Structure Database (LMSD)

Common Name
8-Oxo-10,12-octadecadiynoic acid
Systematic Name
8-Oxo-10,12-octadecadiynoic acid
Synonyms
  • 8-Oxo-10,12-octadecadiynoic acid
  • 8-Oxo-10,12-octadecadiinsaeure
  • 8-Keto-10,12-octadecadiynoic acid
  • 8-Oxooctadeca-10,12-diynoic acid
LM ID
LMFA01060210
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]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
ROWUUKHITMKKTC-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/h2-5,9-10,12-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCC(=O)CC#CC#CCCCCC)(=O)O

Other Databases

CHEBI ID
187750
PubChem CID
131839784
PlantFA ID
10438

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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