ChemFOnt: Showing chemical card for 6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145101)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:42 UTC

Chemfont ID

CFc000145101

Molecule Identification

Common Name

6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂O₁₅

Average Molecular Weight

454.337

Monoisotopic Molecular Weight

454.095870008

IUPAC Name

6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COC2OCC(O)C(O)C2OC2OC(C(O)C(O)C2O)C(O)=O)OC(=O)C1=O

InChI Identifier

InChI=1S/C16H22O15/c17-3-1-27-16(28-2-4-6(19)9(22)14(26)29-4)12(5(3)18)31-15-10(23)7(20)8(21)11(30-15)13(24)25/h3-8,10-12,15-21,23H,1-2H2,(H,24,25)

InChI Key

UNBJFGFBMDHHAM-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Pyran
Hydroxy acid
Oxane
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
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	87.6 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.6	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.93 m³·mol⁻¹	ChemAxon
Polarizability	39.93 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

HMDB0164693

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 6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145101)

MOL for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000145101 (6-({4,5-dihydroxy-2-[(3-hydroxy-4,5-dioxooxolan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)