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
Formula
Exact Mass
Calculate m/z
350.209325
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 12-Oxo-20-hydroxy-leukotriene B4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
Admin
Created at
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Updated at
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