Structure database (LMSD)

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LM IDLMPK12130073
Common NameAlphitonin
Systematic Name-
Synonyms-
Exact Mass
304.0583 (neutral)    Calculate m/z:
FormulaC15H12O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID12305769
METABOLOMICS IDFL1BACNS0001
HMDB IDHMDB0133543
CHEBI ID69013
InChIKeyVCLACNNZBMRRES-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H12O7/c16-8-4-11(19)13-12(5-8)22-15(21,14(13)20)6-7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2
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SMILES
C12C(=O)C(CC3C=CC(O)=C(O)C=3)(O)OC=1C=C(O)C=C2O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
252.23Topological Polar
Surface Area
129.52Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP1.30Molar
Refractivity
73.67