Structure Database (LMSD)

Common Name
12-oxo-dodeca-5,8,10-trienoic acid
Systematic Name
12-oxo-dodeca-(5Z,8Z,10E)-trienoic acid
Synonyms
LM ID
LMFA01060222
Formula
C12H16O3
Exact Mass
Calculate m/z
208.109945
Sum Composition
FA 12:4;O
Status
Active
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]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physcomitrium patens (#3218)
Bryopsida (#3214)
Biosynthesis of oxylipins in non-mammals.,
Prog Lipid Res, 2009
Pubmed ID: 19268690

String Representations

InChiKey (Click to copy)
ZRIOISYGDYRQIK-RHYRGYLPSA-N
InChi (Click to copy)
InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15)/b4-2-,5-3-,9-7+
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C=C\C=O)(=O)O

Other Databases

CHEBI ID
193314
PubChem CID
10081783

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 229.33
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.50
Molar Refractivity 59.59

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Updated at
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