PhytoHub: Showing entry for Daidzein 4'-O-sulfate

Daidzein 4'-O-sulfate

Identification

PhytoHub ID

PHUB002132

Name

Daidzein 4'-O-sulfate

Systematic Name

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

Synonyms

Not Available

CAS Number

Not Available

Average Mass

334.3

Monoisotopic Mass

334.014723836

Chemical Formula

C₁₅H₁₀O₇S

IUPAC Name

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

InChI Key

CQRHJEVIKOKQMO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

SMILES

OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.87e-01 g/l
LogS (ALOGPS): -3.25
LogP (ALOGPS): 0.63
Hydrogen Acceptors: 6
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 110.13
Refractivity: 79.6938
Polarizability: 31.100485993208025
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -5.336944574786274
pKa (strongest acidic): -2.4228834960275414
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
Daidzein	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	Positive	Not Available	View Spectrum	(80.96408832,1.468258138);(94.04131312,1.889802776);(117.0334885,0.697260929);(120.020578,2.388655831);(121.0284026,1.631757778);(122.0362272,2.344202869);(123.0440518,1.094761762);(136.0154921,0.8950758643);(137.0233167,0.6998487275);(171.9824762,0.8123345529);(185.9981254,0.9401367354);(197.059701,1.046070137);(197.9981254,1.516921194);(199.00595,1.211610362);(213.9930395,0.977034309);(215.0008641,0.68546053);(224.0467905,2.200534727);(225.0546151,4.380473905);(226.0580014,0.6973265296);(226.0624397,2.97212247);(238.0624397,1.164477253);(254.0573538,3.49174405);(292.0036028,0.7998582902);(304.0036028,3.057883266);(305.0114274,2.312846092);(305.9828677,0.9978471216);(306.019252,8.462222197);(307.0224589,1.424679035);(316.0036028,1.403516267);(317.0114274,2.100926803);(334.0141661,3.71466512)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(80.96408832,1.468258138);(94.04131312,1.889802776);(117.0334885,0.697260929);(120.020578,2.388655831);(121.0284026,1.631757778);(122.0362272,2.344202869);(123.0440518,1.094761762);(136.0154921,0.8950758643);(137.0233167,0.6998487275);(171.9824762,0.8123345529);(185.9981254,0.9401367354);(197.059701,1.046070137);(197.9981254,1.516921194);(199.00595,1.211610362);(213.9930395,0.977034309);(215.0008641,0.68546053);(224.0467905,2.200534727);(225.0546151,4.380473905);(226.0580014,0.6973265296);(226.0624397,2.97212247);(238.0624397,1.164477253);(254.0573538,3.49174405);(292.0036028,0.7998582902);(304.0036028,3.057883266);(305.0114274,2.312846092);(305.9828677,0.9978471216);(306.019252,8.462222197);(307.0224589,1.424679035);(316.0036028,1.403516267);(317.0114274,2.100926803);(334.0141661,3.71466512)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(80.96409131,0.9549453252);(172.9903061,7.34620357);(225.0546206,2.392078169);(255.0651853,1.016616262);(317.0114354,22.85894553);(335.0220001,59.08572685)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96409131,3.912233291);(172.9903061,7.734979763);(225.0546206,3.255172471);(227.0702706,2.989412089);(255.0651853,21.58004637);(317.0114354,29.39666111);(335.0220001,12.44791808)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(49.00727645,2.658594344);(51.02292652,2.464306632);(63.02292652,15.88260185);(67.01784114,1.230589894);(75.02292652,2.709947406);(77.03857658,2.53213387);(87.02292652,2.246836886);(89.03857658,1.399290699);(101.0021911,1.130743377);(101.0385766,1.164992232);(105.0334912,0.9384623375);(121.0284058,4.086769539);(137.0233204,3.375121371);(149.0233204,1.026963955);(172.9903061,2.66593577);(181.0284058,0.8542850335);(183.0440559,2.232193502);(185