Structure Database (LMSD)

Common Name
Heisteric acid
Systematic Name
7Z,11E-Octadecadien-9-ynoic acid
Synonyms
  • 7,11-Octadecadien-9-ynoic acid, (7Z,11E)-
  • 7,11-Octadecadien-9-ynoic acid, (E,Z)-
LM ID
LMFA01031067
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
Heisteria silvianii (#1472312)
Magnoliopsida (#3398)
Analysis of the seed oil of Heisteria silvanii (Olacaceae)--a rich source of a novel C18 acetylenic fatty acid.,
Lipids, 1997
Pubmed ID: 9397405

String Representations

InChiKey (Click to copy)
IOWMGGBYHCCEJN-MDFXNHGISA-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/h7-8,11-12H,2-6,13-17H2,1H3,(H,19,20)/b8-7+,12-11-
SMILES (Click to copy)
C(CCCCC/C=C\C#C/C=C/CCCCCC)(=O)O

Other Databases

PubChem CID
102095959
PlantFA ID
10453

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

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Created at
-
Updated at
25th Apr 2022