Structure Database (LMSD)

Common Name
SFE 22:4(7Z,13Z,16Z,19Z)/3:0(3Me)
Systematic Name
7Z,13Z,16Z,19Z-docosatetraenyl isobutyrate
Synonyms
LM ID
LMFA07100018
Formula
C27H46O2
Exact Mass
Calculate m/z
402.349781
Sum Composition
SFE 27:4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euproctis chrysorrhoea (#987934)
Insecta (#50557)
Identification of the Sex Attractant Pheromone of the Browntail Moth, Euproctis similis (FUESSLY) (Lepidoptera: Lymantriidae),
Appl Entomol Zool, 1994

String Representations

InChiKey (Click to copy)
YFNHMIOKCLHUPG-LYBCEPMBSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28)25-26(2)3/h5-6,8-9,11-12,17-18,26H,4,7,10,13-16,19-25H2,1-3H3/b6-5-,9-8-,12-11-,18-17-
SMILES (Click to copy)
C(CCCCC/C=C\CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC(C)C

Calculated Physicochemical Properties

Heavy Atoms 29
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 480.04
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 8.79
Molar Refractivity 128.54

Admin

Created at
20th Jan 2025
Updated at
20th Jan 2025