ChemFOnt: Showing chemical card for 9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate (CFc000040558)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:07 UTC

Chemfont ID

CFc000040558

Molecule Identification

Common Name

9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate

Definition

This compound belongs to the family of Hydroperoxy Fatty Acids. These are fatty acids contaning a hydroperoxide group attached to the chain.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Peroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid	Generator

Chemical Formula

C₂₀H₃₁O₄

Average Molecular Weight

335.4577

Monoisotopic Molecular Weight

335.22223448

IUPAC Name

[(4Z,6E,10Z,13Z)-1-carboxynonadeca-4,6,10,13-tetraen-8-yl]peroxy

Traditional Name

[(4Z,6E,10Z,13Z)-1-carboxynonadeca-4,6,10,13-tetraen-8-yl]peroxy

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CC(O[O])\C=C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H31O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+

InChI Key

LUNSZADIOHDKBX-OIZRIKEUSA-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
Hydroperoxy fatty acid
Unsaturated fatty acid
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060098)

Source

Exogenous

Exogenous (HMDB: HMDB0060098)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.92	ALOGPS
logP	5.89	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	39.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060098

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

131769820

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate (CFc000040558)

MOL for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

3D MOL for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

3D SDF for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

3D-SDF for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

PDB for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

3D PDB for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

SMILES for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

INCHI for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

Structure for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)

3D Structure for CFc000040558 (9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate)