PhytoHub: Showing entry for Genistein 7-O-sulfate

Genistein 7-O-sulfate

Identification

PhytoHub ID

PHUB002128

Name

Genistein 7-O-sulfate

Systematic Name

[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

350.3

Monoisotopic Mass

350.009638456

Chemical Formula

C₁₅H₁₀O₈S

IUPAC Name

[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

InChI Key

DKEIWIJUHWVGRC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21)

SMILES

OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.35e-01 g/l
LogS (ALOGPS): -3.17
LogP (ALOGPS): 0.86
Hydrogen Acceptors: 7
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 130.36
Refractivity: 81.67469999999999
Polarizability: 32.0328097714183
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -5.3496237239795175
pKa (strongest acidic): -2.6099024743448487
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Genistin	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical
Genistein	Polyphenols	Flavonoids	Isoflavones	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	(80.96408832,1.501187581);(94.04131312,0.9654606838);(105.0334885,1.11531948);(117.0334885,0.9019477856);(118.0413131,1.630903269);(119.0491377,1.536764634);(187.9773903,1.707427763);(200.0467905,0.8791549364);(203.9723044,1.702869712);(204.980129,0.993669831);(213.9566552,1.021838164);(215.9723044,0.8691446091);(226.0260554,1.22034297);(228.0417046,1.019125538);(241.0495292,0.8411223399);(242.0573538,2.384055628);(254.0573538,1.728562527);(270.0522679,5.202315052);(271.0556584,0.8910706911);(305.9828677,1.408038098);(307.9985169,1.321496942);(309.0063415,0.8382355516);(319.9985169,2.539842197);(321.0063415,3.797658227);(322.0141661,5.931218831);(323.0173752,1.000789132);(331.9985169,2.054313343);(333.0063415,3.283838744);(334.9856064,0.8678134085);(350.0090802,4.834754751);(351.0123005,0.8717124613)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(320.97106,7.43);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0);(349.00236,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(105.03459,5.12);(117.03459,11.29);(117.03459,11.29);(117.03459,11.29);(133.0295,6.93);(159.00877,6.15);(159.04515,5.06);(173.02442,4.9);(173.02442,4.9);(197.02442,4.55);(197.02442,4.55);(199.04007,4.45);(199.04007,4.45);(201.01933,8.1);(201.01933,8.1);(201.01933,8.1);(201.05572,3.56);(201.05572,3.56);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(239.03498,5.76);(253.01425,8.93);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(269.04555,7.69);(294.9918,3.58);(294.9918,3.58)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0);(351.01691,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28);(333.00635,16.28)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(80.96409,12.49);(105.03349,40.77);(105.03349,40.77);(107.04914,24.17);(107.04914,24.17);(117.03349,10.26);(119.04914,61.35);(119.04914,61.35);(119.04914,61.35);(133.02841,9.4);(135.04406,13.31);(137.02332,12.19);(137.02332,12.19);(153.01824,33.64);(185.05971,20.04);(185.05971,20.04);(185.05971,20.04);(188.98522,21.75);(191.03389,9.99);(201.05462,67.92);(201.05462,67.92);(201.05462,67.92);(201.05462,67.92);(201.05462,67.92);(201.05462,67.92);(203.07027,20.6);(203.07027,20.6);(203.07027,20.6);(203.07027,20.6);(203.07027,20.6);(203.07027,20.6);(213.05462,17.63);(213.05462,17.63);(213.05462,17.63);(225.05462,10.84);(225.05462,10.84);(225.05462,10.84);(227.03389,17.95);(227.03389,17.95);(227.03389,17.95);(227.03389,17.95);(227.03389,17.95);(227.03389,17.95);(227.03389,17.95);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(229.04954,76.52);(232.97505,27.18);(232.97505,27.18);(232.97505,27.18);(241.04954,54.5);(241.04954,54.5);(241.04954,54.5);(243.06519,42.32);(243.06519,42.32);(243.06519,42.32);(243.06519,42.32);(243.06519,42.32);(269.04445,14.93);(269.04445,14.93);(269.04445,14.93);(269.04445,14.93);(270.9907,10.29);(270.9907,10.29);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(271.0601,29.83);(305.01144,27.23);(305.01144,27.23);(305.01144,27.23);(306.9907,25.17);(306.9907,25.17);(309.00635,29.64);(309.00635,29.64);(309.00635,29.64);(309.00635,29.64);(321.00635,51.86);(321.00635,51.86);(321.00635,51.86);(321.00635,51.86);(321.00635,51.86);(321.00635,51.86);(323.022,10.53);(323.022,10.53);(323.022,10.53);(323.022,10.53);(323.022,10.53);(323.022,10.53);(323.022,10.53);(323.022,10.53);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0);(333.00635,100.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Genistein	Chickpea	Pulses and beans		Show
	Genistein	Red clover	Pulses and beans	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
	Genistin		Genistein 7-O-sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₀O₈S	350.009638456		Publications
	Genistein		Genistein 7-O-sulfate	human	plasma	host metabolism	3h-5h	50-200 nmol/L	Not Available	C₁₅H₁₀O₈S	350.009638456		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Genistein 7-O-sulfate