5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
Showing entry for 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
Identification
- PhytoHub ID
- PHUB002161
- Name
- 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
- Systematic Name
- 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 368.33
- Monoisotopic Mass
- 367.987188934
- Chemical Formula
- C11H12O10S2
- IUPAC Name
- Not Available
- InChI Key
- XHSDDTKDIXAVKG-MRVPVSSYSA-N
- InChI Identifier
InChI=1S/C11H12O10S2/c12-11-2-1-8(19-11)3-7-4-9(20-22(13,14)15)6-10(5-7)21-23(16,17)18/h4-6,8H,1-3H2,(H,13,14,15)(H,16,17,18)/t8-/m1/s1
- SMILES
OS(=O)(=O)OC1=CC(OS(O)(=O)=O)=CC(C[C@H]2CCC(=O)O2)=C1
- Structure
Structure for 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 153.5
- Refractivity
- 73.29129999999999
- Polarizability
- 31.682073466160027
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -7.043298212418631
- pKa (strongest acidic)
- -2.7432541625911764
- 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 | |
|---|---|---|---|---|
| Green 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 | Technology | Ion Mode | Collision Energy | View |
|---|
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Green tea Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 10-30% | C11H12O10S2 | 367.987188934 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Green tea Flavan-3-ols | 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate | Microbiota | Effect, clusters | Publications | ||
| (-)-Epicatechin | 5-(Phenyl)-γ-valerolactone-3′,5′-disulfate | Microbiota | Effect, clusters | Publications |