ChemFOnt: Showing chemical card for Hydroxytyrosol 3-O-beta-D-glucuronide (CFc000338098)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:20 UTC

Chemfont ID

CFc000338098

Molecule Identification

Common Name

Hydroxytyrosol 3-O-beta-D-glucuronide

Definition

Hydroxytyrosol 3-o-beta-d-glucuronide is soluble (in water) and a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hydroxytyrosol 3-O-b-D-glucuronide	Generator
Hydroxytyrosol 3-O-β-D-glucuronide	Generator

Chemical Formula

C₁₄H₁₈O₉

Average Molecular Weight

330.289

Monoisotopic Molecular Weight

330.09508216

IUPAC Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

Traditional Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/m0/s1

InChI Key

CPHMFZSEPDNJAZ-JCCXBDGPSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Tyrosol derivative
Tyrosol
Phenoxy compound
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Pyran
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.6 m³·mol⁻¹	ChemAxon
Polarizability	30.72 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031323

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hydroxytyrosol 3-O-beta-D-glucuronide (CFc000338098)

MOL for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

3D MOL for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

3D SDF for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

3D-SDF for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

PDB for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

3D PDB for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

SMILES for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

INCHI for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

Structure for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)

3D Structure for CFc000338098 (Hydroxytyrosol 3-O-beta-D-glucuronide)