ChemFOnt: Showing chemical card for (2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid (CFc000143965)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:48 UTC

Chemfont ID

CFc000143965

Molecule Identification

Common Name

(2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid

Definition

(2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic 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 (2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2,3,6-Trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonate	Generator
(2,3,6-Trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulphonate	Generator
(2,3,6-Trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₃H₂₄O₁₄S

Average Molecular Weight

436.38

Monoisotopic Molecular Weight

436.088676627

IUPAC Name

(2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid

Traditional Name

(2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OS(O)(=O)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H24O14S/c1-24-11-9(20)10(27-28(21,22)23)6(17)7(18)12(11)26-13-8(19)5(16)4(15)3(2-14)25-13/h3-20H,2H2,1H3,(H,21,22,23)

InChI Key

IPLWAUUKJOGFLF-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

Hexose monosaccharide
O-glycosyl compound
Monosaccharide sulfate
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Dialkyl ether
Alcohol
Hydrocarbon derivative
Primary alcohol
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	135 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-6.7	ChemAxon
logS	-0.51	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	6	ChemAxon
Refractivity	82.93 m³·mol⁻¹	ChemAxon
Polarizability	38.59 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

HMDB0163557

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 (2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid (CFc000143965)

MOL for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

3D MOL for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

3D SDF for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

3D-SDF for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

PDB for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

3D PDB for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

SMILES for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

INCHI for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

Structure for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)

3D Structure for CFc000143965 ((2,3,6-trihydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxidanesulfonic acid)