Structure database (LMSD)

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LM IDLMPK12160050
Common NameSophorafuran A
Systematic Name2-(2,4-Dihydroxy-3-methoxyphenyl)-5,6-methylenedioxybonzofuran
Synonyms-
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260114
METABOLOMICS IDFLII3CNS0001
InChIKeyJLUJDFKGPNDZDZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-19-16-10(17)3-2-9(15(16)18)12-4-8-5-13-14(21-7-20-13)6-11(8
)22-12/h2-6,17-18H,7H2,1H3
SMILESC1(O)C=CC(C2OC3=CC4OCOC=4C=C3C=2)=C(O)C=1OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
248.38Topological Polar
Surface Area
83.59Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP2.73Molar
Refractivity
77.39