Structure Database (LMSD)

Common Name
9Z-docosenoic acid
Systematic Name
9Z-docosenoic acid
Synonyms
  • C22:1n-13
  • 22:1(9Z)
LM ID
LMFA01030911
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 are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Siphonaria denticulata (#190183)
Gastropoda (#6448)
Identification and total synthesis of novel fatty acids from the Siphonarid limpet Siphonaria denticulata.,
J Nat Prod, 2001
Pubmed ID: 11720525
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)
IABRXGNOPGPXAW-YPKPFQOOSA-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/h13-14H,2-12,15-21H2,1H3,(H,23,24)/b14-13-
SMILES (Click to copy)
C(CCCCCCC/C=C\CCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
180031
PubChem CID
13767089

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

Admin

Created at
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Updated at
7th Nov 2023