LIPID MAPS

Structure Database (LMSD)

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Systematic Name

N-Isobutyl-2E,4E,8Z-dodecatrienamide

Synonyms

LM ID

LMFA08020381

Formula

C₁₆H₂₇NO

Exact Mass

Calculate m/z

249.209264

Sum Composition

NA 16:3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BIALAUUMSWBKIU-AYDIKMHNSA-N

InChi (Click to copy)

InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)/b7-6-,11-10+,13-12+

SMILES (Click to copy)

C(/C=C/C=C/CC/C=C\CCC)(=O)NCC(C)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Echinacea purpurea (#53751)

Magnoliopsida (#3398)

Alkamides from the roots of Echinacea purpurea,
Phytochemistry, 1988

DOI: 10.1016/0031-9422(88)80156-0

Other Databases

PubChem CID

15609890

Calculated Physicochemical Properties

Heavy Atoms 18

Rings

Aromatic Rings

Rotatable Bonds 9

Van der Waals Molecular Volume 294.59

Topological Polar Surface Area 29.10

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 4.29

Molar Refractivity 79.90

Admin

Created at

16th Nov 2021

Updated at