ChemFOnt: Showing chemical card for Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) (CFc000281839)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:37 UTC

Chemfont ID

CFc000281839

Molecule Identification

Common Name

Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)

Definition

Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) can be found in horseradish, which makes quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quercetin 3-O-(2-O-b-D-xylopyranosyl-b-D-galactopyranoside)	Generator
Quercetin 3-O-(2-O-β-D-xylopyranosyl-β-D-galactopyranoside)	Generator

Chemical Formula

C₂₆H₂₈O₁₆

Average Molecular Weight

596.4909

Monoisotopic Molecular Weight

596.137734848

IUPAC Name

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

Traditional Name

3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](O)[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]1O

InChI Identifier

InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1

InChI Key

XDJPEOYAFXFERZ-MJCMEXCLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Biphenyl
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302323)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-1.3	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	7	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	55.14 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

HMDB0302323

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004134

KNApSAcK ID

Not Available

Chemspider ID

59696314

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-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) (CFc000281839)

MOL for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D MOL for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D SDF for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D-SDF for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

PDB for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D PDB for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

SMILES for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

INCHI for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

Structure for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))

3D Structure for CFc000281839 (Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside))