Structure Database (LMSD)
Common Name
12-oxo-10,11-dihydro-20-COOH-LTB4
Systematic Name
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienedioic acid
Synonyms
LM ID
LMFA03020046
Formula
Exact Mass
Calculate m/z
366.20424
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 12-oxo-10,11-dihydro-20-COOH-LTB4
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)
RYMSXFPLTLWXCK-VJNSNPJLSA-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/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t18-/m0/s1
SMILES (Click to copy)
O[C@@H](/C=C\C=C\CCC(C/C=C\CCCCC(=O)O)=O)CCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
391.46
Topological Polar Surface Area
111.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.94
Molar Refractivity
100.39
Admin
Created at
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Updated at
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