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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000064
Common Namethuwalenyne C
Systematic Name-
Synonyms-
Exact Mass
312.0725 (neutral)    Calculate m/z:
FormulaC15H21O2Br
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyHYCVMFWDIHYUKV-JYLXRMKVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H21BrO2/c1-3-5-6-7-8-9-10-15-13(17)11-12(16)14(4-2)18-15/h1,5-6,8-9,12-15,17H,4,7,10-11H2,2H3/b6-5-,9-8-/t12-,13-,14+,15-/m1/s1
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SMILES
O1[C@@H](CC)[C@H](Br)C[C@@H](O)[C@H]1C/C=C\C/C=C\C#C
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 Atoms18Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
282.00Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.35Molar
Refractivity
80.69