Structure Database (LMSD)

Common Name
4,5-LTA4
Systematic Name
4R,5R-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
  • 4,5-Leukotriene A4
LM ID
LMFA03020034
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
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]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
ANXVUHHMAOYZPG-BOCYDZBOSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1
SMILES (Click to copy)
C(/C=C\CCCCC)/C=C\C=C\C=C\C[C@H]1O[C@@H]1CCC(O)=O

Other Databases

KEGG ID
C02645
CHEBI ID
28367
PubChem CID
5280534

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 355.37
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.78
Molar Refractivity 96.49

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Created at
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Updated at
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