Structure Database (LMSD)
Common Name
12-Oxo-20-trihydroxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Synonyms
LM ID
LMFA03020050
Formula
Exact Mass
Calculate m/z
382.199155
Sum Composition
Status
Active
3D model of 12-Oxo-20-trihydroxy-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)
QVZXILIWUPKGPA-CWJNPFRJSA-N
InChi (Click to copy)
InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,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)=O)CCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
400.25
Topological Polar Surface Area
135.29
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
2.55
Molar Refractivity
102.56
Admin
Created at
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Updated at
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