Structure Database (LMSD)

Common Name
lanyuamide I
Systematic Name
2'-hydroxy-N-(isobutyl)-8-oxo-tetradeca-2E,4E-dienamide
Synonyms
  • 8-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amide
LM ID
LMFA08020415
Formula
C18H31NO2
Exact Mass
Calculate m/z
293.235479
Sum Composition
NA 18:3;O
Status
Curated
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
Zanthoxylum (#67937)
Magnoliopsida (#3398)
Isobutylamides from the fruit of Zanthoxylum integrifoliolum,
Phytochemistry, 1999

String Representations

InChiKey (Click to copy)
AMCKSJIHLFXIIZ-DQBULIGTSA-N
InChi (Click to copy)
InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+
SMILES (Click to copy)
CC(CNC(=O)/C=C/C=C/CCC(CCCCCC)=O)C

Other Databases

PubChem CID
5318939

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 337.98
Topological Polar Surface Area 46.17
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.48
Molar Refractivity 89.62

Admin

Created at
22nd Dec 2023
Updated at
22nd Dec 2023