Structure Database (LMSD)

Common Name
WE 4:1(3E)(3Me)/16:0
Systematic Name
3-Methyl-3-butenyl hexadecanoate
Synonyms
  • WE(4:1(3E)(3Me)/16:0)
LM ID
LMFA07010635
Formula
C21H40O2
Exact Mass
Calculate m/z
324.302831
Sum Composition
WE 21:1
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)
ZYMJMSWGXGHNKM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCC)OCCC(C)=C

Other Databases

CHEBI ID
184168
PubChem CID
56936015

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 384.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.26
Molar Refractivity 101.19

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Created at
-
Updated at
14th Feb 2025