Structure Database (LMSD)

Common Name
9,10-dehydropellitorine
Systematic Name
Deca-2E,4E,9-trienoic acid isobutylamide
Synonyms
LM ID
LMFA08020364
Formula
C14H23NO
Exact Mass
Calculate m/z
221.177964
Sum Composition
NA 14:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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
Anacyclus pyrethrum (#159698)
Magnoliopsida (#3398)
Alkamides from Anacyclus pyrethrum L. and Their in Vitro Antiprotozoal Activity.,
Molecules, 2017
Pubmed ID: 28498323

String Representations

InChiKey (Click to copy)
OBMHOOZXZMQKRR-BNFZFUHLSA-N
InChi (Click to copy)
InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4,8-11,13H,1,5-7,12H2,2-3H3,(H,15,16)/b9-8+,11-10+
SMILES (Click to copy)
C(/C=C/C=C/CCCC=C)(=O)NCC(C)C

Other Databases

PubChem CID
171119155

Calculated Physicochemical Properties

Heavy Atoms 16
Rings
Aromatic Rings
Rotatable Bonds 8
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
20th Oct 2021
Updated at
20th Oct 2021