Hydroxytyrosol acetate sulfate
Showing entry for Hydroxytyrosol acetate sulfate
Identification
- PhytoHub ID
- PHUB002386
- Name
- Hydroxytyrosol acetate sulfate
- Systematic Name
- (2-acetylperoxysulfonylperoxy-2-oxoethyl) 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate
- Synonyms
- hydroxytyrosol acetate sulphate
- CAS Number
- Not Available
- Average Mass
- 425.32
- Monoisotopic Mass
- 425.026410721
- Chemical Formula
- C13H15NO13S
- IUPAC Name
- 2-{[(acetylperoxy)sulfonyl]peroxy}-2-oxoethyl 2-amino-3-(2,3,4-trihydroxyphenyl)propanoate
- InChI Key
- JLMHVOFXVNOVCX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H15NO13S/c1-6(15)24-26-28(21,22)27-25-10(17)5-23-13(20)8(14)4-7-2-3-9(16)12(19)11(7)18/h2-3,8,16,18-19H,4-5,14H2,1H3
- SMILES
CC(=O)OOS(=O)(=O)OOC(=O)COC(=O)C(N)CC1=C(O)C(O)=C(O)C=C1
- Structure
Structure for Hydroxytyrosol acetate sulfate
Calculated Properties
- Solubility (ALOGPS)
- 8.07e-01 g/l
- LogS (ALOGPS)
- -2.72
- LogP (ALOGPS)
- 1.16
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 12
- Polar Surface Area
- 218.20999999999995
- Refractivity
- 84.0432
- Polarizability
- 35.63629665440348
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 6.611001198601312
- pKa (strongest acidic)
- 8.85658956370022
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 129850067
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 |
| Virgin olive oil Secoiridoids | Not Available | Not Available | Show Food Phytochemical | |
| Olive oil (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
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 acetate sulfate | human | plasma | gut microbiota metabolite | Not Available | Not Available | Not Available | C13H15NO13S | 425.026410721 | Detailed Intervention Studies | Publications | ||
| Virgin olive oil Secoiridoids | Hydroxytyrosol acetate sulfate | human | plasma, urine | host metabolism | 1h-3h | 2-5µmol/L | Not Available | C13H15NO13S | 425.026410721 | Detailed Intervention Studies | Publications | ||
| Olive oil (Poly)phenols | Hydroxytyrosol acetate sulfate | human | plasma | host metabolism | 1h-3h | 2-5µmol/L | Not Available | C13H15NO13S | 425.026410721 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|