LIPID MAPS

Structure Database (LMSD)

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Systematic Name

N-isobutyl-2E,4E,8Z,10Z-dodecatetraenamide

Synonyms

LM ID

LMFA08020384

Formula

C₁₆H₂₅NO

Exact Mass

Calculate m/z

247.193614

Sum Composition

NA 16:4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

VLGRWXYRKYWRPX-VSRLVKTQSA-N

InChi (Click to copy)

InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,7-6-,11-10+,13-12+

SMILES (Click to copy)

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

Other Databases

PubChem CID

11413953

Calculated Physicochemical Properties

Heavy Atoms 18

Rings

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 291.95

Topological Polar Surface Area 29.10

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 4.07

Molar Refractivity 79.81

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Created at

16th Nov 2021

Updated at