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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000058
Common NameThuwalallene B
Systematic Name-
Synonyms-
Exact Mass
405.9779 (neutral)    Calculate m/z:
FormulaC15H20O3Br2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeySNQLUCRWXUPRSU-MTFQOWNBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20Br2O3/c1-2-11-10(17)7-13-15(19-11)8-14-12(20-14)6-9(18-13)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3/t3-,9-,10+,11-,12+,13+,14-,15+/m0/s1
Click to highlight InChI
SMILES
C([C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2C[C@@H]2O[C@@H]2C1)=[C@@]=CBr
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 Atoms20Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
290.63Topological Polar
Surface Area
35.13Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP5.70Molar
Refractivity
88.00