Quercetin 3-O-(6''-malonyl-glucoside)
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
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
External Links
- PubChem
- 5282159
- ChEBI
- 32080
- MetaboLights
- MTBLC32080
- PeakForestCompound
- 000556
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
Food Sources
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