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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000061
Common NameThuwalallene D
Systematic Name-
Synonyms-
Exact Mass
441.9546 (neutral)    Calculate m/z:
FormulaC15H21O3ClBr2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyVIMKZULNAXAQTR-XXBROKRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H21Br2ClO3/c1-2-12-10(17)7-14-15(20-12)8-13(21-14)11(19)6-9(18)4-3-5-16/h4-5,9-15,19H,2,6-8H2,1H3/t3-,9?,10+,11?,12-,13-,14+,15+/m0/s1
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SMILES
C(C(CC(O)[C@@H]1C[C@H]2O[C@@H](CC)[C@H](Br)C[C@H]2O1)Cl)=[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 Atoms21Rings2Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
318.20Topological Polar
Surface Area
42.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.90Molar
Refractivity
94.99