Structure database (LMSD)

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LM IDLMPK12090002
Common NameTephcalostan B
Systematic Name-
Synonyms-
Exact Mass
348.0634 (neutral)    Calculate m/z:
FormulaC20H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID25243039
InChIKeyXRNDFPSMTRXUIT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H12O6/c1-2-10-3-9-4-12-15(6-13(9)24-10)26-20(21)18-11-5-16-17(23-8-2
2-16)7-14(11)25-19(12)18/h2,4-7,10H,1,3,8H2
SMILESC12OC(C=C)CC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2
StatusActive
ReferencesPhytochemistry, 2009, 70, 95-99
Calculated physicochemical properties (?):
 Heavy Atoms26Rings6Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
276.68Topological Polar
Surface Area
75.41Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP4.14Molar
Refractivity
91.56