5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate
Showing entry for 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate
Identification
- PhytoHub ID
- PHUB002218
- Name
- 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate
- Systematic Name
- 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 304.27
- Monoisotopic Mass
- 304.02528852
- Chemical Formula
- C11H12O8S
- IUPAC Name
- (2,6-dihydroxy-4-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl)oxidanesulfonic acid
- InChI Key
- NPIMUIQBYBJSBB-SSDOTTSWSA-N
- InChI Identifier
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)/t7-/m1/s1
- SMILES
OC1=CC(C[C@H]2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O
- Structure
Structure for 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 130.35999999999999
- Refractivity
- 65.28040000000001
- Polarizability
- 27.037944502756506
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.1240228830472905
- pKa (strongest acidic)
- -2.30219775569222
- 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
- (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 |
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)
No food source information available of its precursor(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 | 5-(3′,5′-Dihydroxyphenyl)-γ-valerolactone-4′-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O8S | 304.02528852 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|