Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090033
Common Name2-Hydroxyflemichapparin C
Systematic Name2-Hydroxy-3-methoxy-8,9-methylenedioxycoumestan
Synonyms-
Exact Mass
326.0427 (neutral)    Calculate m/z:
FormulaC17H10O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257534
METABOLOMICS IDFLIE2CNS0001
InChIKeyQKIMKWTXCITOEA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H10O7/c1-20-12-4-11-8(2-9(12)18)16-15(17(19)24-11)7-3-13-14(22-6-21-
13)5-10(7)23-16/h2-5,18H,6H2,1H3
SMILESC1(OC)C(O)=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
248.57Topological Polar
Surface Area
93.57Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP3.91Molar
Refractivity
82.44