Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
precursor
Showing entry for Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000705
- Name
- Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 712.566
- Monoisotopic Mass
- 712.14869343
- Chemical Formula
- C30H32O20
- IUPAC Name
- 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
- InChI Key
- ZLQYEKDHCDLAGO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)
- SMILES
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.86e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- -0.01
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 11
- Polar Surface Area
- 329.11999999999995
- Refractivity
- 156.91550000000007
- Polarizability
- 65.66153430439753
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6789465967304102
- pKa (strongest acidic)
- 3.485920672571437
- Number of Rings
- 5
- 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 Phytohub
Food Sources
No food source information available
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