Structure database (LMSD)

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LM IDLMPK12160049
Common NameIsopterofuran
Systematic Name6-Hydroxy-2-(4-hydroxy-2,3-dimethoxyphenyl)benzofuran
Synonyms-
Exact Mass
286.0841 (neutral)    Calculate m/z:
FormulaC16H14O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID21787915
METABOLOMICS IDFLII3ANS0002
InChIKeyMJXRPRSQGHPZMK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H14O5/c1-19-15-11(5-6-12(18)16(15)20-2)14-7-9-3-4-10(17)8-13(9)21-14
/h3-8,17-18H,1-2H3
SMILESC1(O)C=CC(C2OC3=CC(O)=CC=C3C=2)=C(OC)C=1OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
241.05Topological Polar
Surface Area
72.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.53Molar
Refractivity
78.08