ChemFOnt: Showing chemical card for 2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid (CFc000140773)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:57 UTC

Chemfont ID

CFc000140773

Molecule Identification

Common Name

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

Definition

SCHEMBL1040832 belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on SCHEMBL1040832.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂O₁₀S

Average Molecular Weight

276.21

Monoisotopic Molecular Weight

276.01511776

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)

InChI Key

ACNVLPBLRLGASF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Sulfated fatty acid
Monosaccharide sulfate
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acyl
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	43.3 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.2	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.26 m³·mol⁻¹	ChemAxon
Polarizability	22.14 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

HMDB0160365

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17229565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16070055

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid (CFc000140773)

MOL for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

3D MOL for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

3D SDF for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

3D-SDF for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

PDB for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

3D PDB for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

SMILES for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

INCHI for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

Structure for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)

3D Structure for CFc000140773 (2,3,4,5-tetrahydroxy-6-(sulfooxy)hexanoic acid)