PhytoHub: Showing entry for Hydroxytyrosol 3'-glucuronide

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

Similar Structures

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0902000000-f69156ad1767435cc58b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0900000000-83e06317d43cb71bbe77	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-c4d53ea3768c21e4513a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ba-0697000000-36d3f7d8379071ab7951	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ei-1920000000-dd1df37a8f4b8472f269	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05a9-1920000000-d18e4d6d0a45cad3e9a1	2021-09-25	View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
3'-Hydroxytyrosol	Olive oil	Fats and oils	Publications	Show
Hydroxytyrosol	Olive, black	Fruit, Drupes	Publications	Show
3'-Hydroxytyrosol	Olive, green	Fruit, Drupes		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
	3'-Hydroxytyrosol		Hydroxytyrosol 3'-glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₈O₉	330.09508216	Detailed Intervention Studies	Publications
	Hydroxytyrosol		Hydroxytyrosol 3'-glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₈O₉	330.09508216	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Hydroxytyrosol 3'-glucuronide