Structure Database (LMSD)

O O
Common Name
SFE 12:3(7E,9Z,11)/2:0
Systematic Name
7E,9Z,11-Dodecatrienyl acetate
Synonyms
  • SFE(12:3(7E,9Z,11)/2:0)
LM ID
LMFA07010238
Formula
C14H22O2
Exact Mass
Calculate m/z
222.16198
Sum Composition
SFE 14:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
MJZHEIHTZZJYOP-SCFJQAPRSA-N
InChi (Click to copy)
InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-7H,1,8-13H2,2H3/b5-4-,7-6+
SMILES (Click to copy)
O(C(=O)C)CCCCCC/C=C/C=C\C=C

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lobesia botrana (#209534)
Insecta (#50557)
New pheromone components of the grapevine moth Lobesia botrana.,
J Chem Ecol, 2005
Pubmed ID: 16365714

Other Databases

CHEBI ID
180066
PubChem CID
44256532

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 257.78
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.08
Molar Refractivity 68.69

Admin

Created at
-
Updated at
7th Jul 2023