ChemFOnt: Showing chemical card for 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose (CFc000011138)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:48 UTC

Chemfont ID

CFc000011138

Molecule Identification

Common Name

2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose

Definition

2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is found in cereals and cereal products. 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is an important aldobiouronic acid that occurs as a structural unit of polysaccharides. 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is widely distributed in plant

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose, 9ci, 8ci	HMDB
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₂H₂₀O₁₁

Average Molecular Weight

340.2806

Monoisotopic Molecular Weight

340.100561482

IUPAC Name

6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

Traditional Name

6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

CAS Registry Number

7382-52-7

SMILES

COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O

InChI Identifier

InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)

InChI Key

YCJXYWPWBLPNQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Ingestion (HMDB: HMDB0029917)

Source

Endogenous

Endogenous (HMDB: HMDB0029917)

Plant

Poaceae (HMDB: HMDB0029917)

Exogenous

Food

Food (HMDB: HMDB0029917)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0029917)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	336 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.01	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.99 m³·mol⁻¹	ChemAxon
Polarizability	30.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029917

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001173

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

131750923

PDB ID

Not Available

ChEBI ID

175309

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose (CFc000011138)

MOL for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D MOL for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D SDF for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D-SDF for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

PDB for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D PDB for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

SMILES for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

INCHI for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

Structure for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)

3D Structure for CFc000011138 (2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose)