LIPID MAPS

Structure Database (LMSD)

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Systematic Name

N-Isobutyl-2E,4E,10E-dodecatriene-8-ynamide

Synonyms

LM ID

LMFA08020380

Formula

C₁₆H₂₃NO

Exact Mass

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245.177964

Sum Composition

NA 16:5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NFFPFDVUIWBNTI-NOPLWHKLSA-N

InChi (Click to copy)

InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-5,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4+,11-10+,13-12+

SMILES (Click to copy)

C(/C=C/C=C/CCC#C/C=C/C)(=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

15609887

Calculated Physicochemical Properties

Heavy Atoms 18

Rings

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 289.31

Topological Polar Surface Area 29.10

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 3.52

Molar Refractivity 78.44

Admin

Created at

16th Nov 2021

Updated at