Structure database (LMSD)

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LM IDLMPK12040010
Common NameCupressuflavone
Systematic Name-
Synonyms8,8''-biapigenin
Exact Mass
538.0900 (neutral)    Calculate m/z:
FormulaC30H18O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID5281609
KEGG IDC10034
InChIKeyLADPNODMUXOPRG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39
-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36
H
SMILESC12C(=O)C=C(C3=CC=C(O)C=C3)OC=1C(C1C3OC(C4C=CC(O)=CC=4)=CC(=O)C=3C(O)=CC=1O)=C(O
)C=C2O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings6Aromatic Rings6Rotatable Bonds3
 van der Waals
Molecular Volume
433.66Topological Polar
Surface Area
181.80Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP6.93Molar
Refractivity
145.04