Structure Database (LMSD)

Common Name
Triangulyne D
Systematic Name
Hentetraconta-23Z,37E-dien-2,4,6,40-tetrayne-1,8S,39R-triol
Synonyms
LM ID
LMFA05000734
Formula
C41H64O3
Exact Mass
Calculate m/z
604.485545
Sum Composition
FOH 41:10;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
WYHSSCOYSRHYHR-SRKUOHHISA-N
InChi (Click to copy)
InChI=1S/C41H64O3/c1-2-40(43)36-32-28-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-29-33-37-41(44)38-34-30-27-31-35-39-42/h1,3-4,32,36,40-44H,5-26,28-29,33,37,39H2/b4-3-,36-32+/t40-,41-/m0/s1
SMILES (Click to copy)
C(C#CC#CC#C[C@@H](O)CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC/C=C/[C@@H](O)C#C)O

Other Databases

PubChem CID
5469813

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 717.83
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.46
Molar Refractivity 191.10

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