Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
481.249811
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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