Structure Database (LMSD)

Common Name
(13E,15E,18Z,20Z)-1-Hydroxypentacosa-13,15,18,20-tetraen-11-yn-4-one 1-acetate
Systematic Name
[(13E,15E,18Z,20Z)-4-oxopentacosa-13,15,18,20-tetraen-11-ynyl] acetate
Synonyms
  • Acetic acid (13E,15E,18Z,20Z)-4-oxo-13,15,18,20-pentacosatetrene-11-ynyl ester
  • 4-oxo-13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate
LM ID
LMFA07011194
Formula
C27H40O3
Exact Mass
Calculate m/z
412.297745
Sum Composition
SFE 27:7;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Crematogaster (#200581)
Insecta (#50557)
(13E,15E,18Z,20Z)-1-Hydroxypentacosa-13,15,18,20-tetraen-11-yn-4-one 1-acetate, from the venom of a Brazilian Crematogaster ant,
Tetrahedron Letts, 1998

String Representations

InChiKey (Click to copy)
MQFYSKCKJUCJJZ-HYPSEFPRSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(29)24-22-25-30-26(2)28/h6-9,11-14H,3-5,10,17-25H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
SMILES (Click to copy)
O(C(=O)C)CCCC(=O)CCCCCCC#C/C=C/C=C/C/C=C\C=C/CCCC

Other Databases

PubChem CID
11486751

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 480.91
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.33
Molar Refractivity 127.54

Admin

Created at
26th Apr 2022
Updated at
6th Jun 2022