Structure database (LMSD)

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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
InChIInChI=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
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
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