Structure Database (LMSD)

N H O
Common Name
Pellitorine
Systematic Name
Deca-2E,4E-dienoic acid isobutylamide
Synonyms
LM ID
LMFA08020365
Formula
C14H25NO
Exact Mass
Calculate m/z
223.193614
Sum Composition
NA 14:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

String Representations

InChiKey (Click to copy)
MAGQQZHFHJDIRE-BNFZFUHLSA-N
InChi (Click to copy)
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
SMILES (Click to copy)
C(/C=C/C=C/CCCCC)(=O)NCC(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Achillea ptarmica (#133233)
Magnoliopsida (#3398)
Antiprotozoal activity of Achillea ptarmica (Asteraceae) and its main alkamide constituents.,
Molecules, 2014
Pubmed ID: 24853616

Other Databases

CHEBI ID
69686
PubChem CID
5318516

Calculated Physicochemical Properties

Heavy Atoms 16
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 262.63
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.74
Molar Refractivity 70.76

Admin

Created at
21st Oct 2021
Updated at
21st Oct 2021