Structure Database (LMSD)
Common Name
11S-HpODE
Systematic Name
11S-hydroperoxy-9Z,12Z-octadecadienoic acid
Synonyms
- (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid
- 11-HpODE
LM ID
LMFA02000115
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
3D model of 11S-HpODE
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)
PLWDMWAXENHPLY-PDBSFCERSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\[C@@H](OO)/C=C\CCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.81
Molar Refractivity
90.25
Admin
Created at
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Updated at
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