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
Structure for 5-(Phenyl)-gamma-valerolactone-3'-sulfate
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 Phytohub
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