Structure Database (LMSD)

Common Name
11E,17-Octadecadien-9-ynoic acid
Systematic Name
11E,17-Octadecadien-9-ynoic acid
Synonyms
  • 11,17-Octadecadien-9-ynoic acid, (E)-
  • trans-11,17-Octadecadien-9-ynoic acid
  • E-11,17-Octadecadien-9-ynoic acid
  • Octadeca-11t,17-dien-9-ynoic acid
LM ID
LMFA01031088
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
Pyrularia pubera (#3960)
Magnoliopsida (#3398)
Acetylenic fatty acids of Pyrularia pubera seed oil,
J. Chem. Soc. C, 1968

String Representations

InChiKey (Click to copy)
PVLHKMGYBLUVEL-BQYQJAHWSA-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/h2,7-8H,1,3-6,11-17H2,(H,19,20)/b8-7+
SMILES (Click to copy)
C(CCCCCCCC#C/C=C/CCCCC=C)(=O)O

Other Databases

CHEBI ID
189037
PubChem CID
101677277
PlantFA ID
10459

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
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