ChemFOnt: Showing chemical card for [3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid (CFc000167715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:51 UTC

Chemfont ID

CFc000167715

Molecule Identification

Common Name

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

Definition

[3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit. Based on a literature review very few articles have been published on [3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₃H₄₂O₂₃S

Average Molecular Weight

718.63

Monoisotopic Molecular Weight

718.183758786

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(OCCOC(OC3C(O)C(O)C(O)OC3CO)C(O)COS(O)(=O)=O)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H42O23S/c24-3-8-11(28)12(29)16(33)23(43-8)46-19-10(5-26)44-22(17(34)14(19)31)40-2-1-39-21(7(27)6-41-47(36,37)38)45-18-9(4-25)42-20(35)15(32)13(18)30/h7-35H,1-6H2,(H,36,37,38)

InChI Key

VKUZDQBPGDAITJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide sulfates

Alternative Parents

Substituents

Disaccharide sulfate
Glycosyl compound
O-glycosyl compound
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	126 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-9.3	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	370.97 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	139.82 m³·mol⁻¹	ChemAxon
Polarizability	66.75 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

HMDB0187450

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-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid (CFc000167715)

MOL for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

3D MOL for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

3D SDF for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

3D-SDF for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

PDB for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

3D PDB for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

SMILES for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

INCHI for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

Structure for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)

3D Structure for CFc000167715 ([3-(2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethoxy)-2-hydroxy-3-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}propoxy]sulfonic acid)