Structure Database (LMSD)

Common Name
Albanitrile G
Systematic Name
2,17-Dihydroxyoctadeca-6,8,10-triynedinitrile
Synonyms
LM ID
LMFA09000027
Formula
C18H20N2O2
Exact Mass
Calculate m/z
296.152478
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)
DYYGFZGSCMLICU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20N2O2/c19-15-17(21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)16-20/h17-18,21-22H,5,7,9-14H2
SMILES (Click to copy)
N#CC(O)CCCC#CC#CC#CCCCCCC(O)C#N

Other Databases

PubChem CID
171119205

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 333.14
Topological Polar Surface Area 88.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.46
Molar Refractivity 84.53

Admin

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