ChemFOnt: Showing chemical card for 4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid (CFc000139312)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:53 UTC

Chemfont ID

CFc000139312

Molecule Identification

Common Name

4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid

Definition

4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review very few articles have been published on 4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5,6,8,9-Pentahydroxy-2-oxo-7-(sulfooxy)nonanoate	Generator
4,5,6,8,9-Pentahydroxy-2-oxo-7-(sulphooxy)nonanoate	Generator
4,5,6,8,9-Pentahydroxy-2-oxo-7-(sulphooxy)nonanoic acid	Generator

Chemical Formula

C₉H₁₆O₁₂S

Average Molecular Weight

348.28

Monoisotopic Molecular Weight

348.036247129

IUPAC Name

4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid

Traditional Name

4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(OS(O)(=O)=O)C(O)C(O)C(O)CC(=O)C(O)=O

InChI Identifier

InChI=1S/C9H16O12S/c10-2-5(13)8(21-22(18,19)20)7(15)6(14)3(11)1-4(12)9(16)17/h3,5-8,10-11,13-15H,1-2H2,(H,16,17)(H,18,19,20)

InChI Key

KAOUSYIBDSAIEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Nonose monosaccharide
Sulfated fatty acid
Medium-chain keto acid
Hydroxy fatty acid
Sugar acid
Alpha-keto acid
Beta-hydroxy ketone
Keto acid
Monosaccharide
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Alpha-hydroxy ketone
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Organic oxide
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	41.1 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.5	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	64.2 m³·mol⁻¹	ChemAxon
Polarizability	28.49 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

HMDB0158904

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 4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid (CFc000139312)

MOL for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

3D MOL for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

3D SDF for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

3D-SDF for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

PDB for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

3D PDB for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

SMILES for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

INCHI for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

Structure for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)

3D Structure for CFc000139312 (4,5,6,8,9-pentahydroxy-2-oxo-7-(sulfooxy)nonanoic acid)