Structure database (LMSD)

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LM IDLMPK12050069
Common NameLicoricone
Systematic Name-
Synonyms-
Exact Mass
382.1416 (neutral)    Calculate m/z:
FormulaC22H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5319013
METABOLOMICS IDFLIA1LNI0002
KEGG IDC17765
HMDB IDHMDB0029515
CHEBI ID69094
InChIKeyGGWMNTNDTRKETA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3
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SMILES
C1(O)=CC2OC=C(C3C(O)=CC(OC)=C(C/C=C(/C)\C)C=3OC)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
348.36Topological Polar
Surface Area
89.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.30Molar
Refractivity
107.60