Structure Database (LMSD)
Common Name
15S-HpEDE
Systematic Name
15S-hydroperoxy-11Z,13E-eicosadienoic acid
Synonyms
LM ID
LMFA01040030
Formula
Exact Mass
Calculate m/z
340.26136
Sum Composition
Status
Active
3D model of 15S-HpEDE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KEXNVBSLXJLOPR-XMSPSUPSSA-N
InChi (Click to copy)
InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b11-9-,17-14+/t19-/m0/s1
SMILES (Click to copy)
C(/C=C\C=C\[C@@H](OO)CCCCC)CCCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
381.80
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.59
Molar Refractivity
99.49
Admin
Created at
-
Updated at
-