Structure Database (LMSD)

Common Name
SFE 16:3(2E,6E,11Z)/2:0
Systematic Name
4E,6E,11Z-Hexadecatrienyl acetate
Synonyms
LM ID
LMFA07010354
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
SFE 18:3
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
Samia ricini (#63990)
Insecta (#50557)
Pheromones, 71. Identification and synthesis of female sex pheromone of eri-silkworm, Samia cynthia ricini (lepidoptera: saturniidae),
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
OBUFHUJYTJTQRE-NJBFDSBMSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3/b7-6-,12-11+,14-13+
SMILES (Click to copy)
O(C(=O)C)CCC/C=C/C=C/CCC/C=C\CCCC

Other Databases

CHEBI ID
180168
PubChem CID
15024650

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.64
Molar Refractivity 87.15

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Created at
-
Updated at
3rd Sep 2024