Structure Database (LMSD)

HO O O O O O
Common Name
methyl 11-(3,5-epidioxy-2-ethyl-cyclopentyl)-9-hydroperoxy-10-undecenoate
Systematic Name
methyl 11-(3,5-epidioxy-2-ethyl-cyclopentyl)-9-hydroperoxy-10-undecenoate
Synonyms
LM ID
LMFA01040053
Formula
C19H32O6
Exact Mass
Calculate m/z
356.21989
Sum Composition
FA 19:3;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]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
MJUWCOUUJKOCJT-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C19H32O6/c1-3-15-16(18-13-17(15)24-25-18)12-11-14(23-21)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3/b12-11+
SMILES (Click to copy)
C1(/C=C/C(OO)CCCCCCCC(OC)=O)C2OOC(C2)C1CC

References

Other Databases

LIPIDBANK ID
DFA8069
PubChem CID
5282888

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 360.00
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.08
Molar Refractivity 94.01

Admin

Created at
-
Updated at
7th Jun 2022