Structure Database (LMSD)

Common Name
N-isobutyl-2E,4Z-octadecadienoyl amine
Systematic Name
N-isobutyl-2E,4Z-octadecadienoyl amine
Synonyms
  • Pipericine
LM ID
LMFA08020207
Formula
C22H41NO
Exact Mass
Calculate m/z
335.318814
Sum Composition
NA 22:2
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
Piper nigrum (#13216)
Magnoliopsida (#3398)
An amide from fruits of Piper nigrum,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
QQCGKIZHTJLRNN-JUJVUSMPSA-N
InChi (Click to copy)
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16-,19-18+
SMILES (Click to copy)
C(/C=C/C=C\CCCCCCCCCCCCC)(=O)NCC(C)C

Other Databases

HMDB ID
HMDB0031678
PubChem CID
101713141

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 401.03
Topological Polar Surface Area 29.1
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.86
Molar Refractivity 107.7

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Created at
-
Updated at
16th Feb 2024