Structure database (LMSD)

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LM IDLMPK12090043
Common NameGancaonin F
Systematic Name-
Synonyms-
Exact Mass
364.0947 (neutral)    Calculate m/z:
FormulaC21H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5317482
METABOLOMICS IDFLIEBANP0001
InChIKeyYURHIASRSSMERJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)1
1-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3
SMILESC12OC(C)(C)C=CC1=C(OC)C1C3OC4C=C(O)C=CC=4C=3C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings5Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
295.44Topological Polar
Surface Area
84.11Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP5.78Molar
Refractivity
102.34