Structure Database (LMSD)

Common Name
N-(2-methylpropyl)octadeca-2E,4E,8E,10Z,14Z-pentaen-12-ynamide
Systematic Name
Octadeca-2E,4E,8E,10Z,14Z-pentaene-12-ynoic acid isobutylamide
Synonyms
LM ID
LMFA08020446
Formula
C22H31NO
Exact Mass
Calculate m/z
325.240564
Sum Composition
NA 22:7;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)
UZBWCKBPXRODJT-UFDOCAHHSA-N
InChi (Click to copy)
InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C/C=C\C#C/C=C\CCC)(=O)NCC(C)C

Other Databases

PubChem CID
118707905

Calculated Physicochemical Properties

Heavy Atoms 24
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 387.83
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.41
Molar Refractivity 105.96

Admin

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