Hydroxytyrosol 4'-sulfate
Showing entry for Hydroxytyrosol 4'-sulfate
Identification
- PhytoHub ID
- PHUB002388
- Name
- Hydroxytyrosol 4'-sulfate
- Systematic Name
- [2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfate
- Synonyms
- [2-hydroxy-4-(2-hydroxyethyl)phenyl] hydrogen sulfate
- Hydroxy Tyrosol 4-Sulfate
- Hydroxy Tyrosol 4-Sulfate
- CAS Number
- 425408-51-1
- Average Mass
- 234.22
- Monoisotopic Mass
- 234.019809216
- Chemical Formula
- C8H10O6S
- IUPAC Name
- [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid
- InChI Key
- VNPXBLBTQUFCHO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
- SMILES
OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
- Structure
Structure for Hydroxytyrosol 4'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.59e+00 g/l
- LogS (ALOGPS)
- -1.71
- LogP (ALOGPS)
- -1.19
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 104.05999999999999
- Refractivity
- 51.5825
- Polarizability
- 21.016962120536345
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.4306243104442027
- pKa (strongest acidic)
- -2.1855462663933127
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 71749405
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Miscellaneous polyphenol metabolites
- Sub-class
- Oleuropein metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Hydroxytyrosol | Polyphenols | Miscellaneous polyphenols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Primary alcohols", "Sulfuric acid monoesters", "Tyrosols and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Primary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tyrosol derivative"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Hydroxytyrosol | Olive, black | Fruit, Drupes | Publications | Show | |
| Hydroxytyrosol | Olive, green | Fruit, Drupes | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Hydroxytyrosol | Hydroxytyrosol 4'-sulfate | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C8H10O6S | 234.019809216 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|