Structure Database (LMSD)

Common Name
C16:3(7Z,10Z,13Z)-solamine
Systematic Name
N,N-bis[3-(dimethylamino)butyl]hexadeca-7Z,10Z,13Z-trienamide
Synonyms
LM ID
LMFA08020457
Formula
Exact Mass
Calculate m/z
447.418862
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum bulbocastanum (#147425)
Magnoliopsida (#3398)
Characterization and Potential Role of Fatty Acid-Solamine Conjugates in Plant Defense against Herbivores and Pathogens in Wild Potato Species.,
J Agric Food Chem, 2025
Pubmed ID: 40413644

String Representations

InChiKey (Click to copy)
GLBMDJBDZBIYAN-JPFHKJGASA-N
InChi (Click to copy)
InChI=1S/C28H53N3O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(32)31(26-21-19-24-29(2)3)27-22-20-25-30(4)5/h7-8,10-11,13-14H,6,9,12,15-27H2,1-5H3/b8-7-,11-10-,14-13-
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\CC)(=O)N(CCCCN(C)C)CCCCN(C)C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 524.19
Topological Polar Surface Area 26.79
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 7.45
Molar Refractivity 144.15

Admin

Created at
22nd Sep 2025
Updated at
22nd Sep 2025