5-(Phenyl)-gamma-valerolactone-3'-sulfate
Showing entry for 5-(Phenyl)-gamma-valerolactone-3'-sulfate
Identification
- PhytoHub ID
- PHUB001751
- Name
- 5-(Phenyl)-gamma-valerolactone-3'-sulfate
- Systematic Name
- 5-(Phenyl)-γ-valerolactone-3′-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 272.27
- Monoisotopic Mass
- 272.03545928
- Chemical Formula
- C11H12O6S
- IUPAC Name
- {3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
- InChI Key
- DPRDYFJWDRNYAZ-UHFFFAOYSA-M
- InChI Identifier
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)/p-1
- SMILES
OS(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 89.9
- Refractivity
- 61.31860000000001
- Polarizability
- 25.03304416219583
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -7.043280594324714
- pKa (strongest acidic)
- -1.9812497991221525
- 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 |
Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Red Grape pomace Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Hazelnut Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Cranberry Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
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-(Phenyl)-gamma-valerolactone-3'-sulfate | human rat | plasma, urine | host-gut microbiota co-metabolite | 8h-12h | Not Available | 1-5% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Green tea Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Red Grape pomace Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 8h-12h | 50-200 nmol/L | 1-5% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Hazelnut Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Cocoa Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 20-50 nmol/L | 1-5% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Apple Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Cranberry Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | <20 nmol/L | <1% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications | ||
Black tea Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | Not Available | <1% | C11H12O6S | 272.03545928 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
Green tea Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
Red Grape pomace Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
Cocoa Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
Apple Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
Cranberry Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications |