Structure Database (LMSD)

Common Name
12-oxo-20-dihydroxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5,20,20-trihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Synonyms
LM ID
LMFA03020048
Formula
C20H30O6
Exact Mass
Calculate m/z
366.20424
Sum Composition
FA 20:5;O4
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]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
SBSLZLBZGOASJL-NZXMSVEXSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18-19,22-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1
SMILES (Click to copy)
OC(CCCC/C=C\CC(/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O)=O)O

Other Databases

HMDB ID
HMDB0012551
CHEBI ID
175707
PubChem CID
53481458

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 391.46
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.23
Molar Refractivity 101.40

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Created at
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Updated at
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