Structure Database (LMSD)

Common Name
Triangulyne A
Systematic Name
Dotriaconta-16Z,28E-dien-2,4,6,31-tetrayne-1,8S,30R-triol
Synonyms
LM ID
LMFA05000731
Formula
C32H46O3
Exact Mass
Calculate m/z
478.344695
Sum Composition
FOH 32:10;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oceanapia (#283402)
Demospongiae (#6042)
Triangulynes A-H and trangulynic acid, new cytotxic polyacetylenes from the marine sponge Pellina triangulata.,
J Nat Prod, 1996
Pubmed ID: 8991958

String Representations

InChiKey (Click to copy)
QTLSWJYHGFEXNL-FFUIAIKSSA-N
InChi (Click to copy)
InChI=1S/C32H46O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,7,9,23,27,31-35H,3-6,8,10-17,19-20,24,28,30H2/b9-7-,27-23+/t31-,32-/m0/s1
SMILES (Click to copy)
C(C#CC#CC#C[C@@H](O)CCCCCCC/C=C\CCCCCCCCCC/C=C/[C@@H](O)C#C)O

Other Databases

PubChem CID
5469810

Calculated Physicochemical Properties

Heavy Atoms 35
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 562.13
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.95
Molar Refractivity 149.54

Admin

Created at
6th Jul 2021
Updated at
6th Jul 2021