ChemFOnt: Showing chemical card for Chrysoeriol 7-galactoside (CFc000336131)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:05 UTC

Chemfont ID

CFc000336131

Molecule Identification

Common Name

Chrysoeriol 7-galactoside

Definition

Chrysoeriol 7-galactoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Chrysoeriol 7-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysoeriol 7-galactoside can be found in barley, which makes chrysoeriol 7-galactoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28543-47-7

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3

InChI Key

GAMYVSCDDLXAQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Pyran
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
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

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.52 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0153207

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

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

13871877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Chrysoeriol 7-galactoside (CFc000336131)

MOL for CFc000336131 (Chrysoeriol 7-galactoside)

3D MOL for CFc000336131 (Chrysoeriol 7-galactoside)

3D SDF for CFc000336131 (Chrysoeriol 7-galactoside)

3D-SDF for CFc000336131 (Chrysoeriol 7-galactoside)

PDB for CFc000336131 (Chrysoeriol 7-galactoside)

3D PDB for CFc000336131 (Chrysoeriol 7-galactoside)

SMILES for CFc000336131 (Chrysoeriol 7-galactoside)

INCHI for CFc000336131 (Chrysoeriol 7-galactoside)

Structure for CFc000336131 (Chrysoeriol 7-galactoside)

3D Structure for CFc000336131 (Chrysoeriol 7-galactoside)