Structure Database (LMSD)

Common Name
WE 18:0/4:0(2Me)
Systematic Name
octadecyl 2-methyl-butanoate
Synonyms
  • WE(18:0/4:0(2Me))
LM ID
LMFA07010510
Formula
C23H46O2
Exact Mass
Calculate m/z
354.349781
Sum Composition
WE 23:0
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]

Biological Context

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Staphylinidae (#29026)
Insecta (#50557)
The defensive secretion of omaliinae and proteininae (Coleoptera: Staphylinidae): Its chemistry, biological and taxonomic significance,
Biochem Syst Ecol, 1991

String Representations

InChiKey (Click to copy)
FMLBCRIMQVKRJY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2/h22H,4-21H2,1-3H3
SMILES (Click to copy)
O=C(C(C)CC)OCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
56935978

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 421.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 8.12
Molar Refractivity 110.45

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Created at
-
Updated at
21st Jan 2025