ChemFOnt: Showing chemical card for 3,4-Dihydroxyphenylethanol-4-diglucoside (CFc000282315)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:33 UTC

Chemfont ID

CFc000282315

Molecule Identification

Common Name

3,4-Dihydroxyphenylethanol-4-diglucoside

Definition

3,4-dihydroxyphenylethanol-4-diglucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4-dihydroxyphenylethanol-4-diglucoside can be found in olive, which makes 3,4-dihydroxyphenylethanol-4-diglucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₁₃

Average Molecular Weight

478.4444

Monoisotopic Molecular Weight

478.168641046

IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

None

SMILES

OCCC1=CC(O)=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C20H30O13/c21-4-3-8-1-2-10(9(23)5-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

InChI Key

GSBZTKMXIZXGEF-XSVWGIRKSA-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
Disaccharide
O-glycosyl compound
Tyrosol derivative
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
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: HMDB0302799)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	21.6 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.15 m³·mol⁻¹	ChemAxon
Polarizability	45.73 Å³	ChemAxon
Number of Rings	3	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

HMDB0302799

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006301

KNApSAcK ID

Not Available

Chemspider ID

59696396

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 3,4-Dihydroxyphenylethanol-4-diglucoside (CFc000282315)

MOL for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

3D MOL for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

3D SDF for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

3D-SDF for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

PDB for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

3D PDB for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

SMILES for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

INCHI for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

Structure for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)

3D Structure for CFc000282315 (3,4-Dihydroxyphenylethanol-4-diglucoside)