PhytoHub: Showing entry for Hydroxytyrosol 4'-sulfate

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

Similar Structures

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 Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(31.01783932,2.737447816);(80.96408832,0.9901757296);(81.03348852,0.9328139622);(83.04913772,1.188723672);(109.0284026,1.68762677);(121.0284026,2.409473849);(123.0440518,2.965201997);(124.0518764,1.297345412);(125.059701,2.26505033);(135.0440518,1.535251969);(136.0518764,1.39635904);(137.059701,1.364165659);(148.0154921,0.8966225895);(149.0233167,1.268056574);(150.0311413,1.203907662);(151.0389659,1.439356206);(152.0467905,0.9195744142);(153.0546151,2.180480653);(154.0624397,2.36993134);(188.9852149,1.907375813);(189.9930395,1.195929929);(201.9930395,1.858038568);(203.0008641,15.37015767);(204.0039207,1.370636374);(204.0086887,2.91940995);(204.9987695,0.8917306892);(205.0165133,2.573549541);(206.0243379,1.672219204);(216.0086887,2.948937801);(217.0165133,2.838173586);(234.019252,2.592252553)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(31.01783932,2.737447816);(80.96408832,0.9901757296);(81.03348852,0.9328139622);(83.04913772,1.188723672);(109.0284026,1.68762677);(121.0284026,2.409473849);(123.0440518,2.965201997);(124.0518764,1.297345412);(125.059701,2.26505033);(135.0440518,1.535251969);(136.0518764,1.39635904);(137.059701,1.364165659);(148.0154921,0.8966225895);(149.0233167,1.268056574);(150.0311413,1.203907662);(151.0389659,1.439356206);(152.0467905,0.9195744142);(153.0546151,2.180480653);(154.0624397,2.36993134);(188.9852149,1.907375813);(189.9930395,1.195929929);(201.9930395,1.858038568);(203.0008641,15.37015767);(204.0039207,1.370636374);(204.0086887,2.91940995);(204.9987695,0.8917306892);(205.0165133,2.573549541);(206.0243379,1.672219204);(216.0086887,2.948937801);(217.0165133,2.838173586);(234.019252,2.592252553)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(217.01652,66.24);(217.01652,66.24);(217.01652,66.24);(217.01652,66.24);(217.01652,66.24);(217.01652,66.24);(233.01144,20.43);(235.02709,32.65);(235.02709,32.65);(235.02709,32.65);(235.02709,32.65);(235.02709,32.65);(235.02709,32.65)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(95.04914,7.51);(95.04914,7.51);(95.04914,7.51);(97.06479,5.76);(97.06479,5.76);(109.02841,23.61);(109.02841,23.61);(111.04406,20.13);(111.04406,20.13);(123.04406,6.6);(123.04406,6.6);(133.02841,5.66);(133.02841,5.66);(133.02841,5.66);(133.02841,5.66);(133.02841,5.66);(133.02841,5.66);(133.02841,5.66);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(135.04406,23.09);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(153.05462,5.69);(153.05462,5.69);(153.05462,5.69);(153.05462,5.69);(153.05462,5.69);(153.05462,5.69);(153.05462,5.69);(199.00596,6.41);(199.00596,6.41);(217.01652,25.5);(217.01652,25.5);(217.01652,25.5);(217.01652,25.5);(217.01652,25.5);(217.01652,25.5);(235.02709,11.93);(235.02709,11.93);(235.02709,11.93);(235.02709,11.93);(235.02709,11.93);(235.02709,11.93)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,13.32);(65.03858,11.69);(67.01784,9.97);(67.01784,9.97);(91.01784,33.46);(91.01784,33.46);(95.04914,13.8);(95.04914,13.8);(95.04914,13.8);(105.03349,63.35);(105.03349,63.35);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(109.06479,9.83);(109.06479,9.83);(117.03349,24.28);(117.03349,24.28);(119.04914,12.5);(119.04914,12.5);(133.02841,38.57);(133.02841,38.57);(133.02841,38.57);(133.02841,38.57);(133.02841,38.57);(133.02841,38.57);(133.02841,38.57)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0);(233.01253,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,10.36);(96.9601,72.35);(203.00197,6.78);(203.00197,6.78);(203.00197,6.78);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(230.99688,12.22);(233.01253,15.49);(233.01253,15.49);(233.01253,15.49);(233.01253,15.49);(233.01253,15.49);(233.01253,15.49);(233.01253,15.49)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(80.96519,13.44);(96.9601,100.0);(121.0295,4.79);(121.0295,4.79);(123.04515,3.26);(123.04515,3.26);(203.00197,5.24);(203.00197,5.24);(203.00197,5.24);(230.99688,3.92)

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

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Showing entry for Hydroxytyrosol 4'-sulfate