5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Showing entry for 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Identification
- PhytoHub ID
- PHUB001755
- Name
- 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
- Systematic Name
- 5-(4'-Hydroxyphenyl)-γ-valerolactone-3'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 288.27
- Monoisotopic Mass
- 288.0303739
- Chemical Formula
- C11H12O7S
- IUPAC Name
- (2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid
- InChI Key
- YAXFVDUJDAQPTJ-MRVPVSSYSA-M
- InChI Identifier
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/m1/s1
- SMILES
OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1OS(O)(=O)=O
- Structure
Structure for 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 110.13
- Refractivity
- 63.29950000000001
- Polarizability
- 25.78440030700712
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.413491424833225
- pKa (strongest acidic)
- -2.1298547235396534
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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 | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Almond Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Apple Flavan-3-ols | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | human rat | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 200-500 nmol/L | 10-30% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Black tea Flavan-3-ols | 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | 5h-8h | 20-50 nmol/L | <1% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Almond Flavan-3-ols | 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 70-90% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Apple Flavan-3-ols | 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C11H12O7S | 288.0303739 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|