precursor

Showing entry for 6''-O-Malonylgenistin

Identification

PhytoHub ID
PHUB000218
Name
6''-O-Malonylgenistin
Synonyms
  • 6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside
  • 6''-O-Malonylgenistein 7-O-glucoside
  • Malonylgenistin
CAS Number
Not Available
Average Mass
518.427
Monoisotopic Mass
518.106040768
Chemical Formula
C24H22O13
IUPAC Name
3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
InChI Key
FRAUJUKWSKMNJY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)
SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
5.97e-01 g/l
LogS (ALOGPS)
-2.94
LogP (ALOGPS)
1.34
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
8
Polar Surface Area
209.50999999999996
Refractivity
119.32289999999999
Polarizability
49.185156165938935
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649103025442529
pKa (strongest acidic)
3.3721433679854553
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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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