Structure database (LMSD)

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LM IDLMPK12160032
Common NameDerrusnin
Systematic Name4,5,7-Trimethoxy-3-(3,4-methylenedioxyphenyl)coumarin
Synonyms-
Exact Mass
356.0896 (neutral)    Calculate m/z:
FormulaC19H16O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID1715307
METABOLOMICS IDFLIHDCNS0001
InChIKeyPZYZNVLXKYMURF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12
-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3
SMILESC1(OC)C=C(OC)C2C(OC)=C(C3=CC=C4OCOC4=C3)C(=O)OC=2C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
295.53Topological Polar
Surface Area
80.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP4.11Molar
Refractivity
93.81