ChemFOnt: Showing chemical card for [2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid (CFc000136244)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:40 UTC

Chemfont ID

CFc000136244

Molecule Identification

Common Name

[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid

Definition

[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Based on a literature review very few articles have been published on [2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2,3,5,6-Tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonate	Generator
[2,3,5,6-Tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulphonate	Generator
[2,3,5,6-Tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulphonic acid	Generator

Chemical Formula

C₆H₁₃O₁₂PS

Average Molecular Weight

340.19

Monoisotopic Molecular Weight

339.986534031

IUPAC Name

[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid

Traditional Name

[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OS(O)(=O)=O)C(O)C(O)C1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H13O12PS/c7-1-3(9)6(18-20(14,15)16)4(10)2(8)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H,14,15,16)

InChI Key

OLNMVJBKTOKWQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Cyclohexanol
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	32.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-5.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	25.85 Å³	ChemAxon
Number of Rings	1	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

HMDB0155836

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 [2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid (CFc000136244)

MOL for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

3D MOL for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

3D SDF for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

3D-SDF for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

PDB for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

3D PDB for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

SMILES for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

INCHI for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

Structure for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)

3D Structure for CFc000136244 ([2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxidanesulfonic acid)