Structure Database (LMSD)

Common Name
9Z-octadecen-4R-olide
Systematic Name
9Z-octadecen-4R-olide
Synonyms
LM ID
LMFA07040064
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Janus integer (#1895123)
Insecta (#50557)
Bioactivity, synthesis, and chirality of the sex pheromone of currant stem girdler, Janus integer.,
J Chem Ecol, 2003
Pubmed ID: 14682505

String Representations

InChiKey (Click to copy)
MFJQEKNPFKHQHP-DOOKAGJSSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h9-10,17H,2-8,11-16H2,1H3/b10-9-/t17-/m1/s1
SMILES (Click to copy)
C1(O[C@H](CCCC/C=C\CCCCCCCC)CC1)=O

Other Databases

CHEBI ID
196513
PubChem CID
11323473

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 319.90
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.85
Molar Refractivity 85.23

Admin

Created at
-
Updated at
1st Apr 2022