Structure Database (LMSD)

Common Name
Neopellitorine A
Systematic Name
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
Synonyms
LM ID
LMFA08020192
Formula
C15H19NO
Exact Mass
Calculate m/z
229.146664
Sum Composition
NA 15:6
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
Artemisia dracunculus (#72341)
Magnoliopsida (#3398)
Alkamides from Artemisia dracunculus.,
Phytochemistry, 2001
Pubmed ID: 11730872

String Representations

InChiKey (Click to copy)
LFYBJVLJNNOYNG-HULFFUFUSA-N
InChi (Click to copy)
InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+
SMILES (Click to copy)
C(/C=C/C=C/CC#CC#CC)(=O)NCC(C)C

Other Databases

HMDB ID
HMDB0037770
CHEBI ID
193284
PubChem CID
636555

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 269.37
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.57
Molar Refractivity 72.46

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Created at
-
Updated at
15th Feb 2024