Structure Database (LMSD)

Common Name
Lanyuamide III
Systematic Name
N-(isobutyl)-12-oxo-tetradeca-2E,4E,8Z,11E-dienamide
Synonyms
  • (2E,4E,8Z,11E)-N-(2-methylpropyl)tetradeca-2,4,8,11-tetraenamide
LM ID
LMFA08020417
Formula
C18H29NO
Exact Mass
Calculate m/z
275.224914
Sum Composition
NA 18:4
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zanthoxylum (#67937)
Magnoliopsida (#3398)
Isobutylamides from the fruit of Zanthoxylum integrifoliolum,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
YFRGJIVWBMOBIT-NPNWTSAVSA-N
InChi (Click to copy)
InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8-,13-12+,15-14+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C\C/C=C/CC)(=O)NCC(C)C

Other Databases

PubChem CID
5318941

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 326.55
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.85
Molar Refractivity 89.04

Admin

Created at
22nd Dec 2023
Updated at
2nd Jul 2024