Structure Database (LMSD)

OH S OH HN O O OH O
Common Name
N-acetyl-LTE4
Systematic Name
5S-hydroxy-6R-(S-(N-acetylcysteinyl))-7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
  • N-acetyl-Leukotriene E4
LM ID
LMFA03020008
Formula
C25H39NO6S
Exact Mass
Calculate m/z
481.249811
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
BGGYAYMMFYBWEX-HXDOPMNESA-N
InChi (Click to copy)
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)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m0/s1
SMILES (Click to copy)
C(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)C)C(=O)O)[C@@H](O)CCCC(O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Metabolism of leukotrienes.,
Mol Cell Biochem, 1985
Pubmed ID: 3001504

Other Databases

LIPIDBANK ID
XPR3411
PubChem CID
5283123

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 504.83
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.63
Molar Refractivity 136.33

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Created at
-
Updated at
7th Jan 2022