ChemFOnt: Showing chemical card for alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid (CFc000020644)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:08 UTC

Chemfont ID

CFc000020644

Molecule Identification

Common Name

alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid

Definition

alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid is isolated from enzymic hydrolysates (yeast or mould pectinases) of pectic acid. Also from partial acid hydrolysis of Medicago sativa (lucerne) pectin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-D-Galactopyranuronosyl-(1->4)-a-D-galactopyranuronosyl-(1->4)-D-galacturonate	Generator
a-D-Galactopyranuronosyl-(1->4)-a-D-galactopyranuronosyl-(1->4)-D-galacturonic acid	Generator
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonate	Generator
Α-D-galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonate	Generator
Α-D-galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonic acid	Generator
alpha-Gala-gala-gala	HMDB, MeSH
Gala-(1-4)-gala-(1-4)-gala	HMDB, MeSH
Trigalacturonic acid	HMDB
6-({2-carboxy-6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
beta-GalA-gala-gala	MeSH
O-Galactopyranosyluronic acid-(1-4)-O-galactopyranosyluronic acid-(1-4)-galactopyranosyluronic acid	MeSH
GalA-gala-gala	MeSH

Chemical Formula

C₁₈H₂₆O₁₉

Average Molecular Weight

546.3876

Monoisotopic Molecular Weight

546.10682865

IUPAC Name

3-({6-carboxy-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-4,5,6-trihydroxyoxane-2-carboxylic acid

Traditional Name

pectic acid

CAS Registry Number

6037-45-2

SMILES

OC1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)

InChI Key

LCLHHZYHLXDRQG-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039751)
Cytoplasm (HMDB: HMDB0039751)

Source

Exogenous

Exogenous (HMDB: HMDB0039751)

Food

Food (HMDB: HMDB0039751)

Endogenous

Microbe

Microbe (HMDB: HMDB0039751)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039751)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	78.1 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-5.5	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	319.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.35 m³·mol⁻¹	ChemAxon
Polarizability	46.3 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

HMDB0039751

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019399

KNApSAcK ID

Not Available

Chemspider ID

3671252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4472903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid (CFc000020644)

MOL for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

3D MOL for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

3D SDF for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

3D-SDF for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

PDB for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

3D PDB for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

SMILES for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

INCHI for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

Structure for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)

3D Structure for CFc000020644 (alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid)