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
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
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