Structure Database (LMSD)

Common Name
Albanitrile C
Systematic Name
17-Hydroxyoctadeca-6,8,10-triynedinitrile
Synonyms
LM ID
LMFA09000023
Formula
C18H20N2O
Exact Mass
Calculate m/z
280.157563
Status
Active
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)
DASCGFNZWHVXCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20N2O/c19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)17-20/h18,21H,7-15H2
SMILES (Click to copy)
N#CCCCCC#CC#CC#CCCCCCC(O)C#N

Other Databases

PubChem CID
155543570

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 324.35
Topological Polar Surface Area 67.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.20
Molar Refractivity 82.63

Admin

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