Structure Database (LMSD)

Common Name
WE 8:1(6)(3Me,7Me)/8:1(6)(3Me,7Me)
Systematic Name
3,7-Dimethyl-6-octenyl 3,7-dimethyl-6-octenoate
Synonyms
  • WE(8:1(6)(3Me,7Me)/8:1(6)(3Me,7Me))
LM ID
LMFA07010608
Formula
C20H40O2
Exact Mass
Calculate m/z
312.302831
Sum Composition
WE 20:0
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]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vespa crabro (#7445)
Insecta (#50557)
Role of cuticular lipids in nestmate recognition of the European hornet Vespa crabro L. (Hymenoptera, Vespidae),
Insectes Sociaux, 1998

String Representations

InChiKey (Click to copy)
RPMDAXIWRPPCBN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h16-19H,7-15H2,1-6H3
SMILES (Click to copy)
O=C(CC(C)CCCC(C)C)OCCC(C)CCCC(C)C

Other Databases

CHEBI ID
179713
PubChem CID
13346428

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.52
Molar Refractivity 96.39

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Created at
-
Updated at
22nd Jan 2025