Structure Database (LMSD)

Common Name
Albanitrile A
Systematic Name
Octadeca-6,8,10-triynedinitrile
Synonyms
LM ID
LMFA09000022
Formula
C18H20N2
Exact Mass
Calculate m/z
264.162648
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty nitriles [FA09]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Mycale (#2622847)
Demospongiae (#6042)
Albanitriles A-G: Antiprotozoal Polyacetylene Nitriles from a Mycale Marine Sponge.,
J Nat Prod, 2019
Pubmed ID: 31833368

String Representations

InChiKey (Click to copy)
URGAWGKHURDNMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2
SMILES (Click to copy)
N#CCCCCC#CC#CC#CCCCCCCC#N

Other Databases

PubChem CID
155564589

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 315.56
Topological Polar Surface Area 47.58
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 3.94
Molar Refractivity 80.72

Admin

Created at
12th May 2022
Updated at
12th May 2022