Structure Database (LMSD)

O HO O OH
Common Name
5-Oxo-6-trans-leukotriene B4
Systematic Name
(6E,8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid
Synonyms
LM ID
LMFA03020069
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
MLZJFLKEKVDNAZ-BEWISGCMSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C[C@H](/C=C/C=C/C=C/C(CCCC(=O)O)=O)O

References

Other Databases

HMDB ID
HMDB0012824
PubChem CID
53481526

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.65
Molar Refractivity 98.33

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Created at
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Updated at
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