Structure database (LMSD)

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LM IDLMPK13110001
Common NameKhellin (W)
Systematic Name-
Synonyms-
Exact Mass
260.0685 (neutral)    Calculate m/z:
FormulaC14H12O5
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassBenzopyranoids [PK1311]
PubChem CID3828
KEGG IDC09010
CHEBI ID6133
InChIKeyHSMPDPBYAYSOBC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
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SMILES
C12C(=O)C=C(C)OC=1C(OC)=C1C(C=CO1)=C2OC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
209.09Topological Polar
Surface Area
61.81Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP3.76Molar
Refractivity
70.21