ChemFOnt: Showing chemical card for 2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid (CFc000141192)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:32 UTC

Chemfont ID

CFc000141192

Molecule Identification

Common Name

2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid

Definition

2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid 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 2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trihydroxy-5-(sulfooxy)hexanedioate	Generator
2,3,4-Trihydroxy-5-(sulphooxy)hexanedioate	Generator
2,3,4-Trihydroxy-5-(sulphooxy)hexanedioic acid	Generator

Chemical Formula

C₆H₁₀O₁₁S

Average Molecular Weight

290.2

Monoisotopic Molecular Weight

289.994382316

IUPAC Name

2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid

Traditional Name

2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O11S/c7-1(3(9)5(10)11)2(8)4(6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H,14,15,16)

InChI Key

UTLJPUHQWQVEHW-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
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Fatty acid
Sulfuric acid ester
Monosaccharide
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
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	35.5 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-5	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.13 m³·mol⁻¹	ChemAxon
Polarizability	22.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160784

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 2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid (CFc000141192)

MOL for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

3D MOL for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

3D SDF for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

3D-SDF for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

PDB for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

3D PDB for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

SMILES for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

INCHI for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

Structure for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)

3D Structure for CFc000141192 (2,3,4-trihydroxy-5-(sulfooxy)hexanedioic acid)