Structure database (LMSD)

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LM IDLMPK12140214
Common NamePinocembrin (W)
Systematic Name-
Synonyms-
Exact Mass
256.0736 (neutral)    Calculate m/z:
FormulaC15H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID68071
METABOLOMICS IDFL2FA9NS0001
KEGG IDC09827
HMDB IDHMDB0141337
CHEBI ID28157
InChIKeyURFCJEUYXNAHFI-ZDUSSCGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
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SMILES
C1(O)C=C2O[C@]([H])(C3C=CC=CC=3)CC(=O)C2=C(O)C=1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
225.86Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.80Molar
Refractivity
68.53