Structure Database (LMSD)

O O O
Common Name
SFE 8:1(6E)(8-oxo,3Me,7Me)/2:0
Systematic Name
8-oxo-3,7-Dimethyl-6E-octenyl acetate
Synonyms
  • (E)-8-oxocitronellyl acetate
  • SFE (8:1(6E)(8-oxo,3Me,7Me)/2:0)
LM ID
LMFA07010190
Formula
C12H20O3
Exact Mass
Calculate m/z
212.141245
Sum Composition
SFE 12:2;O
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)
HEUSWAZSUJSVCG-IZZDOVSWSA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6,9-10H,4-5,7-8H2,1-3H3/b11-6+
SMILES (Click to copy)
O(C(=O)C)CCC(C)CC/C=C(\C)/C=O

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Creophilus maxillosus (#623683)
Insecta (#50557)
Chemical defense of a rove beetle (Creophilus maxillosus).,
J Chem Ecol, 1983
Pubmed ID: 24408628

Other Databases

CHEBI ID
180009
PubChem CID
11264314

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 234.61
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.79
Molar Refractivity 59.96

Admin

Created at
-
Updated at
3rd Aug 2023