ChemFOnt: Showing chemical card for 2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid (CFc000164866)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:51 UTC

Chemfont ID

CFc000164866

Molecule Identification

Common Name

2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid

Definition

SCHEMBL5073678 belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Based on a literature review very few articles have been published on SCHEMBL5073678.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₀O₁₀S

Average Molecular Weight

274.2

Monoisotopic Molecular Weight

273.999467696

IUPAC Name

2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid

Traditional Name

2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid

CAS Registry Number

Not Available

SMILES

OC(C=O)C(O)C(OS(O)(=O)=O)C(O)C(O)=O

InChI Identifier

InChI=1S/C6H10O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)

InChI Key

JKWFRAWMKZTUSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Hexose monosaccharide
Sulfated fatty acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Beta-hydroxy aldehyde
Hydroxy acid
Fatty acyl
Fatty acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Alpha-hydroxyaldehyde
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Carboxylic acid
Aldehyde
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	31.5 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-5.1	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.2 m³·mol⁻¹	ChemAxon
Polarizability	21.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184588

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

87773591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid (CFc000164866)

MOL for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

3D MOL for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

3D SDF for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

3D-SDF for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

PDB for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

3D PDB for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

SMILES for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

INCHI for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

Structure for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)

3D Structure for CFc000164866 (2,4,5-trihydroxy-6-oxo-3-(sulfooxy)hexanoic acid)