ChemFOnt: Showing chemical card for a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid (CFc000020613)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:05 UTC

Chemfont ID

CFc000020613

Molecule Identification

Common Name

a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid

Definition

a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid is isolated from the enzymic hydrolysate of pectin produced by the pectin-trans eliminase from Bacillus polymyxa or commercial pectinase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-L-Threo-4-hex-4-enopyranuronosyl-D-galacturonate	Generator
2-[(2-Carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate	HMDB

Chemical Formula

C₁₂H₁₆O₁₂

Average Molecular Weight

352.2482

Monoisotopic Molecular Weight

352.064175976

IUPAC Name

2-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

None

SMILES

OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)

InChI Key

LLVVMXFNKAHVEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Disaccharide
Dicarboxylic acid or derivatives
Oxane
Pyran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0039720)

Food

Food (HMDB: HMDB0039720)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039720)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	43.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.3	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.43 m³·mol⁻¹	ChemAxon
Polarizability	29.52 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

HMDB0039720

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019358

KNApSAcK ID

Not Available

Chemspider ID

2635196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3390357

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid (CFc000020613)

MOL for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

3D MOL for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

3D SDF for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

3D-SDF for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

PDB for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

3D PDB for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

SMILES for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

INCHI for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

Structure for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)

3D Structure for CFc000020613 (a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid)