C11H14O7S
- IUPAC Name
- Not Available
- InChI Key
- DMBFBGLRQKIWGT-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)
- SMILES
OC(CCC(O)=O)CC1=CC=CC(OS(O)(=O)=O)=C1
- Structure
Structure for 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate
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 | |
|---|---|---|---|---|
| Black tea 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Black tea Flavan-3-ols | 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H14O7S | 290.046023965 | Detailed Intervention Studies | Publications | ||
| (-)-Epicatechin | 4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C11H14O7S | 290.046023965 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|