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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000063
Common Namethuwalenyne B
Systematic Name-
Synonyms-
Exact Mass
389.9830 (neutral)    Calculate m/z:
FormulaC15H20O2Br2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyGJRKLLLBUNEOJO-WWUNOODYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20Br2O2/c1-3-5-6-7-10(16)13-9-15-14(19-13)8-11(17)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10?,11-,12+,13-,14-,15-/m1/s1
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SMILES
O1[C@@H](CC)[C@H](Br)C[C@H]2O[C@@H](C(C/C=C\C#C)Br)C[C@@H]12
Click to highlight SMILES
StatusActive
ReferencesThuwalallenes A–E and Thuwalenynes A–C: New C15 Acetogenins with Anti-Inflammatory Activity from a Saudi Arabian Red Sea Laurencia sp
Mar Drugs. 2019
DOI: 10.3390/md17110644
PMID: 31731724
Calculated physicochemical properties (?):
 Heavy Atoms19Rings2Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
291.56Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.54Molar
Refractivity
87.94