Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK13060001
Common NameGriseofulvin (W)
Systematic Name-
Synonyms-
Exact Mass
352.0714 (neutral)    Calculate m/z:
FormulaC17H17ClO6
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDibenzofurans, griseofulvins, dibenzopyrans and xanthones [PK1306]
PubChem CID441140
KEGG IDC06686
HMDB IDHMDB0014544
CHEBI ID27779
CAYMAN ID19461
InChIKeyDDUHZTYCFQRHIY-RBHXEPJQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)
15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
SMILES[C@]12([C@H](C)CC(=O)C=C1OC)OC1=C(C(OC)=CC(OC)=C1Cl)C2=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
306.79Topological Polar
Surface Area
73.13Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP3.10Molar
Refractivity
86.64