Structure Database (LMSD)

Common Name
8-oxo-9,11-octadecadiynoic acid
Systematic Name
8-oxo-9,11-octadecadiynoic acid
Synonyms
  • 9,11-Octadecadiynoic acid, 8-oxo-
LM ID
LMFA02000271
Formula
C18H26O3
Exact Mass
Calculate m/z
290.188195
Sum Composition
FA 18:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
MNEYSZJSCYXZQM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCC(=O)C#CC#CCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5995
CHEBI ID
192956
PubChem CID
5312942
PlantFA ID
10382

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 330.49
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.96
Molar Refractivity 84.66

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Created at
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Updated at
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