ChemFOnt: Showing chemical card for Hydroxytyrosol 4'-O-glucoside (CFc000283305)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:27 UTC

Chemfont ID

CFc000283305

Molecule Identification

Common Name

Hydroxytyrosol 4'-O-glucoside

Definition

Hydroxytyrosol 4'-o-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Hydroxytyrosol 4'-o-glucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hydroxytyrosol 4'-o-glucoside can be found in olive, which makes hydroxytyrosol 4'-o-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₈

Average Molecular Weight

316.3038

Monoisotopic Molecular Weight

316.115817616

IUPAC Name

2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

54695-80-6

SMILES

OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2

InChI Key

JVOQYXVFJHETKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Tyrosol derivative
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303789)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.5 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.74 m³·mol⁻¹	ChemAxon
Polarizability	30.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021686

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

14158111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hydroxytyrosol 4'-O-glucoside (CFc000283305)

MOL for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

3D MOL for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

3D SDF for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

3D-SDF for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

PDB for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

3D PDB for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

SMILES for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

INCHI for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

Structure for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)

3D Structure for CFc000283305 (Hydroxytyrosol 4'-O-glucoside)