Structure Database (LMSD)

Common Name
12-OxoOME(9E)
Systematic Name
12-oxo-9E-octadecenoic acid
Synonyms
LM ID
LMFA02000267
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
QHEOVCWNVASAFS-FMIVXFBMSA-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/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+
SMILES (Click to copy)
C(CCCCCCC/C=C/CC(=O)CCCCCC)(=O)O

Other Databases

LIPIDAT ID
6011
PubChem CID
5312912

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.29
Molar Refractivity 87.48

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Created at
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Updated at
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