ChemFOnt: Showing chemical card for 5-oxo-17-(sulfooxy)octadecanoic acid (CFc000150647)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:25 UTC

Chemfont ID

CFc000150647

Molecule Identification

Common Name

5-oxo-17-(sulfooxy)octadecanoic acid

Definition

5-oxo-17-(sulfooxy)octadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 5-oxo-17-(sulfooxy)octadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-oxo-17-(Sulfooxy)octadecanoate	Generator
5-oxo-17-(Sulphooxy)octadecanoate	Generator
5-oxo-17-(Sulphooxy)octadecanoic acid	Generator

Chemical Formula

C₁₈H₃₄O₇S

Average Molecular Weight

394.52

Monoisotopic Molecular Weight

394.202524609

IUPAC Name

5-oxo-17-(sulfooxy)octadecanoic acid

Traditional Name

5-oxo-17-(sulfooxy)octadecanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCC(=O)CCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C18H34O7S/c1-16(25-26(22,23)24)12-9-7-5-3-2-4-6-8-10-13-17(19)14-11-15-18(20)21/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24)

InChI Key

WCTLXKJLIWHZSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Sulfated fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.0023 g/L	ALOGPS
logP	1.58	ALOGPS
logP	4.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	98.67 m³·mol⁻¹	ChemAxon
Polarizability	44.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0170239

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-oxo-17-(sulfooxy)octadecanoic acid (CFc000150647)

MOL for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

3D MOL for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

3D SDF for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

3D-SDF for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

PDB for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

3D PDB for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

SMILES for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

INCHI for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

Structure for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)

3D Structure for CFc000150647 (5-oxo-17-(sulfooxy)octadecanoic acid)