Identification

PhytoHub ID
PHUB000219
Name
6''-O-Malonylglycitin
Synonyms
  • 6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside
  • 6''-O-Malonylglycitein 7-O-glucoside
  • Malonylglycitin
CAS Number
Not Available
Average Mass
532.454
Monoisotopic Mass
532.121690833
Chemical Formula
C25H24O13
IUPAC Name
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
InChI Key
OWMHCYFEIJPHFB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)
SMILES
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.14e-01 g/l
LogS (ALOGPS)
-3.23
LogP (ALOGPS)
0.84
Hydrogen Acceptors
12
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
198.51
Refractivity
123.80520000000001
Polarizability
51.052051770382846
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649103045628454
pKa (strongest acidic)
3.3502286628137243
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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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