Structure Database (LMSD)

OH O O O O O
Common Name
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Systematic Name
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate
Synonyms
LM ID
LMFA01040054
Formula
C22H36O6
Exact Mass
Calculate m/z
396.25119
Sum Composition
FA 22:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
SGTSZTLPOBUMKG-CXQIITPCSA-N
InChi (Click to copy)
InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3/b12-10+,15-14+
SMILES (Click to copy)
C1(/C=C/CCCCCCCCC(OC)=O)C2OOC(C2)C1/C=C/C(OO)CC

References

Other Databases

LIPIDBANK ID
DFA8070
PubChem CID
5282889

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 409.26
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 6.03
Molar Refractivity 107.77

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Created at
-
Updated at
7th Jun 2022