Structure Database (LMSD)

Systematic Name
Undeca-2E,4E-dienoic acid isopentylamide
Synonyms
LM ID
LMFA08020371
Formula
C16H29NO
Exact Mass
Calculate m/z
251.224914
Sum Composition
NA 16:2
Status
Curated
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)
JXRNPMNUDCFGIM-HULFFUFUSA-N
InChi (Click to copy)
InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-16(18)17-14-13-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3,(H,17,18)/b10-9+,12-11+
SMILES (Click to copy)
C(/C=C/C=C/CCCCCC)(=O)NCCC(C)C

Other Databases

PubChem CID
171118624

Calculated Physicochemical Properties

Heavy Atoms 18
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 297.23
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.52
Molar Refractivity 79.99

Admin

Created at
25th Oct 2021
Updated at
22nd Nov 2023