Structure database (LMSD)

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LM IDLMPK13030001
Common NameThysanone
Systematic Name-
Synonyms-
Exact Mass
276.0634 (neutral)    Calculate m/z:
FormulaC14H12O6
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassBenzoisochromanquinones [PK1303]
PubChem CID10333648
InChIKeyNNXPHSFVRRTOJM-OVZGEXIGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
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SMILES
C12C(O)=CC(O)=CC=1C(=O)C1C[C@@](C)([H])O[C@](O)([H])C=1C2=O
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StatusActive
ReferencesTetrahedron Lett., 1991, 32, 5279
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
239.68Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP1.47Molar
Refractivity
67.65