Structure database (LMSD)

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LM IDLMPK12090024
Common NameMirificoumestan glycol
Systematic Name-
Synonyms-
Exact Mass
400.1158 (neutral)    Calculate m/z:
FormulaC21H20O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID13964268
METABOLOMICS IDFLIE1CNI0003
InChIKeyFDDICYCDJLNBGT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O8/c1-21(2,26)15(24)7-11-16-14(8-12(23)18(11)27-3)28-19-10-5-4-9(
22)6-13(10)29-20(25)17(16)19/h4-6,8,15,22-24,26H,7H2,1-3H3
SMILESC1(O)=CC2OC(=O)C3C4C(CC(O)C(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
328.02Topological Polar
Surface Area
133.50Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP4.26Molar
Refractivity
106.78