Structure Database (LMSD)

Common Name
Albanitrile D
Systematic Name
17-Oxoheptadeca-6,8,10-triynenitrile
Synonyms
LM ID
LMFA09000028
Formula
C17H19NO
Exact Mass
Calculate m/z
253.146664
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)
ICEBSFZQPYXLHJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H19NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h17H,7-15H2
SMILES (Click to copy)
N#CCCCCC#CC#CC#CCCCCCC=O

Other Databases

PubChem CID
155529969

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 298.69
Topological Polar Surface Area 40.86
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 3.23
Molar Refractivity 76.56

Admin

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