PhytoHub: Showing entry for Urolithin A-3-sulfate

Urolithin A-3-sulfate

Identification

PhytoHub ID

PHUB001970

Name

Urolithin A-3-sulfate

Systematic Name

8-hydroxy-urolithin-3-sulfate

Synonyms

(8-hydroxy-6-oxobenzo[c]chromen-3-yl) hydrogen sulfate
3,8-dihydroxy-urolithin 3-sulfate
urolithin A-sulfate

CAS Number

Not Available

Average Mass

308.26

Monoisotopic Mass

307.999073772

Chemical Formula

C₁₃H₈O₇S

IUPAC Name

Not Available

InChI Key

WMPNAWQWWZFJTQ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18)

SMILES

OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Ellagitannin metabolites
Sub-class: Urolithins (and ellagic acid metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Ellagic acid	Polyphenols	Phenolic acids	Hydroxybenzoic acids	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(80.96408832,1.670191014);(120.020578,2.176674184);(121.0284026,1.034111239);(184.0154921,0.8986200634);(184.0518764,1.959034702);(186.0311413,1.363886908);(187.9773903,1.560327886);(188.0467905,1.060509278);(188.9852149,0.928601208);(196.0154921,1.443074148);(197.0233167,2.302428955);(198.0311413,2.811855411);(199.0389659,4.720267579);(200.0467905,2.065085045);(212.0467905,1.125167001);(226.0260554,1.785632806);(227.03388,3.745747309);(228.0417046,4.65099535);(235.00595,0.8066256745);(249.9930395,0.8449121931);(251.0008641,0.7941756269);(264.0086887,4.214769485);(265.9879536,0.7842603473);(277.9879536,2.982500765);(278.9957782,1.764664889);(279.9672185,1.457098882);(280.0036028,4.62248505);(281.9828677,0.981606037);(289.9879536,1.015363395);(290.9957782,1.383903184);(307.9985169,4.756640163)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0);(309.00635,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(229.04954,45.41);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(290.99579,48.14);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9);(309.00635,44.9)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(64.96918,24.56);(67.01784,16.26);(67.01784,16.26);(121.02841,37.33);(121.02841,37.33);(143.04914,16.11);(155.04914,11.81);(171.04406,16.85);(171.04406,16.85);(171.04406,16.85);(171.04406,16.85);(173.02332,14.05);(173.02332,14.05);(173.02332,14.05);(173.02332,14.05);(173.02332,14.05);(173.02332,14.05);(185.05971,63.76);(185.05971,63.76);(185.05971,63.76);(187.03897,30.78);(187.03897,30.78);(187.03897,30.78);(187.03897,30.78);(187.03897,30.78);(187.03897,30.78);(187.03897,30.78);(188.98522,14.86);(188.98522,14.86);(188.98522,14.86);(188.98522,14.86);(197.02332,12.82);(197.02332,12.82);(197.02332,12.82);(197.02332,12.82);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(199.03897,44.08);(201.05462,100.0);(201.05462,100.0);(201.05462,100.0);(211.03897,11.54);(227.03389,65.47);(227.03389,65.47);(227.03389,65.47);(227.03389,65.47);(227.03389,65.47);(227.03389,65.47);(227.03389,65.47);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(229.04954,24.4);(263.00087,23.8);(263.00087,23.8);(266.99579,13.26);(266.99579,13.26);(266.99579,13.26);(278.99579,13.27);(278.99579,13.27);(278.99579,13.27);(278.99579,13.27);(278.99579,13.27);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(281.01144,15.03);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85);(290.99579,15.85)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(306.9918,100.0);(306.9918,100.0);(306.9918,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(306.9918,100.0);(306.9918,100.0);(306.9918,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(80.96519,58.84);(183.04515,68.45);(183.04515,68.45);(197.02442,100.0);(197.02442,100.0);(199.04007,94.44);(199.04007,94.44);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(227.03498,40.33);(278.99688,39.67);(278.99688,39.67);(278.99688,39.67)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Ellagic acid	American cranberry	Fruit, Berries	Publications	Show
Ellagic acid	Blackberry	Fruit, Berries	Publications	Show
Ellagic acid	Cagaita	Fruit, Tropical fruits	Publications	Show
Ellagic acid	Common walnut	Nuts	Publications	Show
Ellagic acid	Cranberry	Fruit, Berries		Show
Ellagic acid	European chestnut	Nuts	Publications	Show
Ellagic acid	Grapes	Fruit, Berries		Show
Ellagic acid	Grumixama juice	Beverages, Non-alcoholic	Publications	Show
Ellagic acid	Jabuticaba	Fruit, Berries	Publications	Show
Ellagic acid	Peach	Fruit, Drupes		Show
Ellagic acid	Pecan nut	Nuts	Publications	Show
Ellagic acid	Pomegranate	Fruit, Tropical fruits	Publications	Show
Ellagic acid	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show
Ellagic acid	Red raspberry	Fruit, Berries	Publications	Show
Ellagic acid	Strawberry	Fruit, Berries	Publications	Show
Ellagic acid	Whisky	Beverages, Alcoholic	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
	Ellagic acid		Urolithin A-3-sulfate	human	urine	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₃H₈O₇S	307.999073772	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Urolithin A-3-sulfate