Structure Database (LMSD)

Common Name
12-oxo-9-octadecynoic acid
Systematic Name
12-oxo-9-octadecynoic acid
Synonyms
  • 9-Octadecynoic acid, 12-oxo-
  • Stearolic acid, 12-oxo-
  • 12-Oxo-9-octadecynoic acid
LM ID
LMFA02000272
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
OWWCANRSILCUCQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-8,10-11,13-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCC#CCC(=O)CCCCCC)(=O)O

Other Databases

LIPIDAT ID
6015
CHEBI ID
165796
PubChem CID
349300

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.73
Molar Refractivity 86.11

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Created at
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Updated at
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