metabolite

Showing entry for 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

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 PhytochemicalFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-f312cfd2b371fa0ba3c22021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-96ab28a644a7a94d18352021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-3049000000-cf3370b0c19b334d987e2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019010000-de7095da124e0b45683a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0209400000-d1687af7bd465c0eb75c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-3349500000-848b689659a55c529cbb2021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DaidzeinRed cloverPulses and beans PublicationsShow
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein Daidzein-7-glucuronide-4'-sulfatehumanplasma, urinehost metabolism5h-8h200-500 nmol/LNot AvailableC21H18O13S510.046811814 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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