Structure Database (LMSD)

Common Name
17-octadecen-9-ynoic acid
Systematic Name
17-octadecen-9-ynoic acid
Synonyms
  • Acetylenic acids
  • 17-Octadecen-9-ynoic acid
LM ID
LMFA01030562
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
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

String Representations

InChiKey (Click to copy)
JSDJDUFIGGRVBJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-8,11-17H2,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCC#CCCCCCCC=C)(=O)O

Other Databases

LIPIDAT ID
5795
CHEBI ID
173143
PubChem CID
5312690
PlantFA ID
10464

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

Admin

Created at
-
Updated at
25th Apr 2022