Structure Database (LMSD)

Common Name
N-(2E,4E,10E,12Z-tetradecatetraen-8-yn-oyl) isobutylamine
Systematic Name
N-(2E,4E,10E,12Z-tetradecatetraen-8-yn-oyl) isobutylamine
Synonyms
  • N-isobutyltetradeca-2E,4E,10E,12Z-tetraen-8-ynamide
LM ID
LMFA08020161
Formula
C18H25NO
Exact Mass
Calculate m/z
271.193614
Sum Composition
NA 18:6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
BBSFQPJZOWFJSG-SCQJVDGFSA-N
InChi (Click to copy)
InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-7,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4-,7-6+,13-12+,15-14+
SMILES (Click to copy)
C(/C=C/C=C/CCC#C/C=C/C=C\C)(=O)NCC(C)C

Other Databases

CHEBI ID
187330
PubChem CID
11054790

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 321.27
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.07
Molar Refractivity 87.58

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Updated at
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