ChemFOnt: Showing chemical card for Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside (CFc000281479)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:54 UTC

Chemfont ID

CFc000281479

Molecule Identification

Common Name

Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside

Definition

Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside can be found in fenugreek, which makes quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₂

Average Molecular Weight

788.661

Monoisotopic Molecular Weight

788.201122928

IUPAC Name

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

Traditional Name

CAS Registry Number

382143-42-2

SMILES

[H][C@@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19+,20+,21-,23-,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1

InChI Key

MSUZWPXKWROYDK-UVDSTHNXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Linear 1,7-diphenylheptane skeleton
Flavone
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
C-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301963)

Food

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.83 m³·mol⁻¹	ChemAxon
Polarizability	73.21 Å³	ChemAxon
Number of Rings	6	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

HMDB0301963

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001686

KNApSAcK ID

Not Available

Chemspider ID

59696224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside (CFc000281479)

MOL for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

3D MOL for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

3D SDF for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

3D-SDF for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

PDB for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

3D PDB for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

SMILES for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

INCHI for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

Structure for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)

3D Structure for CFc000281479 (Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside)