metabolite

Showing entry for Daidzein 7-O-sulfate

Identification

PhytoHub ID
PHUB001355
Name
Daidzein 7-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.3
Monoisotopic Mass
334.014723836
Chemical Formula
C15H10O7S
IUPAC Name
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid
InChI Key
AUXMRGLXSPIQNV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.69e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
0.65
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
110.13
Refractivity
79.69379999999998
Polarizability
31.172465659559283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.339974332588979
pKa (strongest acidic)
-2.513448588084233
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Daidzein Daidzein 7-O-sulfatehumanplasma, urineC15H10O7S334.014723836 Publications
Back