Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12040001
Common NameIsochamaejasmin
Systematic Name-
Synonyms3,3''-binaringenin
Exact Mass
542.1213 (neutral)    Calculate m/z:
FormulaC30H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID390361
KEGG IDC09758
InChIKeyRNQBLQALVMHBKH-SQYWJIFTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39
-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26
,29-36H/t25-,26+,29+,30-
SMILESC1(O)=CC2O[C@H](C3C=CC(O)=CC=3)[C@@]([H])([C@]3([H])C(=O)C4=C(O)C=C(O)C=C4O[C@H]
3C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings6Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
460.74Topological Polar
Surface Area
178.12Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP4.49Molar
Refractivity
138.14