Structure database (LMSD)

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LM IDLMPK12040008
Common NameAgathisflavone
Systematic Name-
Synonyms6,8''-biapigenin
Exact Mass
538.0900 (neutral)    Calculate m/z:
FormulaC30H18O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID5281599
KEGG IDC10017
InChIKeyBACLASYRJRZXMY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(2
6)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34
,37-38H
SMILESC1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1C1=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C(O
)C=C1O
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