Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160013
Common NamePachyrrhizin
Systematic Name-
SynonymsNeorautone
Exact Mass
336.0634 (neutral)    Calculate m/z:
FormulaC19H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID101277
METABOLOMICS IDFLIH1LNF0001
HMDB IDHMDB0034049
InChIKeyPENSQRMNZZWMGV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)
7-15(11)25-19(13)20/h2-8H,9H2,1H3
SMILESC12OC=CC1=CC1C=C(C3=CC4OCOC=4C=C3OC)C(=O)OC=1C=2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
260.84Topological Polar
Surface Area
75.18Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.84Molar
Refractivity
90.48