ChemFOnt: Showing chemical card for 4-O-beta-Laminaribiosyl-D-glucose (CFc000020599)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:04 UTC

Chemfont ID

CFc000020599

Molecule Identification

Common Name

4-O-beta-Laminaribiosyl-D-glucose

Definition

4-O-beta-Laminaribiosyl-D-glucose (CAS: 32581-38-7), also known as beta-glucotriose, is found in cereals and cereal products. 4-O-beta-Laminaribiosyl-D-glucose is present in the partial acid hydrolysates of oat beta-glucan.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-b-Laminaribiosylglucose	Generator
4-Β-laminaribiosylglucose	Generator

Chemical Formula

C₁₈H₃₂O₁₆

Average Molecular Weight

504.4371

Monoisotopic Molecular Weight

504.169034976

IUPAC Name

2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

4467-70-3

SMILES

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(O)OC3CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2

InChI Key

ODDPRQJTYDIWJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13732 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039706)
Cytoplasm (HMDB: HMDB0039706)

Source

Exogenous

Exogenous (HMDB: HMDB0039706)

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	607 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-6.5	ChemAxon
logS	0.08	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.93 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

HMDB0252584

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019335

KNApSAcK ID

Not Available

Chemspider ID

10725407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14841532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-O-beta-Laminaribiosyl-D-glucose (CFc000020599)

MOL for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

3D MOL for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

3D SDF for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

3D-SDF for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

PDB for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

3D PDB for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

SMILES for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

INCHI for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

Structure for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)

3D Structure for CFc000020599 (4-O-beta-Laminaribiosyl-D-glucose)