PhytoHub: Showing entry for Hydroxytyrosol acetate sulfate

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

Similar Structures

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 Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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

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Showing entry for Hydroxytyrosol acetate sulfate