metabolite

Showing entry for Equol

Identification

PhytoHub ID
PHUB001774
Name
Equol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
242.2699
Monoisotopic Mass
242.094294314
Chemical Formula
C15H14O3
IUPAC Name
(-)-equol
InChI Key
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
InChI Identifier
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
SMILES
OC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.45e-02 g/l
LogS (ALOGPS)
-3.74
LogP (ALOGPS)
2.91
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
49.69
Refractivity
68.96020000000001
Polarizability
25.814472608961456
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.855539683956429
pKa (strongest acidic)
9.632070985862319
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Precursor Taxonomy

PrecursorFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Precursor
DaidzinPolyphenolsFlavonoidsIsoflavonesShow 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 Equolhumanplasma, urineC15H14O3242.094294314
Daidzin Equolhumanplasma, urineC15H14O3242.094294314
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