ChemFOnt: Showing chemical card for N-acetyl Leukotriene E4 (CFc000234570)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:33 UTC

Chemfont ID

CFc000234570

Molecule Identification

Common Name

N-acetyl Leukotriene E4

Definition

80115-95-3, also known as na-lte4 or N-acetyl-lte(4), belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Based on a literature review very few articles have been published on 80115-95-3.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-6-S-(2-acetamido-3-thiopropionyl)-7,9,11,14-eicosatetraenoic acid	MeSH
N-Acetylleukotriene e4	MeSH
NA-lte4	MeSH
N-Acetyl-lte(4)	MeSH
6-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
6-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate	Generator
6-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid	Generator

Chemical Formula

C₂₅H₃₉NO₆S

Average Molecular Weight

481.65

Monoisotopic Molecular Weight

481.249809154

IUPAC Name

6-[(2-carboxy-2-acetamidoethyl)sulfanyl]-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

6-[(2-carboxy-2-acetamidoethyl)sulfanyl]-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

80115-95-3

SMILES

CCCCCC=CCC=CC=CC=CC(SCC(NC(C)=O)C(O)=O)C(O)CCCC(O)=O

InChI Identifier

InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)

InChI Key

BGGYAYMMFYBWEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Long-chain fatty acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid derivative
Carboxylic acid
Organosulfur compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	137.06 m³·mol⁻¹	ChemAxon
Polarizability	55.12 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

HMDB0260324

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl Leukotriene E4 (CFc000234570)

MOL for CFc000234570 (N-acetyl Leukotriene E4)

3D MOL for CFc000234570 (N-acetyl Leukotriene E4)

3D SDF for CFc000234570 (N-acetyl Leukotriene E4)

3D-SDF for CFc000234570 (N-acetyl Leukotriene E4)

PDB for CFc000234570 (N-acetyl Leukotriene E4)

3D PDB for CFc000234570 (N-acetyl Leukotriene E4)

SMILES for CFc000234570 (N-acetyl Leukotriene E4)

INCHI for CFc000234570 (N-acetyl Leukotriene E4)

Structure for CFc000234570 (N-acetyl Leukotriene E4)

3D Structure for CFc000234570 (N-acetyl Leukotriene E4)