Hydroxytyrosol 3'-glucuronide
Showing entry for Hydroxytyrosol 3'-glucuronide
Identification
- PhytoHub ID
- PHUB002391
- Name
- Hydroxytyrosol 3'-glucuronide
- Systematic Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
- Synonyms
- 2-(beta-D-Glucopyranuronosyloxy)-4-(2-hydroxyethyl)phenol
- 4'-hydroxytyrosol-3'-glucuronide
- CAS Number
- Not Available
- Average Mass
- 330.289
- Monoisotopic Mass
- 330.09508216
- Chemical Formula
- C14H18O9
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
- InChI Key
- CPHMFZSEPDNJAZ-BYNIDDHOSA-N
- InChI Identifier
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
- SMILES
[H][C@@]1(OC2=C(O)C=CC(CCO)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Hydroxytyrosol 3'-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.70e+01 g/l
- LogS (ALOGPS)
- -1.29
- LogP (ALOGPS)
- -0.82
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 156.91
- Refractivity
- 73.60249999999999
- Polarizability
- 30.82111474512751
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.4113897508989384
- pKa (strongest acidic)
- 3.172003877058046
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 101422215
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 | |
|---|---|---|---|---|
| 3'-Hydroxytyrosol | Polyphenols | Miscellaneous polyphenols | Not Available | Show Food Phytochemical |
| Hydroxytyrosol | Polyphenols | Miscellaneous polyphenols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Tyrosols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Tyrosol", "Tyrosol derivative"]
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