Structure Database (LMSD)

Common Name
WE 8:1(6E)(3Me,7Me)/8:2(2,6)(3Me,7Me)
Systematic Name
(E)-3,7-Dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate
Synonyms
  • WE(8:1(6E)(3Me,7Me)/8:2(2,6)(3Me,7Me))
LM ID
LMFA07010609
Formula
C20H38O2
Exact Mass
Calculate m/z
310.287181
Sum Composition
WE 20:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panurginus (#446227)
Insecta (#50557)
Exocrine secretions of bees V. Terpenoid esters in the Dufour's secretions ofPanurginus bees (Hymenoptera: Andrenidae).,
J Chem Ecol, 1983
Pubmed ID: 24407346

String Representations

InChiKey (Click to copy)
BKDMRKWDXFGRBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9,17-19H,7-8,10-15H2,1-6H3
SMILES (Click to copy)
O=C(CC(C)CCCC(C)C)OCCC(C)CC/C=C(\C)/C

Other Databases

CHEBI ID
180267
PubChem CID
56936011

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.44
Molar Refractivity 96.37

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Created at
-
Updated at
20th Jan 2025