ChemFOnt: Showing chemical card for Ethyl beta-D-fructofuranoside (CFc000282551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:00 UTC

Chemfont ID

CFc000282551

Molecule Identification

Common Name

Ethyl beta-D-fructofuranoside

Definition

Ethyl beta-d-fructofuranoside is a member of the class of compounds known as C-glycosyl compounds. C-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Ethyl beta-d-fructofuranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Ethyl beta-d-fructofuranoside can be found in common wheat, which makes ethyl beta-d-fructofuranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl b-D-fructofuranoside	Generator
Ethyl β-D-fructofuranoside	Generator

Chemical Formula

C₈H₁₆O₆

Average Molecular Weight

208.21

Monoisotopic Molecular Weight

208.094688235

IUPAC Name

(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

Traditional Name

(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

None

SMILES

[H][C@@]1(O)[C@@]([H])(CO)O[C@@](CO)(OCC)[C@@]1([H])O

InChI Identifier

InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1

InChI Key

KQQFKZUGBOQKLW-OOJXKGFFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Pentose monosaccharide
Ketal
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303035)

Food

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	827 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.8	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.86 m³·mol⁻¹	ChemAxon
Polarizability	20.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303035

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007391

KNApSAcK ID

Not Available

Chemspider ID

9944377

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 Ethyl beta-D-fructofuranoside (CFc000282551)

MOL for CFc000282551 (Ethyl beta-D-fructofuranoside)

3D MOL for CFc000282551 (Ethyl beta-D-fructofuranoside)

3D SDF for CFc000282551 (Ethyl beta-D-fructofuranoside)

3D-SDF for CFc000282551 (Ethyl beta-D-fructofuranoside)

PDB for CFc000282551 (Ethyl beta-D-fructofuranoside)

3D PDB for CFc000282551 (Ethyl beta-D-fructofuranoside)

SMILES for CFc000282551 (Ethyl beta-D-fructofuranoside)

INCHI for CFc000282551 (Ethyl beta-D-fructofuranoside)

Structure for CFc000282551 (Ethyl beta-D-fructofuranoside)

3D Structure for CFc000282551 (Ethyl beta-D-fructofuranoside)