Structure database (LMSD)

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LM IDLMPK12160035
Common NameAmbofuranol
Systematic Name6-Hydroxy-2-(2-hydroxy-4-methoxyphenyl)-3-methoxy-5-prenylbenzofuran
Synonyms-
Exact Mass
354.1467 (neutral)    Calculate m/z:
FormulaC21H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260108
METABOLOMICS IDFLII1ANI0001
InChIKeyCRFPSPZXZWQQHE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O5/c1-12(2)5-6-13-9-16-19(11-17(13)22)26-21(20(16)25-4)15-8-7-14(
24-3)10-18(15)23/h5,7-11,22-23H,6H2,1-4H3
SMILESC1(OC)C=CC(C2OC3=CC(O)=C(C/C=C(\C)/C)C=C3C=2OC)=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
324.91Topological Polar
Surface Area
72.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.04Molar
Refractivity
101.22