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

Admin

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