Structure Database (LMSD)

Common Name
8E,10E-Octadecadien-12-ynoic acid
Systematic Name
8E,10E-Octadecadien-12-ynoic acid
Synonyms
  • 8,10-Octadecadien-12-ynoic acid, (8E,10E)-
  • Octadeca-8t,10t-dien-12-ynoic acid
  • 8t,10t-Octadecadiene-12-ynoic acid
  • 8t,10t-Octadecadien-12-ynoic acid
LM ID
LMFA01031051
Formula
C18H28O2
Exact Mass
Calculate m/z
276.20893
Sum Composition
FA 18:4
Status
Active
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]
Octadecanoids [FA02]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tanacetum corymbosum (#127994)
Magnoliopsida (#3398)
Tanacetum (Chrysanthemum) corymbosum seed oil--a rich source of a novel conjugated acetylenic acid.,
Lipids, 1998
Pubmed ID: 9688176

String Representations

InChiKey (Click to copy)
DTTMENSUKKOUKN-BNFZFUHLSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-11H,2-5,12-17H2,1H3,(H,19,20)/b9-8+,11-10+
SMILES (Click to copy)
C(CCCCCC/C=C/C=C/C#CCCCCC)(=O)O

Other Databases

PubChem CID
9814179
PlantFA ID
10341

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 324.34
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.11
Molar Refractivity 85.54

Admin

Created at
-
Updated at
25th Apr 2022