Structure Database (LMSD)

Common Name
Albanitrile E
Systematic Name
17-Hydroxyheptadeca-6,8,10-triynenitrile
Synonyms
LM ID
LMFA09000024
Formula
C17H21NO
Exact Mass
Calculate m/z
255.162314
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)
YVXQECMGQRXCRW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H21NO/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h19H,7-15,17H2
SMILES (Click to copy)
N#CCCCCC#CC#CC#CCCCCCCO

Other Databases

PubChem CID
171119203

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 301.33
Topological Polar Surface Area 44.02
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.31
Molar Refractivity 78.07

Admin

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