Structure database (LMSD)

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LM IDLMPK12050032
Common NameCorylinal
Systematic Name-
Synonyms-
Exact Mass
282.0528 (neutral)    Calculate m/z:
FormulaC16H10O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257227
METABOLOMICS IDFLIA1ANM0001
InChIKeyRSDJURKESRJBKH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H
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SMILES
C1(O)=CC2OC=C(C3C=CC(O)=C(C=O)C=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
235.77Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.58Molar
Refractivity
76.75