precursor

Showing entry for Quercetin 3-O-xylosyl-glucuronide

Identification

PhytoHub ID
PHUB000717
Name
Quercetin 3-O-xylosyl-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
610.477
Monoisotopic Mass
610.116999377
Chemical Formula
C26H26O17
IUPAC Name
(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
InChI Key
DKHSNOLJPXJJMD-GQDNDFQBSA-N
InChI Identifier
InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.45e+00 g/l
LogS (ALOGPS)
-2.05
LogP (ALOGPS)
0.33
Hydrogen Acceptors
16
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
282.59
Refractivity
135.61159999999998
Polarizability
55.90038437411624
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686835180709395
pKa (strongest acidic)
6.372403602829371
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

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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