precursor

Showing entry for Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside

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
Similar Structures

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 Phytohub

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

Back