PhytoHub: Showing entry for Daidzein-4',7-diglucuronide

Daidzein-4',7-diglucuronide

Identification

PhytoHub ID

PHUB002130

Name

Daidzein-4',7-diglucuronide

Systematic Name

(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

606.489

Monoisotopic Mass

606.122084757

Chemical Formula

C₂₇H₂₆O₁₆

IUPAC Name

Not Available

InChI Key

NSJKNMPSMHSBQD-MWBUVXCNSA-N

InChI Identifier

InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.07e+00 g/l
LogS (ALOGPS): -2.75
LogP (ALOGPS): 0.21
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: 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	Technology	Ion Mode	Collision Energy	View
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4)=COC3=C2)O[C@H](C(=O)O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C3=COC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)=CC=C4C3=O)C=C2)O[C@H](C(=O)O)[C@H]1O)	Positive	Not Available	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	40V	View Spectrum

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',7-diglucuronide	human	plasma, urine	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₂₇H₂₆O₁₆	606.122084757		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Daidzein-4',7-diglucuronide

Identification

Structure for Daidzein-4',7-diglucuronide

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism