Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12040006
Common NameSciadopitysin
Systematic Name-
Synonyms-
Exact Mass
580.1369 (neutral)    Calculate m/z:
FormulaC33H24O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassBiflavonoids and polyflavonoids [PK1204]
PubChem CID5281696
KEGG IDC10182
InChIKeyYCXRBCHEOFVYEN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32
)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4
-15,34-36H,1-3H3
SMILESC1(OC)=CC2OC(C3C=CC(OC)=C(C4=C(O)C=C(O)C5C(=O)C=C(C6=CC=C(OC)C=C6)OC4=5)C=3)=CC(
=O)C=2C(O)=C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings6Aromatic Rings6Rotatable Bonds6
 van der Waals
Molecular Volume
485.56Topological Polar
Surface Area
148.80Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP7.84Molar
Refractivity
159.70