Structure Database (LMSD)

Common Name
8,9-Z-dehydropellitorine
Systematic Name
Deca-2E,4E,8Z-trienoic acid isobutylamide
Synonyms
LM ID
LMFA08020366
Formula
C14H23NO
Exact Mass
Calculate m/z
221.177964
Sum Composition
NA 14:3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

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

String Representations

InChiKey (Click to copy)
OCUXKVCDBHKIIP-QYHQRLDKSA-N
InChi (Click to copy)
InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16)/b5-4-,9-8+,11-10+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C\C)(=O)NCC(C)C

Other Databases

PubChem CID
14427412

Calculated Physicochemical Properties

Heavy Atoms 16
Rings
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 259.99
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.51
Molar Refractivity 70.67

Admin

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