Structure Database (LMSD)

Common Name
N-(2-methylbutyl)octadeca-2E,4E,8E,10Z,14Z-pentaen-12-ynamide
Systematic Name
octadeca-2E,4E,8E,10Z,14Z-pentaene-12-ynoic acid 2′-methylbutylamide
Synonyms
LM ID
LMFA08020447
Formula
C23H33NO
Exact Mass
Calculate m/z
339.256214
Sum Composition
NA 23:7;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
Heliopsis helianthoides var. scabra (#192637)
Magnoliopsida (#3398)
Identification of endocannabinoid system-modulating N-alkylamides from Heliopsis helianthoides var. scabra and Lepidium meyenii.,
J Nat Prod, 2014
Pubmed ID: 24972328

String Representations

InChiKey (Click to copy)
FYJNQBREUXLQNQ-SIFXGLJMSA-N
InChi (Click to copy)
InChI=1S/C23H33NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22(3)5-2/h7-8,11-14,17-20,22H,4-6,15-16,21H2,1-3H3,(H,24,25)/b8-7-,12-11-,14-13+,18-17+,20-19+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C/C=C\C#C/C=C\CCC)(=O)NCC(C)CC

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 405.13
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.80
Molar Refractivity 110.57

Admin

Created at
20th Dec 2024
Updated at
20th Dec 2024