Structure Database (LMSD)

O O
Common Name
Nematoil
Systematic Name
Triaconta-7Z,15Z,18Z,21Z,24Z,27Z-hexaenyl triaconta-7Z,15Z,18Z,21Z,24Z,27Z-hexaenoate
Synonyms
  • WE 30:6(7Z,15Z,18Z,21Z,24Z,27Z)/30:6(7Z,15Z,18Z,21Z,24Z,27Z)
LM ID
LMFA07011180
Formula
C60H96O2
Exact Mass
Calculate m/z
848.74103
Sum Composition
WE 60:12
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
MHFKTGYHYBAKEX-XTJPNONLSA-N
InChi (Click to copy)
InChI=1S/C60H96O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-60(61)58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,45-48H,3-4,9-10,15-16,21-22,27-28,33-44,49-59H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,47-45-,48-46-
SMILES (Click to copy)
O(C(CCCCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CCCCCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pristionchus pacificus (#54126)
Chromadorea (#119089)
A wax ester promotes collective host finding in the nematode Pristionchus pacificus.,
Nat Chem Biol, 2014
Pubmed ID: 24584102

Other Databases

PubChem CID
72725681

Calculated Physicochemical Properties

Heavy Atoms 62
Rings
Aromatic Rings
Rotatable Bonds 46
Van der Waals Molecular Volume 1029.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 20.01
Molar Refractivity 280.22

Admin

Created at
23rd Sep 2021
Updated at
13th Jun 2023