Structure database (LMSD)

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LM IDLMPK12090038
Common Name-
Systematic Name8,9-Dihydroxy-1-methylcoumestan
SynonymsMutisifurocoumarin
Exact Mass
282.0528 (neutral)    Calculate m/z:
FormulaC16H10O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID3081083
METABOLOMICS IDFLIE9CNM0001
InChIKeyBAEPLXZETIZHEU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O5/c1-7-3-2-4-11-13(7)15-14(16(19)21-11)8-5-9(17)10(18)6-12(8)20-
15/h2-6,17-18H,1H3
SMILESC1=CC2OC(=O)C3C4C=C(O)C(O)=CC=4OC=3C=2C(C)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
215.15Topological Polar
Surface Area
83.81Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
77.94