Identification

PhytoHub ID
PHUB000217
Name
6''-O-Malonyldaidzin
Synonyms
  • 6''-O-Malonyl-7,4'-dihydroxyisoflavone 7-O-glucoside
  • 6''-O-Malonyldaidzein 7-O-glucoside
  • Malonyldaidzin
CAS Number
Not Available
Average Mass
502.428
Monoisotopic Mass
502.111126148
Chemical Formula
C24H22O12
IUPAC Name
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
InChI Key
MTXMHWSVSZKYBT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)
SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.62e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
0.80
Hydrogen Acceptors
11
Hydrogen Donors
5
Rotatable Bond Count
8
Polar Surface Area
189.27999999999994
Refractivity
117.34199999999997
Polarizability
47.97288809406357
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649103025377329
pKa (strongest acidic)
3.37960620279767
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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