Structure Database (LMSD)

Common Name
(E,E)-farnesyl octanoate
Systematic Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl octanoate
Synonyms
  • WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/8:0)
LM ID
LMFA07010547
Formula
C23H40O2
Exact Mass
Calculate m/z
348.302831
Sum Composition
WE 23:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Andrena reflexa (#205248)
Insecta (#50557)
Chemistry of the Dufour's gland secretions of North American andrenid bees (Hymenoptera: Andrenidae),
J Chem Ecol, 1981
Myocastor coypus (#10157)
Mammalia (#40674)
Characterization of (E,E)-farnesol and its fatty acid esters from anal scent glands of nutria (Myocastor coypus) by gas chromatography-mass spectrometry and gas chromatography-infrared spectrometry.,
J Chromatogr A, 2007
Pubmed ID: 17709112

String Representations

InChiKey (Click to copy)
HHSVAJNBWYMLPB-QMEDZHDISA-N
InChi (Click to copy)
InChI=1S/C23H40O2/c1-6-7-8-9-10-17-23(24)25-19-18-22(5)16-12-15-21(4)14-11-13-20(2)3/h13,15,18H,6-12,14,16-17,19H2,1-5H3/b21-15+,22-18+
SMILES (Click to copy)
O=C(CCCCCCC)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

CHEBI ID
168576
PubChem CID
5352773

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 413.48
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.59
Molar Refractivity 110.24

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Created at
-
Updated at
13th Dec 2024