Structure Database (LMSD)

Systematic Name
N-isobutyl-2E,4E,12E-tetradecatrien-8,10-diynamide
Synonyms
LM ID
LMFA08020349
Formula
C18H23NO
Exact Mass
Calculate m/z
269.177964
Sum Composition
NA 18:7
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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chrysanthemum x morifolium (#41568)
Magnoliopsida (#3398)
Isobutylamides of unsaturated fatty acids from Chrysanthemum morifolium associated with host-plant resistance against the western flower thrips.,
J Nat Prod, 2003
Pubmed ID: 14510603

String Representations

InChiKey (Click to copy)
GUJXDSIRNUISDE-CTAVSSKASA-N
InChi (Click to copy)
InChI=1S/C18H23NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-5,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,13-12+,15-14+
SMILES (Click to copy)
C(/C=C/C=C/CCC#CC#C/C=C/C)(=O)NCC(C)C

Other Databases

PubChem CID
14427417

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 318.63
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.52
Molar Refractivity 86.22

Admin

Created at
21st Jul 2021
Updated at
21st Jul 2021