Identification

PhytoHub ID
PHUB001353
Name
Daidzein 7-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
430.3616
Monoisotopic Mass
430.089996796
Chemical Formula
C21H18O10
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
MMIBOZXVZLENRZ-ZFORQUDYSA-N
InChI Identifier
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.50e-01 g/l
LogS (ALOGPS)
-2.66
LogP (ALOGPS)
1.02
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
162.98
Refractivity
101.71379999999998
Polarizability
41.21123964328593
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267697279915
pKa (strongest acidic)
2.8784079689673567
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-glucuronidehumanplasma, urineC21H18O10430.089996796 Publications
Back