Structure database (LMSD)

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LM IDLMPK12070006
Common NameMedicarpin 3-O-(6'-malonylgluclside)
Systematic Name-
Synonyms-
Exact Mass
518.1424 (neutral)    Calculate m/z:
FormulaC25H26O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257430
METABOLOMICS IDFLID1AGS0002
HMDB IDHMDB0038776
InChIKeyBQAJKXKYTQTBDK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11
)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H
,8-10H2,1H3,(H,26,27)
SMILESO(C1OC(COC(CC(O)=O)=O)C(O)C(O)C1O)C1C=CC2C3OC4C=C(OC)C=CC=4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings2Rotatable Bonds8
 van der Waals
Molecular Volume
441.82Topological Polar
Surface Area
176.65Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
12
 logP2.51Molar
Refractivity
125.10