Structure Database (LMSD)

Common Name
cis-cetoleic acid
Systematic Name
11Z-docosenoic acid
Synonyms
  • cis-11-docosenoic acid
  • C22:1n-11
LM ID
LMFA01030088
Formula
C22H42O2
Exact Mass
Calculate m/z
338.31848
Sum Composition
FA 22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hippoglossoides dubius (#235072)
Actinopteri (#186623)
Gas chromatographic separation of docosenoic acid positional isomers on an SLB-IL100 ionic liquid column.,
J Oleo Sci, 2012
Pubmed ID: 22864512

String Representations

InChiKey (Click to copy)
KJDZDTDNIULJBE-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-
SMILES (Click to copy)
C(/C=C\CCCCCCCCCC(=O)O)CCCCCCCCC

Other Databases

HMDB ID
HMDB0002884
CHEBI ID
32428
LIPIDBANK ID
DFA0127
PubChem CID
5282771
PlantFA ID
10149
Cayman ID
34582

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 401.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.67
Molar Refractivity 105.56

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Created at
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Updated at
7th Nov 2023