precursor

Showing entry for Quercetin 3-O-acetyl-rhamnoside

Identification

PhytoHub ID
PHUB000707
Name
Quercetin 3-O-acetyl-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
490.417
Monoisotopic Mass
490.111126148
Chemical Formula
C23H22O12
IUPAC Name
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate
InChI Key
QYSPPPJDISHVRH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3
SMILES
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(OC(C)=O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.15e+00 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
2.39
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.43999999999997
Refractivity
116.8833
Polarizability
46.28985700361463
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.612922572809443
pKa (strongest acidic)
6.372403248635596
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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