Structure Database (LMSD)

Common Name
Isanolic acid
Systematic Name
8-hydroxy-17-octadecene-9,11-diynoic acid
Synonyms
  • 17-Octadecene-9,11-diynoic acid, 8-hydroxy-
LM ID
LMFA02000200
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]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ongokea gore (#350425)
Magnoliopsida (#3398)
Fatty acids. Part XII. The acetylenic acids of isano (boleko) oil,
J Chem Soc, 1963
Pubmed ID: 350425

String Representations

InChiKey (Click to copy)
KWLVIGJGNBJKPA-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/h2,17,19H,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

Other Databases

LIPIDAT ID
4841
CHEBI ID
173157
PubChem CID
5312840
PlantFA ID
10286

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 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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