PhytoHub: Showing entry for Daidzein-7-glucuronide-4'-sulfate

Daidzein-7-glucuronide-4'-sulfate

Identification

PhytoHub ID

PHUB002131

Name

Daidzein-7-glucuronide-4'-sulfate

Systematic Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

510.42

Monoisotopic Mass

510.046811814

Chemical Formula

C₂₁H₁₈O₁₃S

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid

InChI Key

GFHHFNZYJNKWPT-ZFORQUDYSA-N

InChI Identifier

InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1

SMILES

[H][C@@]1(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(OS(O)(=O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.65e+00 g/l
LogS (ALOGPS): -2.29
LogP (ALOGPS): 0.63
Hydrogen Acceptors: 12
Hydrogen Donors: 5
Rotatable Bond Count: 6
Polar Surface Area: 206.34999999999997
Refractivity: 111.70560000000002
Polarizability: 46.85955319133448
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): -3.686826769727992
pKa (strongest acidic): -2.424108729952533
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Compounds): FDB093686

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 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);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09);(509.03954,10.09)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,3.4);(59.01385,3.4);(71.01385,2.42);(71.01385,2.42);(71.01385,2.42);(72.99312,1.63);(103.04007,1.86);(253.05063,1.74);(305.01253,3.22);(305.01253,3.22);(305.01253,3.22);(305.01253,3.22);(306.9918,2.87);(306.9918,2.87);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46);(509.03954,3.46)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,3.08);(44.9982,3.68);(56.9982,5.62);(59.01385,23.13);(59.01385,23.13);(68.9982,3.06);(71.01385,3.59);(71.01385,3.59);(71.01385,3.59);(89.02442,4.1);(89.02442,4.1);(96.9601,8.77);(130.9986,3.56);(133.01425,6.73);(195.04515,4.05);(211.04007,18.84);(212.98632,5.69);(217.03538,4.13);(223.04007,9.12);(237.05572,6.18);(253.05063,12.64);(290.99688,14.34);(290.99688,14.34);(290.99688,14.34);(304.97615,5.96);(305.01253,29.07);(305.01253,29.07);(305.01253,29.07);(305.01253,29.07);(306.9918,5.98);(306.9918,5.98);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(333.00745,100.0);(493.00824,6.6);(493.00824,6.6);(493.00824,6.6);(493.00824,6.6);(493.00824,6.6);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78);(509.03954,7.78)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(255.06519,17.88);(317.01144,38.43);(317.01144,38.43);(317.01144,38.43);(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);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(493.04352,8.33);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63);(511.05409,21.63)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(89.02332,6.51);(89.02332,6.51);(89.02332,6.51);(129.01824,5.72);(131.03389,11.59);(157.01315,7.39);(157.01315,7.39);(157.01315,7.39);(159.0288,8.22);(159.0288,8.22);(159.0288,8.22);(159.0288,8.22);(161.04445,4.25);(161.04445,4.25);(161.04445,4.25);(161.04445,4.25);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(177.03936,6.99);(195.04993,4.77);(195.04993,4.77);(195.04993,4.77);(195.04993,4.77);(195.04993,4.77);(255.06519,15.7);(317.01144,100.0);(317.01144,100.0);(317.01144,100.0);(319.02709,4.07);(319.02709,4.07);(319.02709,4.07);(333.00635,4.85);(333.00635,4.85);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(335.022,35.9);(377.03256,10.34);(385.09179,3.75);(413.08671,15.85);(413.08671,15.85);(413.08671,15.85);(413.08671,15.85);(413.08671,15.85);(413.08671,15.85);(423.03804,3.74);(423.03804,3.74);(425.05369,7.55);(425.05369,7.55);(429.08162,3.7);(429.08162,3.7);(429.08162,3.7);(429.08162,3.7);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(431.09727,8.59);(435.03804,3.41);(437.05369,7.48);(465.04861,3.44);(465.04861,3.44);(465.04861,3.44);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(493.04352,24.78);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83);(511.05409,10.83)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,41.06);(59.01276,39.97);(59.01276,39.97);(73.02841,25.21);(73.02841,25.21);(89.02332,35.32);(89.02332,35.32);(89.02332,35.32);(129.01824,67.79);(133.04954,34.63);(161.04445,51.37);(161.04445,51.37);(161.04445,51.37);(161.04445,51.37);(225.05462,25.28);(239.07027,51.62);(239.07027,51.62);(255.06519,64.37);(267.06519,38.7);(267.06519,38.7);(297.07575,41.19);(313.07066,42.99);(317.01144,61.65);(317.01144,61.65);(317.01144,61.65);(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);(341.06558,37.03);(341.06558,37.03);(361.00126,31.13);(363.01691,32.81);(365.06558,31.52);(379.04821,54.43);(389.08671,28.09);(407.04313,36.89);(409.05541,27.42);(409.05541,27.42);(409.05541,27.42);(409.05541,27.42);(409.05541,27.42);(413.08671,34.99);(413.08671,34.99);(413.08671,34.99);(413.08671,34.99);(413.08671,34.99);(413.08671,34.99);(433.02239,30.88);(433.02239,30.88);(433.02239,30.88);(435.03804,23.88);(437.05369,62.15);(439.06934,25.14);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(493.04352,27.33);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47);(511.05409,26.47)

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-7-glucuronide-4'-sulfate	human	plasma, urine	host metabolism	5h-8h	200-500 nmol/L	Not Available	C₂₁H₁₈O₁₃S	510.046811814		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Daidzein-7-glucuronide-4'-sulfate