Identification

PhytoHub ID
PHUB000703
Name
Quercetin 3,4'-O-diglucoside
Systematic Name
Not Available
Synonyms
  • Quercetin 3,4'-di-O-beta-D-glucopyranoside
  • quercetin 3,4'-di-O-β-D-glucoside
  • Quercetin 3,4'-diglucoside
CAS Number
29125-80-2
Average Mass
626.52
Monoisotopic Mass
626.148299506
Chemical Formula
C27H30O17
IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
RPVIQWDFJPYNJM-GOZNNCQSNA-N
InChI Identifier
 	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES
C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O
Structure

Calculated Properties

Solubility (ALOGPS)
4.59e+00 g/l
LogS (ALOGPS)
-2.13
LogP (ALOGPS)
-0.80
Hydrogen Acceptors
17
Hydrogen Donors
11
Rotatable Bond Count
7
Polar Surface Area
285.75
Refractivity
141.41989999999996
Polarizability
59.14167687002092
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953952505517
pKa (strongest acidic)
6.374776309460325
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 Online Resources

Record IDSourceDescriptionView
PR100456MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100914MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100915MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra

Food Sources

NameGroup
OnionVegetables, Onion-family PublicationsShow
red onionVegetables, Onion-family PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 3,4'-O-diglucoside Isorhamnetin 3-O-glucuronidehumanplasmaNot AvailableNot AvailableNot AvailableNot AvailableC22H20O13492.090390704 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3-O-glucuronidehumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3'-O-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 3,4'-O-diglucoside Quercetin diglucuronidehumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC27H26O19 Publications
Quercetin 3,4'-O-diglucoside Quercetin glucuronide sulfatehumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC21H18O16S Publications
Quercetin 3,4'-O-diglucoside Quercetin 3'-O-sulfatehumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableNot AvailableC15H10O10S381.999467696 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back