Structure Database (LMSD)

Common Name
13-Oxo-9,11-tridecadienoic acid
Systematic Name
13-oxo-9E,11E-tridecadienoic acid
Synonyms
LM ID
LMFA01060202
Formula
C13H20O3
Exact Mass
Calculate m/z
224.141245
Sum Composition
FA 13:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
XHDHWGKEDVWKAN-ONNLMXTPSA-N
InChi (Click to copy)
InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+
SMILES (Click to copy)
C(=O)/C=C/C=C/CCCCCCCC(=O)O

Other Databases

HMDB ID
HMDB0034564
CHEBI ID
169546
PubChem CID
11106999

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 249.27
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.11
Molar Refractivity 64.30

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Updated at
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