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CHEBI:7210 - N-acetylleukotriene E4

ChEBI IDCHEBI:7210
ChEBI NameN-acetylleukotriene E4
Stars
ASCII NameN-acetylleukotriene E4
DefinitionA leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes.
Last Modified8 August 2017
DownloadsMolfile
FormulaC25H39NO6S
Net Charge0
Average Mass481.655
Monoisotopic Mass481.24981
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=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)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1
InChIKeyBGGYAYMMFYBWEX-PJEAHERNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22624806)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
N-acetylleukotriene E4 (CHEBI:7210) has functional parent leukotriene E4 (CHEBI:15650)
N-acetylleukotriene E4 (CHEBI:7210) has role human urinary metabolite (CHEBI:84087)
N-acetylleukotriene E4 (CHEBI:7210) is a leukotriene (CHEBI:25029)
IUPAC Names 
(5S,6R,7E,9E,11Z,14Z)-6-(N-acetyl-L-cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-acetamido-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Synonyms  Source
N-acetyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteineIUPAC
N-acetyl leukotriene E4ChEBI
5-Hydroxy-6-S-(2-acetamido-3-thiopropionyl)-7,9,11,14-eicosatetraenoic acidChemIDplus
NA-Lte4ChemIDplus
N-acetyl LTE4ChEBI
Manual XrefsDatabases
C11361KEGG COMPOUND
LMFA03020078LIPID MAPS
Registry NumbersSources
CAS:80115-95-3KEGG COMPOUND
CAS:80115-95-3ChemIDplus
Citations