Structure Database (LMSD)

Common Name
13-keto-9Z,11E,15Z-octadecatrienoic acid
Systematic Name
13-keto-9Z,11E,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000028
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;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)
BNMYUQILBYIYOG-JDTPQGGVSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\C(=O)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
192930
PubChem CID
11426350

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.84
Molar Refractivity 87.29

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Created at
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Updated at
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