Structure Database (LMSD)

Common Name
N-Acetyl-leukotriene E4
Systematic Name
(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Synonyms
LM ID
LMFA03020079
Formula
C25H39NO6S
Exact Mass
Calculate m/z
481.249811
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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-KDFQUNDDSA-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+/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@@H](CCCC(=O)O)O)SC[C@H](C(=O)O)NC(=O)C

Other Databases

KEGG ID
C11361
HMDB ID
HMDB0005084
PubChem CID
53477792

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 6
logP 5.63
Molar Refractivity 136.33

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Created at
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Updated at
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