Structure Database (LMSD)

Common Name
11E,13E-octadecadien-9-ynoic acid
Systematic Name
11E,13E-octadecadien-9-ynoic acid
Synonyms
  • Acetylenic acids
  • 11,13-Octadecadien-9-ynoic acid, (E,E)-
LM ID
LMFA01030511
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

String Representations

InChiKey (Click to copy)
ONYHYSLZNLJFHX-BSWSSELBSA-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/h5-8H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+
SMILES (Click to copy)
C(CCCCCCCC#C/C=C/C=C/CCCC)(=O)O

Other Databases

LIPIDAT ID
5605
PubChem CID
5312641

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 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.11
Molar Refractivity 85.54

Admin

Created at
-
Updated at
25th Apr 2022