Structure database (LMSD)

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LM IDLMPK12070029
Common NameDemethylmedicarpin
Systematic Name3,9-Dihydroxypterocarpan
Synonyms-
Exact Mass
256.0736 (neutral)    Calculate m/z:
FormulaC15H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID3347979
METABOLOMICS IDFLID1ANS0002
HMDB IDHMDB0138504
InChIKeyODMIEGVTNZNSLD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1
-6,12,15-17H,7H2
SMILESC1(O)C=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings4Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
216.14Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.99Molar
Refractivity
68.31