Identification

PhytoHub ID
PHUB000231
Name
Puerarin
Synonyms
  • Daidzein 8-C-glucoside
CAS Number
Not Available
Average Mass
416.382
Monoisotopic Mass
416.110732224
Chemical Formula
C21H20O9
IUPAC Name
puerarin
InChI Key
HKEAFJYKMMKDOR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.08e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.48
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
156.91
Refractivity
102.82030000000002
Polarizability
41.04829470712986
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.979192629201714
pKa (strongest acidic)
6.029875705606582
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

Record IDSourceDescriptionView
PR040163MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040164MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040165MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040166MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR100251MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100673MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS043001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS043002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS043003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS043004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS043005ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS043007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS043008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS043009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS043010ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS043011ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS043012ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000030MassBankLC-ESI-ITTOF Spectrum - -, [M-H]-View Spectra
TY000039MassBankLC-ESI-ITTOF Spectrum - -, [M+H]+View Spectra
TY000117MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

Back