ChemFOnt: Showing chemical card for {[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid (CFc000135722)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:50 UTC

Chemfont ID

CFc000135722

Molecule Identification

Common Name

{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid

Definition

{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. Based on a literature review very few articles have been published on {[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonate	Generator
{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulphonate	Generator
{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulphonic acid	Generator

Chemical Formula

C₆H₁₃O₁₂PS

Average Molecular Weight

340.19

Monoisotopic Molecular Weight

339.986534031

IUPAC Name

{[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid

Traditional Name

[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC(COP(O)(O)=O)C(O)C(O)C(=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C6H13O12PS/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H,14,15,16)

InChI Key

WJKFHAWPGHCYLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Monosaccharide phosphate
Monosaccharide sulfate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl phosphate
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.4 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.43 m³·mol⁻¹	ChemAxon
Polarizability	26.46 Å³	ChemAxon
Number of Rings	0	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

HMDB0155314

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 {[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid (CFc000135722)

MOL for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

3D MOL for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

3D SDF for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

3D-SDF for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

PDB for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

3D PDB for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

SMILES for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

INCHI for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

Structure for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)

3D Structure for CFc000135722 ({[3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}sulfonic acid)