Structure database (LMSD)

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LM IDLMPK12140049
Common NameLophirone J
Systematic Name(S)-2,3-Dihydro-7-methoxy-2-[2-(4-methoxyphenyl)-5-benzofuranyl]-4H-1-
benzopyran-4-one
Synonyms-
Exact Mass
400.1311 (neutral)    Calculate m/z:
FormulaC25H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607816
METABOLOMICS IDFL2F1ANN0002
InChIKeyGIIGHMRSPFEORX-DEOSSOPVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H20O5/c1-27-18-6-3-15(4-7-18)23-12-17-11-16(5-10-22(17)29-23)24-14-21(26)20-9-8-19(28-2)13-25(20)30-24/h3-13,24H,14H2,1-2H3/t24-/m0/s1
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SMILES
C1(OC)C=C2O[C@H](C3C=CC4OC(C5C=CC(OC)=CC=5)=CC=4C=3)CC(=O)C2=CC=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
350.57Topological Polar
Surface Area
59.97Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.82Molar
Refractivity
113.51