precursor

Showing entry for Quercetin 7,4'-O-diglucoside

Identification

PhytoHub ID
PHUB000719
Name
Quercetin 7,4'-O-diglucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
626.52
Monoisotopic Mass
626.148299506
Chemical Formula
C27H30O17
IUPAC Name
3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
QZXHFNCQMMUANB-UINLEYECSA-N
InChI Identifier
InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.23e+00 g/l
LogS (ALOGPS)
-2.29
LogP (ALOGPS)
-0.81
Hydrogen Acceptors
17
Hydrogen Donors
11
Rotatable Bond Count
7
Polar Surface Area
285.75
Refractivity
141.15099999999995
Polarizability
59.638984717514745
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953658733808
pKa (strongest acidic)
7.089659355113299
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
OnionVegetables, Onion-family 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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