Structure database (LMSD)

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LM IDLMPK12070005
Common NameMedicarpin 3-O-glucoside
Systematic Name-
Synonyms-
Exact Mass
432.1420 (neutral)    Calculate m/z:
FormulaC22H24O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257429
METABOLOMICS IDFLID1AGS0001
HMDB IDHMDB0033855
InChIKeyPVEMGMOWXQUWRD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)
29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3
SMILESO(C1OC(CO)C(O)C(O)C1O)C1C=CC2C3OC4C=C(OC)C=CC=4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
368.83Topological Polar
Surface Area
133.28Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP2.49Molar
Refractivity
108.98