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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000056
Common NameKatsuurenyne B
Systematic Name-
Synonyms-
Exact Mass
465.8779 (neutral)    Calculate m/z:
FormulaC15H17O2Br3
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID-
InChIKeyITLCGHAZRMVNRW-XRCCKWKSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H17Br3O2/c1-3-5-6-7-15(17,18)14-9-13-12(20-14)8-11(19-13)10(16)4-2/h1,5-6,9-13H,4,7-8H2,2H3/b6-5-/t10-,11+,12+,13+/m1/s1
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SMILES
[C@]12([H])C[C@]([C@]([H])(Br)CC)([H])O[C@@]1([H])C=C(C(Br)(Br)C/C=C\C#C)O2
Click to highlight SMILES
StatusActive
ReferencesTwo New Brominated C 15-acetogenins From the Red Alga Laurencia Japonensis
Nat Prod Res. 2019
DOI: 10.1080/14786419.2019.1590712
PMID: 30931617
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
308.20Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP6.10Molar
Refractivity
94.97