Structure Database (LMSD)

Common Name
SFE 16:2(7Z,11E)/2:0
Systematic Name
7Z,11E-Hexadecadienyl acetate
Synonyms
  • Gossyplure
LM ID
LMFA07010373
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
SFE 18:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pectinophora gossypiella (#13191)
Insecta (#50557)
Clarification of the chemical status of the pink bollworm sex pheromone.,
Science, 1973
Pubmed ID: 17816239

String Representations

InChiKey (Click to copy)
BXJHOKLLMOYSRQ-WFKFFMJQSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6+,11-10-
SMILES (Click to copy)
O(C(=O)C)CCCCCC/C=C\CC/C=C/CCCC

Other Databases

CHEBI ID
196505
PubChem CID
6436029

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 329.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.87
Molar Refractivity 87.25

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Created at
-
Updated at
4th Sep 2024