ChemFOnt: Showing chemical card for Quercetin 3-sophoroside (CFc000336201)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:12 UTC

Chemfont ID

CFc000336201

Molecule Identification

Common Name

Quercetin 3-sophoroside

Definition

Quercetin 3-glucosyl-(1->2)-galactoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-glucosyl-(1->2)-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-glucosyl-(1->2)-galactoside can be found in common hazelnut and nuts, which makes quercetin 3-glucosyl-(1->2)-galactoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
QUOSP	HMDB

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

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

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

18609-17-1

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0037537)

Food

Pulse

Bean

Common bean (FooDB: FOOD00134)
Mung bean (FooDB: FOOD00200)

Pea

Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Loquat (FooDB: FOOD00076)

Berry

Red raspberry (FooDB: FOOD00162)

Herb and spice

Oilseed crop

Cottonseed (FooDB: FOOD00341)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0037537)
Antioxidant (HMDB: HMDB0037537)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.32 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.69 m³·mol⁻¹	ChemAxon
Polarizability	58.61 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

HMDB0037537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016619

KNApSAcK ID

C00005397

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14185727

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-sophoroside (CFc000336201)

MOL for CFc000336201 (Quercetin 3-sophoroside)

3D MOL for CFc000336201 (Quercetin 3-sophoroside)

3D SDF for CFc000336201 (Quercetin 3-sophoroside)

3D-SDF for CFc000336201 (Quercetin 3-sophoroside)

PDB for CFc000336201 (Quercetin 3-sophoroside)

3D PDB for CFc000336201 (Quercetin 3-sophoroside)

SMILES for CFc000336201 (Quercetin 3-sophoroside)

INCHI for CFc000336201 (Quercetin 3-sophoroside)

Structure for CFc000336201 (Quercetin 3-sophoroside)

3D Structure for CFc000336201 (Quercetin 3-sophoroside)