Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000060
Common NameThuwalallene E
Systematic Name-
Synonyms-
Exact Mass
389.9830 (neutral)    Calculate m/z:
FormulaC15H20O2Br2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyNANCNAOQWKKHFD-UNBIJWLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20Br2O2/c1-2-12(17)14-10-15-13(19-14)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/b4-3-/t5-,11+,12?,13+,14+,15+/m0/s1
Click to highlight InChI
SMILES
C([C@@H]1O[C@@H]2C[C@H](C(CC)Br)O[C@@H]2CC=CC1)=[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 Atoms19Rings2Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
291.56Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.92Molar
Refractivity
87.46