Structure Database (LMSD)

Common Name
N-(2-methylpropyl)hexadeca-2E,4E,9Z-trien-12,14-diynamide
Systematic Name
Hexadeca-2E,4E,9Z-trien-12,14-diynoic acid isobutylamide
Synonyms
LM ID
LMFA08020448
Formula
C20H27NO
Exact Mass
Calculate m/z
297.209264
Sum Composition
NA 20:7;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)
SGRIYIPZNBGXKS-PVKYBCDNSA-N
InChi (Click to copy)
InChI=1S/C20H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,14-17,19H,8,11-13,18H2,1-3H3,(H,21,22)/b10-9-,15-14+,17-16+
SMILES (Click to copy)
C(/C=C/C=C/CCC/C=C\CC#CC#CC)(=O)NCC(C)C

Other Databases

PubChem CID
118707906

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 353.23
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.30
Molar Refractivity 95.45

Admin

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