Structure database (LMSD)

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LM IDLMPK02000059
Common NameThuwalallene C
Systematic Name-
Synonyms-
Exact Mass
389.9830 (neutral)    Calculate m/z:
FormulaC15H20O2Br2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyIYISXRFGBKUBQG-OGQQVJNUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)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
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SMILES
C([C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2CC=CC1)=[C@@]=CBr
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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 Bonds2
 van der Waals
Molecular Volume
291.56Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.92Molar
Refractivity
87.46