Structure Database (LMSD)

Common Name
12-Oxo-20-hydroxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Synonyms
LM ID
LMFA03020049
Status
Active
Exact Mass
Calculate m/z
350.209325
Formula
C20H30O5
Abbrev
FA 20:5;O3
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]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
CZWPUWRHQBAXJS-PABROBRYSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1
SMILES (Click to copy)
OCCCCC/C=C\CC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O)=O

References

Other Databases

HMDB ID
HMDB0012552
PubChem CID
53481459

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 382.67
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.91
Molar Refractivity 100.23

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Created at
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Updated at
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