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
- 271.26
- Monoisotopic Mass
- 271.028182828
- Chemical Formula
- C11H11O6S
- IUPAC Name
- 3-[(5-oxooxolan-2-yl)methyl]phenyl sulfate
- InChI Key
- DPRDYFJWDRNYAZ-UHFFFAOYNA-M
- InChI Identifier
InChI=1/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
[O-]S(=O)(=O)OC1=CC(CC2CCC(=O)O2)=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.66e-01 g/l
- LogS (ALOGPS)
- -2.79
- LogP (ALOGPS)
- 0.83
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 92.72999999999999
- Refractivity
- 60.196900000000014
- Polarizability
- 24.77917095779143
- Formal Charge
- -1
- 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
- Polyphenols
- Class
- Polyphenol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
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 | 50-200 nmol/L | <1% | C11H11O6S | 271.028182828 | Detailed Intervention Studies | Publications | ||
Green tea Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H11O6S | 271.028182828 | Detailed Intervention Studies | |||
Red Grape pomace Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H11O6S | 271.028182828 | Detailed Intervention Studies | |||
Hazelnut Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H11O6S | 271.028182828 | Detailed Intervention Studies | |||
Cocoa Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | Not Available | <1% | C11H11O6S | 271.028182828 | 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 | 1-5% | C11H11O6S | 271.028182828 | Detailed Intervention Studies | Publications | ||
Cranberry Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H11O6S | 271.028182828 | Detailed Intervention Studies | |||
Black tea Flavan-3-ols | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H11O6S | 271.028182828 | Detailed Intervention Studies | |||
(−)-Catechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H11O6S | 271.028182828 | Publications | |||
(-)-Epicatechin 3-O-gallate | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | <20 nmol/L | <1% | C11H11O6S | 271.028182828 | Publications | |||
(+)-Epicatechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 20-50 nmol/L | 1-5% | C11H11O6S | 271.028182828 | Publications | |||
Procyanidin dimer B2 | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C11H11O6S | 271.028182828 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
(−)-Catechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
(-)-Epicatechin 3-O-gallate | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
(+)-Epicatechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | Microbiota | Effect, clusters | Publications |