ChemFOnt: Showing chemical card for 15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate (CFc000040565)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:08 UTC

Chemfont ID

CFc000040565

Molecule Identification

Common Name

15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate

Definition

This compound belongs to the family of Hydroperoxyeicosatrienoic Acids. These are eicosanoic acids with an attached hydroperoxyl group and three CC double bonds

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15-Hydroperoxyeicosa-8Z,11Z,13E-trienoic acid	Generator

Chemical Formula

C₂₀H₃₄O₄

Average Molecular Weight

338.4816

Monoisotopic Molecular Weight

338.245709576

IUPAC Name

(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoic acid

Traditional Name

(8Z,11Z,13E)-15-hydroperoxyicosa-8,11,13-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(OO)\C=C\C=C/C\C=C/CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,11-9-,17-14+

InChI Key

IUXBNSNRPLXHER-RHDCIPCHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroperoxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroperoxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroperoxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroperoxyeicosatrienoic acid
Long-chain fatty acid
Hydroperoxy fatty acid
Fatty acid
Unsaturated fatty acid
Allylic hydroperoxide
Hydroperoxide
Carboxylic acid derivative
Alkyl hydroperoxide
Carboxylic acid
Peroxol
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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: HMDB0060106)

Source

Exogenous

Exogenous (HMDB: HMDB0060106)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	6.18	ALOGPS
logP	6.17	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	101.7 m³·mol⁻¹	ChemAxon
Polarizability	40.37 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

HMDB0060106

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

131769824

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate (CFc000040565)

MOL for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

3D MOL for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

3D SDF for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

3D-SDF for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

PDB for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

3D PDB for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

SMILES for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

INCHI for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

Structure for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)

3D Structure for CFc000040565 (15-Hydroperoxyeicosa-8Z,11Z,13E-trienoate)