Structure Database (LMSD)

Common Name
Triangulyne B
Systematic Name
Tritriaconta-17Z,29E-dien-2,4,6,32-tetrayne-1,8S,31R-triol
Synonyms
LM ID
LMFA05000732
Formula
C33H48O3
Exact Mass
Calculate m/z
492.360345
Sum Composition
FOH 33:10;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)
OWUBELJGCSVHLJ-TUEHXAPJSA-N
InChi (Click to copy)
InChI=1S/C33H48O3/c1-2-32(35)28-24-20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-25-29-33(36)30-26-22-19-23-27-31-34/h1,6,8,24,28,32-36H,3-5,7,9-18,20-21,25,29,31H2/b8-6-,28-24+/t32-,33-/m0/s1
SMILES (Click to copy)
C(C#CC#CC#C[C@@H](O)CCCCCCCC/C=C\CCCCCCCCCC/C=C/[C@@H](O)C#C)O

Other Databases

PubChem CID
5469811

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 579.43
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.34
Molar Refractivity 154.16

Admin

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