Structure Database (LMSD)

OH O O
Common Name
9-OxoODE
Systematic Name
9-oxo-10,12-octadecadienoic acid
Synonyms
LM ID
LMFA02000251
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

Main

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)
LUZSWWYKKLTDHU-SIGMCMEVSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
SMILES (Click to copy)
C(=C/C=C/CCCCC)\C(=O)CCCCCCCC(=O)O

References

Other Databases

CHEBI ID
72843
PubChem CID
5283011
PlantFA ID
10491
Cayman ID
10685

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.06
Molar Refractivity 87.38

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Created at
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Updated at
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