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

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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