ChemFOnt: Showing chemical card for 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid (CFc000140565)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:40 UTC

Chemfont ID

CFc000140565

Molecule Identification

Common Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid

Definition

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic 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-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioate	Generator

Chemical Formula

C₁₃H₂₀O₁₁

Average Molecular Weight

352.292

Monoisotopic Molecular Weight

352.100561464

IUPAC Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid

Traditional Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H20O11/c1-4(2-3-5(14)15)9(11(19)20)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h4,6-10,13,16-18H,2-3H2,1H3,(H,14,15)(H,19,20)(H,21,22)

InChI Key

YEUJTEFFMDUJAW-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
Sugar acid
Oxane
Pyran
Hydroxy acid
Monosaccharide
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	19.1 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-1.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.03	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	8	ChemAxon
Refractivity	70.98 m³·mol⁻¹	ChemAxon
Polarizability	32.18 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

HMDB0160157

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-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid (CFc000140565)

MOL for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

3D MOL for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

3D SDF for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

3D-SDF for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

PDB for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

3D PDB for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

SMILES for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

INCHI for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

Structure for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)

3D Structure for CFc000140565 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methylhexanedioic acid)