Structure Database (LMSD)

Common Name
Albanitrile B
Systematic Name
Heptadeca-6,8,10-triynedinitrile
Synonyms
LM ID
LMFA09000026
Formula
C17H18N2
Exact Mass
Calculate m/z
250.146998
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)
OTZPKLCQLBLPKM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18N2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h6,8-15H2
SMILES (Click to copy)
N#CCCCCC#CC#CC#CCCCCCC#N

Other Databases

PubChem CID
155545995

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 298.26
Topological Polar Surface Area 47.58
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 3.55
Molar Refractivity 76.11

Admin

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