Structure Database (LMSD)
Common Name
20-Oxo-leukotriene E4
Systematic Name
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
Synonyms
3D model of 20-Oxo-leukotriene E4
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)
DXFWBOQUFGDWDP-CMJQBAFXSA-N
InChi (Click to copy)
InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
SMILES (Click to copy)
C(/C/C=C\CCCCC=O)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
470.23
Topological Polar Surface Area
137.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
4.63
Molar Refractivity
127.09
Admin
Created at
-
Updated at
21st Jan 2022