Structure Database (LMSD)

Systematic Name
N-isobutyl-7Z-tridecene-10,12-diynamide
Synonyms
LM ID
LMFA08020409
Formula
C17H25NO
Exact Mass
Calculate m/z
259.193614
Sum Composition
NA 17:5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Blainvillea acmella (#1205696)
Magnoliopsida (#3398)
Pungent Alkamides from Spilanthes acmella L. var. oleracea Clarke.,
Biosci Biotechnol Biochem, 1992
Pubmed ID: 27286203

String Representations

InChiKey (Click to copy)
HCEUPTTYCDQZJN-HJWRWDBZSA-N
InChi (Click to copy)
InChI=1S/C17H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h1,8-9,16H,7,10-15H2,2-3H3,(H,18,19)/b9-8-
SMILES (Click to copy)
C(CCCCC/C=C\CC#CC#C)(=O)NCC(C)C

Other Databases

PubChem CID
129848092

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 306.61
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.58
Molar Refractivity 81.79

Admin

Created at
7th Nov 2022
Updated at
7th Nov 2022