Structure Database (LMSD)

Common Name
WE 14:0(6Me,10Me,13Me)/4:0(3Me)
Systematic Name
6,10,13-Trimethyltetradecyl 3-methylbutanoate
Synonyms
  • WE(14:0(6Me,10Me,13Me)/4:0(3Me))
  • 6,10,13-Trimethyltetradecyl 14-isovalerate
LM ID
LMFA07010549
Formula
C22H44O2
Exact Mass
Calculate m/z
340.334131
Sum Composition
WE 22:0
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
Perillus bioculatus (#336657)
Insecta (#50557)
Identification of male-specific exocrine secretions from predatory stink bugs (Hemiptera, pentatomidae),
Insect Biochem Phyiol, 1986

String Representations

InChiKey (Click to copy)
APHRWGIGLRUJLA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-18(2)14-15-21(6)13-10-12-20(5)11-8-7-9-16-24-22(23)17-19(3)4/h18-21H,7-17H2,1-6H3
SMILES (Click to copy)
O=C(CC(C)C)OCCCCCC(C)CCCC(C)CCC(C)C

Other Databases

CHEBI ID
196299
PubChem CID
545664

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.30
Molar Refractivity 105.62

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Created at
-
Updated at
9th Dec 2024