Structure Database (LMSD)

Common Name
9-hydroxy-10E,14Z-octadecadien-12-ynoic acid
Systematic Name
9-hydroxy-10E,14Z-octadecadien-12-ynoic acid
Synonyms
  • Acetylenic acids
  • 10,14-Octadecadien-12-ynoic acid, 9-hydroxy-, (E,Z)-
LM ID
LMFA02000192
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Curated
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]

String Representations

InChiKey (Click to copy)
DFVZVNJGUDAZDP-UZWKOAOVSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+
SMILES (Click to copy)
C(CCCCCCCC(O)/C=C/C#C/C=C\CCC)(=O)O

Other Databases

LIPIDAT ID
4804
CHEBI ID
187091
PubChem CID
5312835

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.36
Molar Refractivity 87.44

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Created at
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Updated at
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