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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
BlackberryFruit, Berries PublicationsShow

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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