ChemFOnt: Showing chemical card for 4,6-dioxo-5-(sulfooxy)heptanoic acid (CFc000141163)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:30 UTC

Chemfont ID

CFc000141163

Molecule Identification

Common Name

4,6-dioxo-5-(sulfooxy)heptanoic acid

Definition

4,6-dioxo-5-(sulfooxy)heptanoic 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 4,6-dioxo-5-(sulfooxy)heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,6-Dioxo-5-(sulfooxy)heptanoate	Generator
4,6-Dioxo-5-(sulphooxy)heptanoate	Generator
4,6-Dioxo-5-(sulphooxy)heptanoic acid	Generator

Chemical Formula

C₇H₁₀O₈S

Average Molecular Weight

254.21

Monoisotopic Molecular Weight

254.009638456

IUPAC Name

4,6-dioxo-5-(sulfooxy)heptanoic acid

Traditional Name

4,6-dioxo-5-(sulfooxy)heptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H10O8S/c1-4(8)7(15-16(12,13)14)5(9)2-3-6(10)11/h7H,2-3H2,1H3,(H,10,11)(H,12,13,14)

InChI Key

KRASUEYBCGYRSA-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 keto acid
Gamma-keto acid
1,3-diketone
Keto acid
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
1,3-dicarbonyl compound
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	8.27 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-0.51	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.31 m³·mol⁻¹	ChemAxon
Polarizability	21.13 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

HMDB0160755

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 4,6-dioxo-5-(sulfooxy)heptanoic acid (CFc000141163)

MOL for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

3D MOL for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

3D SDF for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

3D-SDF for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

PDB for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

3D PDB for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

SMILES for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

INCHI for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

Structure for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)

3D Structure for CFc000141163 (4,6-dioxo-5-(sulfooxy)heptanoic acid)