Structure Database (LMSD)

Common Name
LTB4 ethanol amide
Systematic Name
N-(2-hydroxyethyl)-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide
Synonyms
  • Leukotriene B4 ethanol amide
LM ID
LMFA03020012
Status
Active
Exact Mass
Calculate m/z
379.272259
Formula
C22H37NO4
Abbrev
NAE 20:4;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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]
Fatty amides [FA08]
N-acyl ethanolamines (endocannabinoids) [FA0804]

String Representations

InChiKey (Click to copy)
DQLVVNIINUTUIU-XLFGVTECSA-N
InChi (Click to copy)
InChI=1S/C22H37NO4/c1-2-3-4-5-6-9-13-20(25)14-10-7-8-11-15-21(26)16-12-17-22(27)23-18-19-24/h6-11,14-15,20-21,24-26H,2-5,12-13,16-19H2,1H3,(H,23,27)/b8-7+,9-6-,14-10+,15-11-/t20-,21-/m1/s1
SMILES (Click to copy)
C([C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(NCCO)=O)/C=C\CCCCC

References

Other Databases

HMDB ID
HMDB0002304
CHEBI ID
165293
LIPIDBANK ID
XPR3114
PubChem CID
5283127
Cayman ID
20112

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 422.12
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.32
Molar Refractivity 113.28

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Created at
-
Updated at
30th Sep 2021