Identification

PhytoHub ID
PHUB000661
Name
Isoquercitrin
Systematic Name
Not Available
Synonyms
  • Quercetin 3-O-glucoside
CAS Number
Not Available
Average Mass
464.3763
Monoisotopic Mass
464.095476104
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[[email protected]]1O[[email protected]@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O
Structure

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

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

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
LettuceVegetables, Leaf vegetables PublicationsShow
OnionVegetables, Onion-family PublicationsShow

Metabolism

No metabolism information available

Back