Structure Database (LMSD)

O O OH
Common Name
Ketoisanic acid
Systematic Name
17-Octadecene-9,11-diynoic acid
Synonyms
  • 8-oxo-17-Octadecene-9,11-diynoic acid
  • 8-Oxooctadeca-17-en-9,11-diynoic acid
  • 8-Oxo-17-octadecen-9,11-diynoic acid
  • 8-Ketooctadeca-17-en-9,11-diynoic acid
  • 8-Keto-17-octadecen-9,11-diynoic acid
LM ID
LMFA01060211
Formula
C18H24O3
Exact Mass
Calculate m/z
288.172545
Sum Composition
FA 18:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SSLASXCMMXZERF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2H,1,3-6,9-10,12-13,15-16H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCC(=O)C#CC#CCCCCC=C)(=O)O

References

Other Databases

PubChem CID
71380416
PlantFA ID
10384

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 327.85
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.73
Molar Refractivity 84.56

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Created at
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Updated at
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