precursor

Showing entry for Quercetin 3-O-(6''-malonyl-glucoside)

Identification

PhytoHub ID
PHUB000704
Name
Quercetin 3-O-(6''-malonyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.425
Monoisotopic Mass
550.095870008
Chemical Formula
C24H22O15
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
NBQPHANHNTWDML-UJKBSQBPSA-N
InChI Identifier
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.16e+00 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
1.14
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
8
Polar Surface Area
249.96999999999997
Refractivity
124.7711
Polarizability
50.60223280695374
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.649103074934182
pKa (strongest acidic)
3.4854665081416645
Number of Rings
4
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
PR100979MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101032MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
LettuceVegetables, Leaf vegetables 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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