Structure Database (LMSD)
Common Name
12-Oxo-20-carboxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid
Synonyms
LM ID
LMFA03020047
Formula
Exact Mass
Calculate m/z
364.18859
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 12-Oxo-20-carboxy-leukotriene B4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
VLMCDTMNMDDMLC-NZXMSVEXSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/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/h2,4-8,12-13,18,22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1
SMILES (Click to copy)
O[C@@H](/C=C\C=C\C=C\C(C/C=C\CCCCC(=O)O)=O)CCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
388.82
Topological Polar Surface Area
111.90
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
3.72
Molar Refractivity
100.29
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Created at
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Updated at
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