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
- Not Available
- 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
Structure for 5-(Phenyl)-gamma-valerolactone-3'-sulfate
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 Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | 5-(Phenyl)-gamma-valerolactone-3'-sulfate | rat | urine | gut microbiota metabolite | Not Available | Not Available | C11H11O6S | 271.028182828 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available