ChemFOnt: Showing chemical card for 2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid (CFc000141081)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:23 UTC

Chemfont ID

CFc000141081

Molecule Identification

Common Name

2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid

Definition

2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioate	Generator

Chemical Formula

C₁₁H₁₆O₁₁

Average Molecular Weight

324.238

Monoisotopic Molecular Weight

324.069261335

IUPAC Name

2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid

Traditional Name

2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCCC(C(O)=O)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C11H16O11/c12-4-5(13)7(10(19)20)22-11(6(4)14)21-2-1-3(8(15)16)9(17)18/h3-7,11-14H,1-2H2,(H,15,16)(H,17,18)(H,19,20)

InChI Key

CXCZKTLFGLYJMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
1,3-dicarbonyl compound
Monosaccharide
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	29.8 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-2.2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	28.55 Å³	ChemAxon
Number of Rings	1	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

HMDB0160673

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid (CFc000141081)

MOL for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

3D MOL for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

3D SDF for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

3D-SDF for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

PDB for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

3D PDB for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

SMILES for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

INCHI for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

Structure for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)

3D Structure for CFc000141081 (2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]ethyl}propanedioic acid)