Structure database (LMSD)

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LM IDLMPK12040005
Common NameRobustaflavone
Systematic Name-
Synonyms3',6''-biapigenin
Exact Mass
538.0900 (neutral)    Calculate m/z:
FormulaC30H18O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID5281694
KEGG IDC10179
InChIKeyBORWSEZUWHQTOK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(2
9)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35
,38H
SMILESC1(O)=CC2OC(C3C=CC(O)=C(C4=C(O)C=C5OC(C6=CC=C(O)C=C6)=CC(=O)C5=C4O)C=3)=CC(=O)C=
2C(O)=C1
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