Quercetin 3-O-(6"-malonyl-glucoside)
precursor
Showing entry for Quercetin 3-O-(6"-malonyl-glucoside)
Identification
- PhytoHub ID
- PHUB001689
- 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-[(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-UHFFFAOYSA-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)
- SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O
- Structure
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
- 249.96999999999994
- Refractivity
- 124.77109999999996
- Polarizability
- 50.082161875708245
- 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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Lettuce | Vegetables, Leaf vegetables | Publications | Show |
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