precursor

Showing entry for Isoquercitrin

Identification

PhytoHub ID
PHUB000661
Name
Isoquercitrin
Systematic Name
Not Available
Synonyms
  • 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucofuranoside
  • 3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside
  • isoquercetin
  • Quercetin 3-glucoside
  • Quercetin 3-O-glucoside
  • quercetin 3-O-β-D-glucopyranoside
CAS Number
482-35-9
Average Mass
464.379
Monoisotopic Mass
464.095476084
Chemical Formula
C21H20O12
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
OVSQVDMCBVZWGM-QSOFNFLRSA-N
InChI Identifier
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.95e+00 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
0.47
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.6
Refractivity
109.2755
Polarizability
43.233670548483765
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.372405531686565
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Online Resources

Record IDSourceDescriptionView
FIO00150MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00151MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00152MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00153MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00154MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00155MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00156MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00157MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00158MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00159MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00160MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00161MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00162MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00163MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00164MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00165MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00166MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00167MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00168MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00169MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00195MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00196MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00197MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00198MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00199MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00200MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00201MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00202MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00203MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00204MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
PR040142MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040143MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040144MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040145MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040146MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040147MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040148MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M+Na]+View Spectra
PR040173MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040174MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040175MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040176MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040177MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040178MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040179MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR040180MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M+Na]+View Spectra
PR040181MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040182MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040183MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040184MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040185MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040186MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040187MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H-C6H10O5]+View Spectra
PR040188MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR100248MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100253MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100254MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100670MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100676MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100677MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100948MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100973MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101012MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101027MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
TY000151MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000168MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000169MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000218MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000219MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
CocoaCocoa and cocoa products PublicationsShow
Cocoa beanCocoa and cocoa products PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
MangoFruit, Tropical fruits PublicationsShow
OnionVegetables, Onion-family PublicationsShow
PeachFruit, Drupes PublicationsShow
Rooibos teaBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Isoquercitrin IsoquercitrinratplasmaunchangedNot AvailableNot AvailableNot AvailableC21H20O12464.095476084 Publications
Isoquercitrin Quercetinhumanplasma, urinehost-gut microbiota co-metabolite<1h2-5µmol/L1-5%C15H10O7302.042652662 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back