ChemFOnt: Showing chemical card for 5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid (CFc000144225)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:13 UTC

Chemfont ID

CFc000144225

Molecule Identification

Common Name

5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid

Definition

5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-6-methyl-3-(sulfooxy)octanoate	Generator
5-Hydroxy-6-methyl-3-(sulphooxy)octanoate	Generator
5-Hydroxy-6-methyl-3-(sulphooxy)octanoic acid	Generator

Chemical Formula

C₉H₁₈O₇S

Average Molecular Weight

270.3

Monoisotopic Molecular Weight

270.077324094

IUPAC Name

5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid

Traditional Name

5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)CC(CC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C9H18O7S/c1-3-6(2)8(10)4-7(5-9(11)12)16-17(13,14)15/h6-8,10H,3-5H2,1-2H3,(H,11,12)(H,13,14,15)

InChI Key

RAQHKSZDNVCDNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	9.41 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	57.88 m³·mol⁻¹	ChemAxon
Polarizability	25.5 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

HMDB0163817

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 5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid (CFc000144225)

MOL for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

3D MOL for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

3D SDF for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

3D-SDF for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

PDB for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

3D PDB for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

SMILES for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

INCHI for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

Structure for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)

3D Structure for CFc000144225 (5-hydroxy-6-methyl-3-(sulfooxy)octanoic acid)