Identification

PhytoHub ID
PHUB000705
Name
Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
712.566
Monoisotopic Mass
712.14869343
Chemical Formula
C30H32O20
IUPAC Name
3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
InChI Key
ZLQYEKDHCDLAGO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)
SMILES
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.86e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
-0.01
Hydrogen Acceptors
19
Hydrogen Donors
11
Rotatable Bond Count
11
Polar Surface Area
329.11999999999995
Refractivity
156.91550000000007
Polarizability
65.66153430439753
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6789465967304102
pKa (strongest acidic)
3.485920672571437
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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