ChemFOnt: Showing chemical card for [(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid (CFc000141797)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:22 UTC

Chemfont ID

CFc000141797

Molecule Identification

Common Name

[(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid

Definition

[(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on [(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3-Hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonate	Generator
[(3-Hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulphonate	Generator
[(3-Hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₇H₃₂O₁₈S

Average Molecular Weight

556.49

Monoisotopic Molecular Weight

556.130935364

IUPAC Name

[(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid

Traditional Name

(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC(OS(O)(=O)=O)C(OCCOC1OC(CO)C(O)C(O)C1O)OC1C(O)C(O)C(O)OC1CO

InChI Identifier

InChI=1S/C17H32O18S/c18-3-6-9(21)10(22)13(25)17(33-6)31-2-1-30-16(8(5-20)35-36(27,28)29)34-14-7(4-19)32-15(26)12(24)11(14)23/h6-26H,1-5H2,(H,27,28,29)

InChI Key

JOSTZICMBGZFHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	102 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-7.5	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	107.41 m³·mol⁻¹	ChemAxon
Polarizability	49.9 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

HMDB0161389

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 [(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid (CFc000141797)

MOL for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

PDB for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

SMILES for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

INCHI for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

Structure for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000141797 ([(3-hydroxy-1-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-1-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethoxy)propan-2-yl)oxy]sulfonic acid)