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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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