Structure Database (LMSD)

Common Name
Lipoxin E4
Systematic Name
5S,15S-dihydroxy-6R-(S-cysteinyl)-7E,9E,11Z,13E-eicosatetraenoic acid
Synonyms
  • LXE4
  • Lipoxin E4
LM ID
LMFA03040006
Formula
C23H37NO6S
Exact Mass
Calculate m/z
455.234161
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Lipoxins [FA0304]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
KVXVULITEYDTNN-HGCWDHQMSA-N
InChi (Click to copy)
InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC

Other Databases

CHEBI ID
36222
PubChem CID
9548803

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 472.87
Topological Polar Surface Area 141.08
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.71
Molar Refractivity 128.60

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Created at
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Updated at
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