ChemFOnt: Showing chemical card for 3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid (CFc000136334)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:49 UTC

Chemfont ID

CFc000136334

Molecule Identification

Common Name

3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid

Definition

3-hydroxy-3-methyl-5-(sulfooxy)pentanoic 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 3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-(sulfooxy)pentanoate	Generator
3-Hydroxy-3-methyl-5-(sulphooxy)pentanoate	Generator
3-Hydroxy-3-methyl-5-(sulphooxy)pentanoic acid	Generator

Chemical Formula

C₆H₁₂O₇S

Average Molecular Weight

228.22

Monoisotopic Molecular Weight

228.0303739

IUPAC Name

3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CCOS(O)(=O)=O)CC(O)=O

InChI Identifier

InChI=1S/C6H12O7S/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,10,11,12)

InChI Key

GIXOLVMVSPIMOX-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
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tertiary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	22 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.9	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	6	ChemAxon
Refractivity	44.5 m³·mol⁻¹	ChemAxon
Polarizability	20.01 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

HMDB0155926

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 3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid (CFc000136334)

MOL for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

3D MOL for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

3D SDF for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

3D-SDF for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

PDB for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

3D PDB for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

SMILES for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

INCHI for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

Structure for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)

3D Structure for CFc000136334 (3-hydroxy-3-methyl-5-(sulfooxy)pentanoic acid)