ChemFOnt: Showing chemical card for Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside (CFc000334845)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:00 UTC

Chemfont ID

CFc000334845

Molecule Identification

Common Name

Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside

Definition

Quercetin 3-o-alpha-d-rhamnosyl-o-beta-l-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-alpha-d-rhamnosyl-o-beta-l-galactoside can be found in corn, which makes quercetin 3-o-alpha-d-rhamnosyl-o-beta-l-galactoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quercetin 3-O-a-D-rhamnosyl-O-b-L-galactoside	Generator
Quercetin 3-O-α-D-rhamnosyl-O-β-L-galactoside	Generator

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1

InChI Key

IKGXIBQEEMLURG-YBHOGIGTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.54 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	57.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0301691

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000168

KNApSAcK ID

Not Available

Chemspider ID

59696439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154831470

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside (CFc000334845)

MOL for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

3D MOL for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

3D SDF for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

3D-SDF for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

PDB for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

3D PDB for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

SMILES for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

INCHI for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

Structure for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)

3D Structure for CFc000334845 (Quercetin 3-O-alpha-D-rhamnosyl-O-beta-L-galactoside)