Structure database (LMSD)

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LM IDLMPK12160047
Common NameNeoraufurane
Systematic Name-
Synonyms-
Exact Mass
338.1154 (neutral)    Calculate m/z:
FormulaC20H18O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260112
METABOLOMICS IDFLII1LNP0001
InChIKeyLROKNLVNTRTDCU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-
11(21)8-15(12)22/h4-10,21-22H,1-3H3
SMILESC1(O)C=CC(C2OC3=CC4OC(C)(C)C=CC=4C(OC)=C3C=2)=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
306.15Topological Polar
Surface Area
72.29Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.47Molar
Refractivity
95.52