metabolite

Showing entry for 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

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, Positivesplash10-000i-0009000000-5ffa6394b83e7fc049ce2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0159000000-95007fdb79ebe3f8ce3a2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08mi-9751000000-a3b28ef2e4290e8dc7552018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-d32332f5a93032ed8aab2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0193000000-5348e319fb892229a2572018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-0290000000-484e086443f1c167cf0d2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-bb915cec233ee46148db2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0039000000-83107e2d20dd936bb03b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0190000000-3c0b91b4fddc2ce97a132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-dbed4d0bf605af93bcec2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-dbed4d0bf605af93bcec2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pc-1972000000-270879079c9893564f332021-09-22View 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 4'-O-sulfatehumanplasma, urinehost metabolism3h-5h20-50 nmol/LNot AvailableC15H10O7S334.014723836 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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