5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Showing entry for 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Identification
- PhytoHub ID
- PHUB001755
- Name
- 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 287.26
- Monoisotopic Mass
- 287.023097448
- Chemical Formula
- C11H11O7S
- IUPAC Name
- 2-hydroxy-5-{[(2R)-5-oxooxolan-2-yl]methyl}phenyl sulfate
- InChI Key
- YAXFVDUJDAQPTJ-SVGMAFHSNA-M
- InChI Identifier
InChI=1/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)/p-1/t8-/s2
- SMILES
OC1=CC=C(C[[email protected]]2CCC(=O)O2)C=C1OS([O-])(=O)=O
- Structure
Structure for 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.32e+00 g/l
- LogS (ALOGPS)
- -2.37
- LogP (ALOGPS)
- 0.79
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 112.96000000000001
- Refractivity
- 62.17780000000001
- Polarizability
- 25.396512512041117
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.413491424833225
- pKa (strongest acidic)
- -2.1298547235396534
- 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-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate | rat | urine | gut microbiota metabolite | Not Available | Not Available | C11H11O7S | 287.023097448 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available