ChemFOnt: Showing chemical card for {[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid (CFc000141713)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:15 UTC

Chemfont ID

CFc000141713

Molecule Identification

Common Name

{[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid

Definition

{[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}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 {[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₂H₂₂O₁₄S

Average Molecular Weight

422.35

Monoisotopic Molecular Weight

422.073026562

IUPAC Name

{[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid

Traditional Name

[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C1(CO)O[C@](O)(COS(O)(=O)=O)C([H])(O)C1([H])OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C12H22O14S/c13-1-4-6(15)7(16)8(17)11(24-4)25-9-5(2-14)26-12(19,10(9)18)3-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/t4?,5?,6?,7?,8?,9?,10?,11?,12-/m1/s1

InChI Key

CPSCVBDYZPISBK-LBJPBCLVSA-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
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	100 g/L	ALOGPS
logP	-2	ALOGPS
logP	-6.4	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.77 m³·mol⁻¹	ChemAxon
Polarizability	37.13 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

HMDB0161305

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 {[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid (CFc000141713)

MOL for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

PDB for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

SMILES for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

INCHI for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

Structure for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000141713 ({[(2R)-2,3-dihydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid)