Structure Database (LMSD)

Common Name
12S-hydroxy-9-octadecynoic acid
Systematic Name
12S-hydroxy-9-octadecynoic acid
Synonyms
  • 9-Octadecynoic acid, 12-hydroxy-, (S)-
LM ID
LMFA02000218
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;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]

String Representations

InChiKey (Click to copy)
WLIGEPWCQYIUNZ-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCC#CC[C@@H](O)CCCCCC)(=O)O

Other Databases

LIPIDAT ID
4870
CHEBI ID
188207
PubChem CID
5312858

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.81
Molar Refractivity 87.63

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Created at
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Updated at
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