ChemFOnt: Showing chemical card for (8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid (CFc000165912)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:43 UTC

Chemfont ID

CFc000165912

Molecule Identification

Common Name

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

Definition

15-Hetre belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 15-hetre is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on 15-Hetre.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(8Z,11Z,13E)-15-Hydroxyeicosa-8,11,13-trienoic acid	ChEBI
15-Hydroxy-8Z,11Z,13E-eicosatrienoic acid	ChEBI
15-Hydroxy-8Z,11Z,13E-icosatrienoic acid	ChEBI
15-Hydroxyeicosa-8Z,11Z,13E-trienoic acid	ChEBI
15-Hydroxyicosa-8Z,11Z,13E-trienoic acid	ChEBI
(8Z,11Z,13E)-15-Hydroxyeicosa-8,11,13-trienoate	Generator
15-Hydroxy-8Z,11Z,13E-eicosatrienoate	Generator
15-Hydroxy-8Z,11Z,13E-icosatrienoate	Generator
15-Hydroxyeicosa-8Z,11Z,13E-trienoate	Generator
15-Hydroxyicosa-8Z,11Z,13E-trienoate	Generator
15-Hydroxyeicosatrienoic acid	MeSH

Chemical Formula

C₂₀H₃₄O₃

Average Molecular Weight

322.489

Monoisotopic Molecular Weight

322.250794955

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC(O)=O)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])C(O)CCCCC

InChI Identifier

InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+

InChI Key

IUKXMNDGTWTNTP-RHDCIPCHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

HETrE (CHEBI:72644 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0009 g/L	ALOGPS
logP	6.2	ALOGPS
logP	5.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	100.35 m³·mol⁻¹	ChemAxon
Polarizability	39.47 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

HMDB0185642

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23177756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44322431

PDB ID

Not Available

ChEBI ID

72644

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid (CFc000165912)

MOL for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

3D MOL for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

3D SDF for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

3D-SDF for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

PDB for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

3D PDB for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

SMILES for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

INCHI for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

Structure for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)

3D Structure for CFc000165912 ((8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid)