ChemFOnt: Showing chemical card for Quercetin 3-O-(6''-acetyl-glucoside) (CFc000010516)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:59 UTC

Chemfont ID

CFc000010516

Molecule Identification

Common Name

Quercetin 3-O-(6''-acetyl-glucoside)

Definition

Quercetin 3-O-(6''-acetyl-glucoside) is a polyphenol compound found in foods of plant origin (PMID: 20428313 )

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	HMDB

Chemical Formula

C₂₃H₂₂O₁₃

Average Molecular Weight

506.413

Monoisotopic Molecular Weight

506.10604079

IUPAC Name

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

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

None

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1

InChI Key

IGLUNMMNDNWZOA-LNNZMUSMSA-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
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029271)
Cytoplasm (HMDB: HMDB0029271)

Source

Endogenous

Endogenous (HMDB: HMDB0029271)

Plant

Plant (HMDB: HMDB0029271)

Exogenous

Food

Food (HMDB: HMDB0029271)

Exogenous (HMDB: HMDB0029271)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.43 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	4	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

HMDB0029271

DrugBank ID

Not Available

Phenol Explorer Compound ID

373

FooDB ID

FDB000205

KNApSAcK ID

Not Available

Chemspider ID

8181964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10006384

PDB ID

Not Available

ChEBI ID

520709

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3-O-(6''-acetyl-glucoside) (CFc000010516)

MOL for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

3D MOL for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

3D SDF for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

3D-SDF for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

PDB for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

3D PDB for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

SMILES for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

INCHI for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

Structure for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))

3D Structure for CFc000010516 (Quercetin 3-O-(6''-acetyl-glucoside))