metabolite

Showing entry for Genistein 4'-O-sulfate

Identification

PhytoHub ID
PHUB002129
Name
Genistein 4'-O-sulfate
Systematic Name
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
350.3
Monoisotopic Mass
350.009638456
Chemical Formula
C15H10O8S
IUPAC Name
[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
InChI Key
KIWWRRLFZKBEAL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)
SMILES
OC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.37e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
0.79
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
130.35999999999999
Refractivity
81.67469999999999
Polarizability
31.922875445946957
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.346569681969931
pKa (strongest acidic)
-2.495074982679752
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
GenistinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
GenisteinPolyphenolsFlavonoidsIsoflavonesShow 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, Positivesplash10-0udi-0009000000-6f6cf3093e35f92e720d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-0149000000-1f66d44af0a1ae8d73c62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9571000000-c2cdad4372a77922f8c72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-94fd84f55e67090e7dc12019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0193000000-81df96549da2cfac64292019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0490000000-a34c0ea51c2ef9e6e27f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-68f7ba1a704ebe28ea942021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-68f7ba1a704ebe28ea942021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0198000000-de431b4fd9fb41b1c5d52021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-8c772aecbfa4eb9f31862021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-0039000000-9eaacc002d8507cb47192021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-0390000000-4fe41f356c6e8b53b0b82021-09-24View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GenisteinChickpeaPulses and beansShow
GenisteinRed cloverPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistin Genistein 4'-O-sulfatehumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC15H10O8S350.009638456 Publications
Genistein Genistein 4'-O-sulfatehumanplasmahost metabolism3h-5h<20 nmol/LNot AvailableC15H10O8S350.009638456 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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