Identification

PhytoHub ID
PHUB000720
Name
Quercitrin
Synonyms
  • Quercetin 3-O-rhamnoside
  • Quercetrin
  • Quercitin
CAS Number
Not Available
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
InChI Key
OXGUCUVFOIWWQJ-VTYNJFMCSA-N
InChI Identifier
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m1/s1
SMILES
C[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.79e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
1.31
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
186.36999999999998
Refractivity
107.7318
Polarizability
42.60732233777003
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.612200408172593
pKa (strongest acidic)
6.372405738137058
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
FIO00578MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00579MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00580MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00581MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00582MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00583MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00584MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00585MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00586MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00587MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
PM000415ReSpectN/A Spectrum - -30, [M-H]-View Spectra
PM011208ReSpectN/A Spectrum - 35%, [M-H]-View Spectra
PR040194MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040195MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040196MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040197MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040198MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040199MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040200MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR040201MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H-C6H10O4]+View Spectra
PR100256MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100679MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100980MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100990MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101033MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101047MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS043501ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS043502ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS043503ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS043507ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS043508ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS043509ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS043510ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS043511ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS093501ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS093502ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS093503ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS093504ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS093505ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS093507ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS093508ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS093509ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS093510ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS093511ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS116801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS116802ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS116803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS116804ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS116805ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS116807ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS116808ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS116809ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS116810ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS116811ReSpectN/A Spectrum - 50, [M-H]-View Spectra

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive, blackFruit, Drupes PublicationsShow

Metabolism

No metabolism information available

Back