Structure Database (LMSD)

Common Name
Bolekolic acid
Systematic Name
8-Hydroxy-13E-octadecen-9,11-diynoic acid
Synonyms
  • 8-Hydroxy-E-13-octadecen-9,11-diynoic acid
  • 8-Hydroxy-E-13-octadecen-9,11-diinsaeure
  • 8-Hydroxyoctadec-13t-en-9,11-diynoic acid
  • 8-Hydroxyoctadec-13t-en-9,11-diinsaeure
  • 8-Hydroxyoctadeca-13t-en-10,12-diynoic acid
  • 8-Hydroxyoctadeca-13t-en-10,12-diinsaeure
  • 8-Hydroxy-13t-octadecen-10,12-diynoic acid
  • 8-Hydroxy-13t-octadecen-10,12-diinsaeure
LM ID
LMFA01031027
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
BFYLXOBBDBQUMB-AATRIKPKSA-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/h5-6,17,19H,2-4,9-10,12-13,15-16H2,1H3,(H,20,21)/b6-5+
SMILES (Click to copy)
C(CCCCCCC(O)C#CC#C/C=C/CCCC)(=O)O

Other Databases

CHEBI ID
187244
PubChem CID
131839741

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 330.49
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.81
Molar Refractivity 86.07

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Created at
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Updated at
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