Structure Database (LMSD)

Common Name
3-Methyl-3-butenyl docosanoate
Systematic Name
3-Methyl-3-butenyl docosanoate
Synonyms
  • WE(4:1(3E)(3Me)/22:0)
LM ID
LMFA07010638
Formula
C27H52O2
Exact Mass
Calculate m/z
408.396731
Sum Composition
WE 27:1
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halictidae (#77572)
Insecta (#50557)
Macrocyclic lactones and isopentenyl esters in the Dufour's gland secretion of halictine bees (Hymenoptera: Halictidae).,
J Chem Ecol, 1981
Pubmed ID: 24420478

String Representations

InChiKey (Click to copy)
WUWPRSKUZSQABB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-25-24-26(2)3/h2,4-25H2,1,3H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCC)OCCC(C)=C

Other Databases

PubChem CID
56936018

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 487.96
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 9.60
Molar Refractivity 128.89

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Created at
-
Updated at
21st Jan 2025