LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK02000053
Common NameLaurenenyne A
Systematic Name-
Synonyms-
Exact Mass
387.9674 (neutral)    Calculate m/z:
FormulaC15H18Br2O2
CategoryPolyketides [PK]
Main ClassHalogenated acetogenins [PK02]
Sub Class-
PubChem CID22832757
InChIKeyZAKKSVIAKVSQCR-SXATZZDESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H18Br2O2/c1-3-5-6-7-8-11-14(17)15-13(18-11)9-12(19-15)10(16)4-2/h1,5-6,8,10,12-15H,4,7,9H2,2H3/b6-5-,11-8+/t10?,12-,13+,14-,15-/m1/s1
Click to highlight InChI
SMILES
[C@]12([H])C[C@]([H])(C(Br)CC)O[C@@]1([H])[C@]([H])(Br)/C(=C\C/C=C\C#C)/O2
Click to highlight SMILES
StatusActive
ReferencesTetrahedron, Vol. 49, Iss. 10, 1993, 2033-2042.
Calculated physicochemical properties (?):
 Heavy Atoms19Rings2Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
288.92Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.38Molar
Refractivity
87.11