ContaminantDB: 20-Hydroxy-leukotriene E4

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:07:16 UTC

Update Date

2016-11-09 01:22:22 UTC

Accession Number

CHEM040984

Identification

Common Name

20-Hydroxy-leukotriene E4

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
20-OH-Leukotriene e4	ChEBI
20-OH-LTE4	ChEBI
20-Hydroxy-lte4	HMDB
Ω-hydroxy-lte4	HMDB
Omega-hydroxy-lte4	HMDB
Ω-hydroxyleukotriene e4	HMDB
Omega-hydroxyleukotriene e4	HMDB
20-Hydroxy-leukotriene E4	HMDB

Chemical Formula

C₂₃H₃₇NO₆S

Average Molecular Mass

455.608 g/mol

Monoisotopic Mass

455.234 g/mol

CAS Registry Number

111844-33-8

IUPAC Name

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

20-hydroxy-LTE4

SMILES

NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19?,20-,21+/m0/s1

InChI Key

BJRMBXPQAMDCMG-QHZDNRHLSA-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
L-cysteine-s-conjugate
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Amino acid or derivatives
Amino acid
Thioether
Dialkylthioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary alcohol
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:28700 )
non-proteinogenic L-alpha-amino acid (CHEBI:28700 )
primary alcohol (CHEBI:28700 )
amino dicarboxylic acid (CHEBI:28700 )
L-cysteine thioether (CHEBI:28700 )
Leukotrienes (C03577 )
Leukotrienes (LMFA03020025 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0063 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	129.55 m³·mol⁻¹	ChemAxon
Polarizability	51.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-1003900000-493268a38f604066df7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kgc-1349500000-521c5e33aa901138ca34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-6029000000-ec8690fcfdb723a0324a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0v4r-0104900000-34ec95a0fc67699e8483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00rb-1219100000-83e18e503081a4455257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9301000000-a23fd3dec462fedf2670	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0029400000-f42e0dad005a2507e84a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-100a-1039100000-64bb9d07c7eb72d0c4bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ayi-8930000000-ec85fd87d13ac90b109d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gis-1409300000-75551760487cce847298	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0319000000-4838366758fb0ae7d76a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7k-5897000000-eb1e35f76a401e9b6735	Spectrum