5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate
Showing entry for 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB001750
- Name
- 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 289.28
- Monoisotopic Mass
- 289.038747513
- Chemical Formula
- C11H13O7S
- IUPAC Name
- 3-(4-carboxy-2-hydroxybutyl)phenyl sulfate
- InChI Key
- DMBFBGLRQKIWGT-UHFFFAOYNA-M
- InChI Identifier
InChI=1/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)/p-1
- SMILES
OC(CCC(O)=O)CC1=CC=CC(OS([O-])(=O)=O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.43e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- 0.43
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 7
- Polar Surface Area
- 123.96000000000001
- Refractivity
- 63.6891
- Polarizability
- 26.55186272230522
- Formal Charge
- -1
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.7537311905121236
- pKa (strongest acidic)
- -1.826559620626747
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- 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 from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate | rat | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H13O7S | 289.038747513 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available