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
Main
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
References
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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