Structure database (LMSD)

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LM IDLMPK12050036
Common NamePsoralenol
Systematic Name-
Synonyms-
Exact Mass
338.1154 (neutral)    Calculate m/z:
FormulaC20H18O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5320772
METABOLOMICS IDFLIA1ANP0004
InChIKeyIPXXMSXJVCGTCG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
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SMILES
C1(O)=CC2OC=C(C3C=CC4OC(C)(C)C(O)CC=4C=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
295.25Topological Polar
Surface Area
81.97Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP4.71Molar
Refractivity
95.13