Structure Database (LMSD)

Common Name
22-Docosanolide
Systematic Name
22-Docosanolide
Synonyms
LM ID
LMFA07040059
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 esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halictidae (#77572)
Insecta (#50557)
Macrocyclic lactones and isopentenyl esters in the Dufour's gland secretion of halictine bees (Hymenoptera: Halictidae).,
J Chem Ecol, 1981
Pubmed ID: 24420478

String Representations

InChiKey (Click to copy)
JVNNUYHKIWNNOR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H42O2/c23-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-24-22/h1-21H2
SMILES (Click to copy)
C1(OCCCCCCCCCCCCCCCCCCCCC1)=O

Other Databases

CHEBI ID
180030
PubChem CID
22715389

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 391.74
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.63
Molar Refractivity 103.79

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Created at
-
Updated at
28th Jun 2021