ChemFOnt: Showing chemical card for 4-O-beta-D-Galactopyranosyl-D-xylose (CFc000019762)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:50 UTC

Chemfont ID

CFc000019762

Molecule Identification

Common Name

4-O-beta-D-Galactopyranosyl-D-xylose

Definition

4-O-beta-D-Galactopyranosyl-D-xylose is found in cereals and cereal products. 4-O-beta-D-Galactopyranosyl-D-xylose is isolated from partial acid hydrolysate of corn-hull hemicellulose and from bean cell wall. 4-O-beta-D-Galactopyranosyl-D-xylose is a constituent of the oligosaccharides from the linkage region of chondroitin 4-sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-O-b-D-Galactopyranosyl-D-xylose	Generator
4-O-Β-D-galactopyranosyl-D-xylose	Generator
4-O-Galactopyranosylxylose	HMDB
4-O-Galactosyl-D-xylose	HMDB
4-O-Galactosylxylose	HMDB

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

IUPAC Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

14087-31-1

SMILES

OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1

InChI Key

VCTBNHVCBSUQPG-MRRNQDDQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Ingestion (HMDB: HMDB0038864)

Source

Exogenous

Exogenous (HMDB: HMDB0038864)

Food

Food (HMDB: HMDB0038864)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038864)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	587 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.1	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	28.32 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

HMDB0038864

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018304

KNApSAcK ID

Not Available

Chemspider ID

30777299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752482

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-D-Galactopyranosyl-D-xylose (CFc000019762)

MOL for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

3D MOL for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

3D SDF for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

3D-SDF for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

PDB for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

3D PDB for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

SMILES for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

INCHI for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

Structure for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)

3D Structure for CFc000019762 (4-O-beta-D-Galactopyranosyl-D-xylose)