Identification

PhytoHub ID
PHUB000223
Name
Daidzin
Synonyms
  • 7,4'-Dihydroxyisoflavone 7-O-glucoside
  • Daidzein 7-O-glucoside
CAS Number
Not Available
Average Mass
416.382
Monoisotopic Mass
416.110732224
Chemical Formula
C21H20O9
IUPAC Name
daidzin
InChI Key
KYQZWONCHDNPDP-QNDFHXLGSA-N
InChI Identifier
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
6.61e-01 g/l
LogS (ALOGPS)
-2.80
LogP (ALOGPS)
0.71
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
145.91
Refractivity
101.8464
Polarizability
41.25298080873285
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343722586
pKa (strongest acidic)
8.962957785279055
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

Record IDSourceDescriptionView
PR040202MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040203MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+HCOO-]-View Spectra
PR040204MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040205MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040206MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H-C6H10O5]-View Spectra
PR040207MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040208MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR040209MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR100257MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100680MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS043801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS043802ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS043803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS043804ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS043805ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS043806ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS043807ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS043808ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS043809ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS043810ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS043811ReSpectN/A Spectrum - 50, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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