precursor

Showing entry for Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside

Identification

PhytoHub ID
PHUB000706
Name
Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
652.558
Monoisotopic Mass
652.16394957
Chemical Formula
C29H32O17
IUPAC Name
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate
InChI Key
QBFLREGYLMFMCL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3
SMILES
CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.84e+00 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.42
Hydrogen Acceptors
16
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
271.59
Refractivity
149.0277
Polarizability
62.590200316513986
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649102864442661
pKa (strongest acidic)
7.083800052069922
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

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