Structure database (LMSD)

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LM IDLMPK12070050
Common Name(-)-Maackiain
Systematic Name3-Hydroxy-8,9-methylenedioxypterocarpan
SynonymsInermin
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID91510
METABOLOMICS IDFLID1CNS0001
InChIKeyHUKSJTUUSUGIDC-ZBEGNZNMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16
(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
SMILESC1(O)=CC2OC[C@@]3([H])C4C=C5OCOC5=CC=4O[C@@]3([H])C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings5Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
229.87Topological Polar
Surface Area
65.43Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP3.02Molar
Refractivity
72.77