.0233204,0.8654825707);(195.0440559,4.474277756);(197.0597059,3.315315065);(207.0440559,8.043641108);(209.0597059,1.230197487);(223.0389705,4.057505896);(225.0546206,3.33209994);(239.0702706,1.129699896);(289.0165208,1.827109998);(317.0114354,3.052525218);(318.9907,0.7830076447)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(161.0244176,2.83707833);(223.0400677,0.2766406508);(237.0557177,1.581565681);(253.0506323,6.311555486);(305.0125326,0.5020123421);(333.0074472,87.40278952)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(161.0244176,12.66308343);(223.0400677,1.648732768);(225.0557177,2.897318311);(237.0557177,2.598034287);(253.0506323,52.86514901);(333.0074472,21.77649434)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(93.03458836,3.654455743);(117.0345884,7.064517174);(133.029503,3.867052913);(161.0244176,3.642142243);(211.0400677,5.461763813);(225.0557177,31.45514833);(253.0506323,25.22946347)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(255.06519,21.3);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0);(335.022,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(255.06519,52.4);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53);(335.022,42.53)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(89.03858,22.46);(95.04914,22.26);(121.02841,24.68);(121.02841,24.68);(137.02332,19.82);(137.02332,19.82);(137.02332,19.82);(195.04406,14.19);(195.04406,14.19);(195.04406,14.19);(195.04406,14.19);(197.05971,21.62);(197.05971,21.62);(197.05971,21.62);(197.05971,21.62);(197.05971,21.62);(199.03897,10.09);(207.04406,18.1);(207.04406,18.1);(211.03897,35.3);(211.03897,35.3);(211.03897,35.3);(213.05462,95.48);(213.05462,95.48);(213.05462,95.48);(223.03897,31.88);(223.03897,31.88);(223.03897,31.88);(223.03897,31.88);(223.03897,31.88);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(225.05462,100.0);(227.07027,87.53);(227.07027,87.53);(227.07027,87.53);(227.07027,87.53);(253.04954,25.96);(253.04954,25.96);(253.04954,25.96);(253.04954,25.96);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(255.06519,28.89);(289.01652,14.7);(289.01652,14.7);(289.01652,14.7);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61);(317.01144,13.61)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(93.03459,12.1);(93.03459,12.1);(93.03459,12.1);(93.03459,12.1);(93.03459,12.1);(96.9601,12.0);(169.0295,12.76);(171.04515,6.1);(183.04515,9.45);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(187.04007,6.17);(195.04515,10.71);(195.04515,10.71);(195.04515,10.71);(196.9914,8.7);(211.04007,38.64);(211.04007,38.64);(211.04007,38.64);(212.98632,15.23);(212.98632,15.23);(212.98632,15.23);(225.05572,18.33);(225.05572,18.33);(225.05572,18.33);(225.05572,18.33);(253.05063,6.75);(253.05063,6.75);(253.05063,6.75);(253.05063,6.75);(253.05063,6.75);(253.05063,6.75);(262.96558,5.83);(290.99688,42.6);(290.99688,42.6);(290.99688,42.6);(290.99688,42.6);(290.99688,42.6);(305.01253,26.77);(305.01253,26.77);(305.01253,26.77);(305.01253,26.77);(305.01253,26.77);(306.9918,7.69);(306.9918,7.69);(306.9918,7.69);(306.9918,7.69);(306.9918,7.69);(306.9918,7.69);(330.9918,6.72);(330.9918,6.72);(330.9918,6.72);(330.9918,6.72)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Daidzein	Red clover	Pulses and beans	Publications	Show
Daidzein	Soy bean	Soy and soy products		Show
Daidzein	Soy milk	Soy and soy products		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
	Daidzein		Daidzein 4'-O-sulfate	human	plasma, urine	host metabolism	3h-5h	20-50 nmol/L	Not Available	C₁₅H₁₀O₇S	334.014723836		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Daidzein 4'-O-sulfate